Gaussian 09 GINC-KIMIK2025 CBGUSER 000186998 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14055.inp" -scrdir="/scratch/" chk=000186998.chk nprocshared=4 mem=7GB #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 000186998 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 16 16 16 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 29 7 30 11 33 5 7 22 6 12 8 10 11 23 9 13 14 16 11 24 14 25 15 26 27 17 18 17 28 19 20 31 21 32 21 34 35 1.4229 0.9942 1.4365 0.9822 1.3713 0.9913 1.5149 1.5566 1.1197 1.3778 1.4359 1.4553 1.4637 1.5134 1.1143 1.4343 1.4025 1.4443 1.4029 1.3458 1.0879 1.3607 1.0936 1.4025 1.0913 1.089 1.4321 1.4452 1.4018 1.0897 1.4454 1.3626 1.0887 1.3625 1.089 1.4386 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 11 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 11 6 6 9 8 8 14 6 6 11 3 3 7 5 5 14 8 8 15 9 9 12 13 13 17 9 9 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 33 5 7 22 7 22 22 6 12 12 8 10 10 4 11 23 11 23 23 9 13 13 14 16 16 11 24 24 7 10 10 14 25 25 15 26 26 12 27 27 17 18 18 17 28 28 16 19 19 20 31 31 21 32 32 21 34 34 20 35 35 110.0053 110.1004 112.4277 111.6614 108.3805 102.9965 113.597 109.5982 110.0818 121.7089 117.3197 120.9282 119.9111 119.8507 120.2366 104.1853 109.6811 108.6769 111.0695 111.4237 111.5179 118.5763 122.5213 118.9022 119.2701 119.811 120.9189 119.8216 117.6615 122.5127 109.9179 125.3545 124.7237 120.5967 117.539 121.8631 121.4092 119.5105 119.0803 120.713 118.0981 121.189 119.4985 121.7367 118.7648 121.0363 119.4342 119.5295 119.3426 118.7898 121.8676 120.6896 118.0505 121.2599 120.6625 117.9975 121.3401 120.5353 121.3369 118.1278 120.5581 121.3146 118.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 30 30 30 33 33 1 1 7 7 22 22 1 1 1 5 5 5 22 22 22 4 4 12 12 4 4 6 6 5 5 10 10 5 5 8 8 2 2 4 4 23 23 6 6 13 13 6 6 9 9 8 8 16 16 8 8 14 14 6 6 24 24 5 5 25 25 8 8 26 26 13 13 18 18 13 13 17 17 9 9 28 28 15 15 16 16 15 15 31 31 17 17 32 32 18 18 34 34 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 7 7 7 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 22 4 11 23 7 10 6 12 6 12 6 12 2 11 23 2 11 23 2 11 23 8 10 8 10 14 25 14 25 9 13 9 13 11 24 11 24 3 10 3 10 3 10 14 16 14 16 15 26 15 26 12 27 12 27 17 28 17 28 3 7 3 7 9 27 9 27 17 18 17 18 16 19 16 19 20 31 20 31 15 19 15 19 21 32 21 32 21 34 21 34 20 35 20 35 19 35 19 35 -71.5353 54.3273 170.9442 176.698 -64.3406 57.8076 -177.6158 1.6914 149.8619 -32.5107 26.9234 -155.4492 -96.6678 80.9595 -40.6794 -158.6905 76.3211 84.0432 -33.9679 -158.9563 -152.6295 89.3594 -35.629 176.7545 -3.7098 -0.7881 178.7477 -177.1922 3.1968 0.4547 -179.1562 0.5119 -179.6326 -179.022 0.8335 -11.0756 169.6536 168.4586 -10.8122 87.3872 -91.9253 -157.9859 22.7016 -33.0506 147.637 0.0872 -179.9809 -179.7736 0.1583 179.9928 -0.071 -0.1521 179.784 -0.4233 179.5526 179.6455 -0.3786 -0.0669 179.9713 179.8639 -0.0979 -179.0577 0.1498 0.1764 179.3839 0.1644 -179.8107 179.7583 -0.2169 0.0532 -179.9606 -179.8832 0.103 0.0413 -179.9834 -179.9452 0.03 179.989 -0.0366 -0.0247 179.9497 -0.0332 179.9923 179.9285 -0.0459 -0.0154 179.9994 179.9592 -0.026 0.004 179.9903 -179.9696 0.0167 -0.0055 -179.9921 179.9792 -0.0074 0.0115 179.9985 -179.9753 0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10405 LenP2D= 33965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00636 0.00954 0.01297 0.01412 0.01612 0.01638 0.01647 0.01661 0.01709 0.01731 0.01740 0.01831 0.01884 0.01923 0.01944 0.01994 0.02033 0.02045 0.02046 0.02057 0.02059 0.02068 0.02079 0.02145 0.02181 0.02249 0.02327 0.04294 0.04771 0.05853 0.06457 0.07494 0.08461 0.13421 0.15194 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16026 0.16088 0.16353 0.16439 0.18114 0.19920 0.22000 0.22040 0.22480 0.22573 0.23362 0.23881 0.24231 0.24497 0.24761 0.24867 0.24985 0.25531 0.28728 0.30390 0.31583 0.31824 0.32170 0.34414 0.34679 0.34812 0.34897 0.34926 0.34935 0.34949 0.34961 0.35021 0.35262 0.35471 0.36352 0.37145 0.37191 0.37971 0.38651 0.39591 0.40329 0.41410 0.41904 0.43566 0.44564 0.45229 0.45627 0.46634 0.48998 0.49386 0.50193 0.50919 0.51109 0.51438 0.51773 0.54255 RFO step: Lambda=-1.20579763D-07. 1 2 3 0.00077747 0.00000181 0.00000000 0.00000168 0.00000019 0.00000019 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.76374 1.88266 2.81368 1.86894 2.65971 1.87219 2.89390 2.91643 2.09460 2.66115 2.70172 2.75393 2.78090 2.84773 2.09230 2.76487 2.67895 2.71823 2.67800 2.58281 2.07210 2.62776 2.06792 2.67874 2.07006 2.07147 2.75570 2.72399 2.67303 2.07396 2.72414 2.62941 2.07285 2.62886 2.07244 2.72073 2.07035 2.07031 1.84501 1.90200 1.94338 1.97437 1.90853 1.83351 1.97887 1.88401 1.87600 2.09086 2.07746 2.11168 2.08831 2.07380 2.12090 1.84095 1.94002 1.90522 1.94366 1.91198 1.92022 2.07042 2.15262 2.06014 2.08203 2.08888 2.11228 2.11572 2.08295 2.08364 1.94599 2.19244 2.14266 2.10698 2.05582 2.12038 2.13469 2.09989 2.04859 2.10684 2.07224 2.10409 2.08345 2.12908 2.07065 2.12870 2.07272 2.08177 2.07050 2.07512 2.13757 2.11062 2.07223 2.10033 2.10896 2.07162 2.10260 2.10101 2.09900 2.08318 2.10001 2.09964 2.08353 -1.46981 0.75366 2.76258 2.99194 -1.18239 0.93888 -3.05068 0.02280 2.75735 -0.46912 0.57133 -2.65514 -1.50485 1.55186 -0.81788 -2.92436 1.23061 1.40305 -0.70343 -2.83164 -2.79936 1.37735 -0.75087 3.04238 -0.11869 -0.01263 3.10948 -3.04918 0.09660 0.00649 -3.13092 0.00551 -3.13818 -3.11606 0.02344 -0.18440 3.00211 2.93733 -0.15934 1.48583 -1.58992 -2.75008 0.45736 -0.62666 2.58079 0.00750 -3.13782 -3.13211 0.00575 3.13623 -0.01052 -0.00744 3.12899 -0.01385 3.13040 3.13152 -0.00741 -0.00028 3.14157 3.13751 -0.00382 -3.07229 -0.00609 0.02436 3.09057 0.00703 -3.13727 -3.13891 -0.00002 0.00359 -3.13871 -3.13298 0.00791 0.00206 3.14144 -3.13884 0.00053 -3.14137 0.00029 -0.00049 3.14117 -0.00364 3.14025 3.13769 -0.00160 -0.00019 -3.14156 3.13909 -0.00228 0.00009 -3.14144 -3.14157 0.00009 -0.00021 3.14140 3.14115 -0.00042 0.00027 -3.14134 -3.14139 0.00018 0.00006 0.00000 -0.00005 0.00002 0.00012 0.00001 0.00001 -0.00007 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00006 0.00001 0.00006 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00015 0.00006 0.00016 -0.00001 0.00010 -0.00003 -0.00015 -0.00002 0.00011 -0.00004 0.00008 0.00016 0.00000 0.00004 0.00006 0.00001 0.00008 0.00007 0.00005 0.00007 0.00002 0.00009 0.00001 0.00003 0.00003 -0.00002 0.00008 0.00003 -0.00003 0.00008 0.00005 0.00008 0.00004 0.00003 0.00003 0.00003 0.00005 -0.00010 -0.00002 0.00022 -0.00009 0.00012 -0.00022 -0.00003 0.00003 0.00027 -0.00031 0.00003 -0.00004 0.00006 -0.00001 0.00013 -0.00040 0.00023 0.00029 -0.00017 -0.00007 0.00005 -0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00009 0.00018 -0.00010 -0.00013 0.00018 -0.00008 0.00001 -0.00004 0.00003 -0.00002 0.00009 -0.00008 -0.00007 -0.00006 0.00013 0.00004 -0.00004 0.00000 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-0.00015 -0.00003 -0.00040 -0.00039 -0.00027 -0.00019 -0.00018 -0.00006 0.00007 0.00002 0.00013 0.00009 0.00004 0.00005 -0.00003 -0.00002 -0.00008 -0.00041 -0.00003 -0.00036 0.00003 -0.00009 -0.00002 -0.00014 0.00056 0.00043 0.00056 0.00042 0.00050 0.00037 -0.00007 0.00001 0.00024 0.00032 0.00008 -0.00003 -0.00025 -0.00036 0.00018 0.00013 0.00009 0.00005 -0.00014 -0.00015 -0.00006 -0.00006 -0.00044 -0.00028 -0.00031 -0.00015 -0.00012 -0.00008 -0.00013 -0.00009 0.00000 0.00005 0.00010 0.00015 0.00018 0.00008 0.00014 0.00003 -0.00010 -0.00006 -0.00005 -0.00001 -0.00011 0.00000 -0.00011 0.00000 0.00000 0.00002 -0.00011 -0.00009 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00004 -0.00001 0.00006 0.00000 -0.00009 0.00004 0.00024 0.00002 0.00009 -0.00014 -0.00009 -0.00001 0.00004 -0.00003 0.00004 0.00013 0.00000 0.00009 0.00001 -0.00002 0.00004 0.00004 0.00003 0.00009 0.00002 0.00009 0.00000 0.00001 0.00009 -0.00008 0.00006 0.00003 -0.00009 0.00012 0.00003 0.00012 0.00002 -0.00004 0.00002 0.00002 -0.00025 -0.00013 -0.00023 0.00001 -0.00011 0.00009 -0.00016 0.00003 0.00017 0.00017 -0.00025 0.00006 -0.00007 0.00003 0.00004 0.00021 -0.00036 0.00027 0.00009 -0.00008 -0.00011 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00009 0.00020 -0.00010 -0.00011 0.00014 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00010 -0.00013 -0.00007 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00005 -0.00006 0.00001 -0.00007 0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00099 0.00070 0.00089 -0.00534 -0.00530 -0.00549 0.00130 0.00103 -0.00055 -0.00086 -0.00028 -0.00059 -0.00042 -0.00072 -0.00014 0.00011 0.00025 -0.00034 -0.00008 0.00005 -0.00028 -0.00002 0.00011 0.00011 0.00016 0.00044 0.00049 0.00019 0.00022 -0.00011 -0.00008 -0.00036 -0.00066 -0.00041 -0.00071 0.00035 0.00026 0.00040 0.00031 0.00033 0.00058 0.00041 0.00067 0.00029 0.00055 -0.00002 -0.00007 0.00026 0.00021 0.00014 -0.00002 -0.00016 -0.00032 0.00034 0.00036 0.00040 0.00042 -0.00011 -0.00003 -0.00016 -0.00009 -0.00046 -0.00076 -0.00036 -0.00067 -0.00028 -0.00030 -0.00031 -0.00033 0.00000 -0.00001 0.00015 0.00014 0.00011 -0.00001 0.00012 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00007 -0.00013 -0.00001 0.00001 0.00003 -0.00011 -0.00009 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00002 2.76380 1.88266 2.81359 1.86897 2.65995 1.87221 2.89399 2.91629 2.09451 2.66115 2.70175 2.75390 2.78094 2.84786 2.09230 2.76497 2.67896 2.71822 2.67803 2.58285 2.07212 2.62785 2.06794 2.67884 2.07006 2.07149 2.75579 2.72391 2.67309 2.07399 2.72404 2.62953 2.07288 2.62898 2.07246 2.72068 2.07037 2.07033 1.84477 1.90187 1.94315 1.97438 1.90842 1.83360 1.97871 1.88404 1.87617 2.09103 2.07721 2.11173 2.08824 2.07383 2.12095 1.84116 1.93966 1.90549 1.94375 1.91189 1.92012 2.07048 2.15260 2.06010 2.08204 2.08888 2.11226 2.11563 2.08315 2.08354 1.94588 2.19258 2.14262 2.10700 2.05582 2.12036 2.13471 2.10000 2.04846 2.10678 2.07225 2.10415 2.08347 2.12905 2.07066 2.12875 2.07265 2.08178 2.07042 2.07515 2.13761 2.11060 2.07226 2.10033 2.10893 2.07164 2.10261 2.10101 2.09901 2.08316 2.10002 2.09966 2.08351 -1.46882 0.75436 2.76347 2.98660 -1.18769 0.93340 -3.04938 0.02382 2.75680 -0.46998 0.57105 -2.65573 -1.50527 1.55114 -0.81802 -2.92425 1.23086 1.40271 -0.70351 -2.83159 -2.79964 1.37732 -0.75076 3.04249 -0.11853 -0.01219 3.10997 -3.04899 0.09682 0.00637 -3.13100 0.00514 -3.13884 -3.11648 0.02272 -0.18405 3.00237 2.93773 -0.15903 1.48615 -1.58933 -2.74967 0.45803 -0.62636 2.58134 0.00748 -3.13790 -3.13185 0.00596 3.13637 -0.01054 -0.00760 3.12867 -0.01351 3.13076 3.13192 -0.00699 -0.00039 3.14154 3.13735 -0.00390 -3.07275 -0.00685 0.02400 3.08990 0.00675 -3.13758 -3.13922 -0.00036 0.00359 -3.13872 -3.13282 0.00805 0.00217 3.14143 -3.13873 0.00053 -3.14138 0.00029 -0.00051 3.14117 -0.00370 3.14032 3.13756 -0.00161 -0.00018 -3.14153 3.13899 -0.00237 0.00011 -3.14143 -3.14156 0.00008 -0.00022 3.14142 3.14113 -0.00042 0.00026 -3.14138 -3.14138 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000017 0.005872 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.838750e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 29 7 30 11 33 5 7 22 6 12 8 10 11 23 9 13 14 16 11 24 14 25 15 26 27 17 18 17 28 19 20 31 21 32 21 34 35 1.4625 0.9963 1.4889 0.989 1.4075 0.9907 1.5314 1.5433 1.1084 1.4082 1.4297 1.4573 1.4716 1.507 1.1072 1.4631 1.4176 1.4384 1.4171 1.3668 1.0965 1.3906 1.0943 1.4175 1.0954 1.0962 1.4583 1.4415 1.4145 1.0975 1.4416 1.3914 1.0969 1.3911 1.0967 1.4397 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 11 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 11 6 6 9 8 8 14 6 6 11 3 3 7 5 5 14 8 8 15 9 9 12 13 13 17 9 9 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 33 5 7 22 7 22 22 6 12 12 8 10 10 4 11 23 11 23 23 9 13 13 14 16 16 11 24 24 7 10 10 14 25 25 15 26 26 12 27 27 17 18 18 17 28 28 16 19 19 20 31 31 21 32 32 21 34 34 20 35 35 105.7115 108.9768 111.3475 113.1231 109.3508 105.0525 113.3809 107.9461 107.4871 119.7977 119.0295 120.9901 119.6512 118.8202 121.5189 105.4789 111.1551 109.1609 111.3636 109.5483 110.0207 118.6264 123.3361 118.0374 119.2914 119.6838 121.0245 121.222 119.3445 119.3841 111.497 125.6178 122.7656 120.7211 117.7897 121.4888 122.3085 120.3151 117.3758 120.7133 118.7308 120.5557 119.373 121.9873 118.6397 121.9653 118.7579 119.2768 118.6307 118.8956 122.4736 120.9295 118.7302 120.3403 120.8346 118.695 120.4704 120.3789 120.2639 119.3572 120.3218 120.3005 119.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 29 29 29 30 30 30 33 33 1 1 7 7 22 22 1 1 1 5 5 5 22 22 22 4 4 12 12 4 4 6 6 5 5 10 10 5 5 8 8 2 2 4 4 23 23 6 6 13 13 6 6 9 9 8 8 16 16 8 8 14 14 6 6 24 24 5 5 25 25 8 8 26 26 13 13 18 18 13 13 17 17 9 9 28 28 15 15 16 16 15 15 31 31 17 17 32 32 18 18 34 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 7 7 7 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 22 4 11 23 7 10 6 12 6 12 6 12 2 11 23 2 11 23 2 11 23 8 10 8 10 14 25 14 25 9 13 9 13 11 24 11 24 3 10 3 10 3 10 14 16 14 16 15 26 15 26 12 27 12 27 17 28 17 28 3 7 3 7 9 27 9 27 17 18 17 18 16 19 16 19 20 31 20 31 15 19 15 19 21 32 21 32 21 34 21 34 20 35 20 35 19 35 19 -84.2137 43.1814 158.2843 171.4254 -67.7457 53.7941 -174.7909 1.3062 157.9847 -26.8785 32.7348 -152.1284 -86.2215 88.9153 -46.861 -167.5535 70.5089 80.3888 -40.3037 -162.2413 -160.3913 78.9161 -43.0214 174.3157 -6.8004 -0.7237 178.1602 -174.7051 5.5347 0.3717 -179.3884 0.3155 -179.8043 -178.5374 1.3428 -10.5656 172.0082 168.2966 -9.1296 85.1316 -91.0955 -157.5682 26.2047 -35.9047 147.8682 0.4297 -179.7839 -179.4569 0.3295 179.6929 -0.603 -0.4263 179.2778 -0.7937 179.3588 179.4229 -0.4247 -0.0163 179.9986 179.7663 -0.2188 -176.0295 -0.3488 1.3956 177.0764 0.4027 -179.7525 -179.8461 -0.0013 0.2059 -179.8347 -179.5064 0.453 0.1183 179.9912 -179.8425 0.0304 -179.9875 0.0164 -0.0278 179.976 -0.2088 179.9231 179.7763 -0.0918 -0.0109 -179.9982 179.8569 -0.1304 0.0051 -179.991 -179.9988 0.0051 -0.0122 179.9889 179.9749 -0.024 0.0154 -179.9857 -179.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 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1.26696 1.16396 1.03650 0.48171 0.42199 0.23724 1.13227 0.85954 0.93838 0.90901 1.29986 1.14758 1.01775 0.47907 0.40622 0.27137 1.13226 0.85947 0.94609 0.89183 1.18046 0.99169 1.30018 0.40028 0.20098 0.51902 1.17437 0.81397 0.73823 0.58124 0.86779 0.79602 0.91276 0.03783 0.05721 0.21064 1.17430 0.81374 0.75073 0.41944 0.90189 0.92869 0.78716 -0.06504 -0.09886 0.19277 1.17429 0.81372 0.74757 0.47717 0.92082 0.91454 0.79103 -0.11910 -0.08639 0.19876 1.17439 0.81398 0.73761 0.65319 0.93146 0.90701 0.73139 0.21783 0.13183 -0.01293 1.17429 0.81367 0.74949 0.45782 0.92048 0.92614 0.78271 -0.07097 -0.18764 0.21461 1.17431 0.81374 0.75341 0.44333 0.93432 0.91875 0.77357 -0.13067 -0.35386 0.19563 1.17420 0.81399 0.73380 0.56906 0.92038 0.92039 0.83733 0.08268 0.21815 0.28419 1.17441 0.81386 0.77018 0.30645 0.94209 0.78102 0.81701 -0.05945 -0.06695 0.22157 1.17434 0.81395 0.74970 0.55440 0.94836 0.93118 0.75450 0.07861 0.12695 0.23701 1.17428 0.81383 0.74508 0.58383 0.92904 0.93866 0.77661 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11.8745 -1.5766 1.6889 90.1783 -58.3898 17.8671 23.7540 -48.6491 36.0811 -27.0076 -6.5804 8.7733 3.2718 -6993.0285 -1539.5928 -259.1785 278.5699 -195.1052 226.2708 34.0849 -157.5708 -13.7081 -1507.3598 -1279.1041 -355.1598 -18.9939 -65.0901 48.9898 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671577 0.000000 4.854776 3.144587 0.000000 1.462508 2.413559 3.733899 0.000000 2.498628 3.139373 4.271313 1.531386 0.000000 3.771076 3.572719 3.803102 2.543926 1.408222 0.000000 2.452859 1.488937 2.409632 1.543308 2.569580 2.945162 0.000000 4.961339 4.849480 5.011334 3.882362 2.477379 1.457316 4.387172 0.000000 5.144623 5.569534 6.289373 4.383181 2.855608 2.511479 5.241391 1.463108 0.000000 4.261257 3.325773 2.467703 2.883081 2.479242 1.471589 2.523556 2.555703 3.874922 0.000000 3.781005 2.471310 1.407458 2.519356 2.868184 2.473613 1.506956 3.795785 4.977684 1.366762 0.000000 2.865217 4.157100 5.694716 2.552255 1.429686 2.469892 3.840862 2.865650 2.458837 3.803563 4.292844 0.000000 6.255656 5.759228 5.317033 5.072537 3.795024 2.530641 5.297489 1.417638 2.469876 3.006647 4.360439 4.282098 0.000000 4.247230 5.250785 6.544046 3.836964 2.451299 2.865177 4.991263 2.503814 1.438426 4.335603 5.147582 1.390551 3.782314 0.000000 7.439392 7.061057 6.706572 6.344622 4.960152 3.833083 6.676488 2.483386 2.864542 4.424152 5.776252 5.146596 1.417531 4.302901 0.000000 6.524897 6.899462 7.494427 5.799645 4.272724 3.807764 6.624439 2.490487 1.417135 5.045050 6.247509 3.754516 2.831329 2.485677 2.470643 0.000000 7.561953 7.573463 7.706983 6.662094 5.161153 4.347820 7.265187 2.891406 2.476193 5.297990 6.612550 4.934874 2.482684 3.790857 1.458256 1.414505 0.000000 8.738375 8.118794 7.375414 7.572150 6.266941 5.031023 7.731141 3.807463 4.305665 5.326218 6.654049 6.562803 2.500414 5.744074 1.441472 3.778208 2.493865 0.000000 8.939301 8.973297 9.083684 8.084905 6.574422 5.789172 8.703904 4.332418 3.805890 6.703181 8.029526 6.235676 3.789474 4.989266 2.497230 2.503698 1.441551 2.845734 0.000000 9.901885 9.390491 8.764749 8.799601 7.424917 6.273162 9.048727 4.948270 5.142759 6.684068 8.020641 7.539903 3.767496 6.550186 2.464893 4.270952 2.856885 1.391425 2.455698 0.000000 9.992514 9.776332 9.542059 9.027737 7.558558 6.595990 9.485438 5.162449 4.939694 7.284317 8.634455 7.398424 4.277758 6.229789 2.860424 3.767418 2.463553 2.456650 1.391133 1.439746 0.000000 2.051707 3.347332 3.977071 1.108413 2.149358 3.009039 2.153702 4.287579 4.788526 3.244095 2.898106 3.035222 5.420617 4.258271 6.678448 6.168661 7.008775 7.875368 8.414980 9.099471 9.340921 0.000000 2.790016 2.127204 2.521657 2.179721 3.495120 3.931971 1.107198 5.388387 6.243631 3.364876 2.153894 4.699667 6.260912 5.926479 7.657034 7.636345 8.278835 8.670550 9.720109 10.007846 10.484670 2.375232 0.000000 5.357136 4.250431 2.731091 3.967060 3.463483 2.224731 3.512437 2.790965 4.241674 1.096508 2.130972 4.686627 2.687102 4.990426 4.039368 5.195616 5.151415 4.688359 6.474287 6.076838 6.856956 4.230095 4.249879 0.000000 2.460559 4.345802 6.252512 2.710743 2.168018 3.440021 4.125803 3.959252 3.461332 4.646754 4.894139 1.094294 5.376110 2.172728 6.220115 4.654636 5.917599 7.643790 7.157852 8.588672 8.374453 3.130610 4.830958 5.609655 0.000000 6.522164 5.677101 4.696940 5.228669 4.180695 2.784755 5.157578 2.185713 3.474286 2.679544 3.979935 4.953770 1.095426 4.682501 2.153458 3.926306 3.461864 2.696443 4.648624 4.082184 4.890989 5.543553 6.044063 1.999471 6.027710 0.000000 4.883283 6.128370 7.616756 4.714850 3.448860 3.961336 5.955407 3.491980 2.187822 5.431607 6.215765 2.164500 4.654511 1.096177 4.930491 2.707627 4.119344 6.345299 5.091531 6.970651 6.429584 5.096364 6.855293 6.072884 2.519429 5.628719 0.000000 6.935026 7.575796 8.438571 6.396225 4.897726 4.679543 7.363606 3.480607 2.170090 6.006141 7.143186 4.085482 3.928785 2.700110 3.468073 1.097491 2.173397 4.663262 2.737461 4.918847 4.121582 6.754718 8.361555 6.239981 4.804133 5.023787 2.457251 0.000000 0.996260 2.091989 4.813559 1.980045 2.841994 3.981542 2.457129 5.152177 5.374814 4.385186 3.824453 3.241512 6.395081 4.540453 7.577478 6.730681 7.730201 8.846923 9.099195 10.013324 10.127363 2.837928 2.887032 5.465246 2.910486 6.626721 5.174064 7.154717 0.000000 3.554726 0.988999 2.933178 3.282829 4.043739 4.282408 2.037831 5.539871 6.381482 3.747256 2.719824 5.123298 6.290332 6.172552 7.606114 7.674633 8.238726 8.550600 9.625213 9.847794 10.337660 4.102926 2.353512 4.519604 5.334695 6.061200 7.069380 8.401360 2.946900 0.000000 8.906431 8.038538 6.920328 7.653511 6.487243 5.145830 7.611913 4.144711 4.942701 5.129753 6.389295 7.001135 2.730256 6.359837 2.191145 4.657088 3.484503 1.096903 3.942637 2.163607 3.455255 7.935170 8.489555 4.315769 8.095231 2.463995 7.079564 5.618467 8.992059 8.361642 0.000000 9.249695 9.509437 9.881176 8.528940 7.002502 6.400984 9.284498 4.971937 4.150434 7.457366 8.749087 6.446756 4.668512 5.105635 3.486476 2.737379 2.190650 3.942417 1.096686 3.455190 2.164544 8.859023 10.305219 7.341687 7.262802 5.607675 4.969378 2.512232 9.424240 10.220157 5.039320 0.000000 5.702355 3.961029 0.990721 4.484717 4.774753 4.030164 3.283031 5.033633 6.416097 2.571082 1.994405 6.189359 5.069145 6.875769 6.397865 7.503846 7.532940 6.892383 8.851276 8.278210 9.172585 4.694569 3.490463 2.411105 6.865401 4.286757 7.967942 8.510057 5.671386 3.731604 6.320473 9.722328 0.000000 10.874094 10.226422 9.388151 9.728298 8.398557 7.188654 9.880283 5.924607 6.214422 7.455302 8.764403 8.587285 4.658736 7.630710 3.459890 5.366500 3.952328 2.161695 3.438767 1.095580 2.195398 10.012847 10.812140 6.741728 9.646464 4.788216 8.065818 5.996161 10.969783 10.618425 2.497664 4.349312 8.813736 0.000000 11.017762 10.839372 10.629461 10.086577 8.604071 7.676579 10.571285 6.235472 5.919626 8.379838 9.729612 8.369469 5.373251 7.146671 3.955838 4.661515 3.459152 3.439662 2.161807 2.195607 1.095563 10.393695 11.574240 7.941634 9.311570 5.966588 7.238338 4.833821 11.150965 11.402484 4.348858 2.500006 10.243825 2.514301 0.000000 0.7107124 0.1693890 0.1407821 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= 230 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10352 LenP2D= 33754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.482420458201 -918.593029838803 -0.110609380602 -918.749966203025 -0.156936364222 -918.773408344708 -0.023442141683 -918.785919408736 -0.012511064028 -918.789801542386 -0.003882133651 -918.789869843374 -0.000068300988 -918.789906481750 -0.000036638375 -918.789909785790 -0.000003304041 -918.790036086986 -0.000126301196 -918.790036343623 -0.000000256637 -918.790036430846 -0.000000087222 -918.790036652130 -0.000000221285 -918.790036675307 -0.000000023177 -918.790036676817 -0.000000001510 -918.790036676883 -0.000000000065 -918.790036676891 -0.000000000008 -918.790036676882 0.000000000009 -918.790036677 18 9.151907466653e+02 -5.243656210772e+03 1.859422619475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79887264e-01 -1.35425886e+00 1.03455617e-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 8 8 8 6 6 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 -0.014509932 0.026482629 0.008577027 -0.003169423 0.003916161 0.026999354 -0.011937013 -0.027088495 -0.000197616 -0.004845925 -0.010893213 -0.012824106 -0.005158250 0.016134858 0.000337477 0.013966081 -0.012451747 -0.000412872 0.008858340 0.002095727 -0.017247325 -0.012984403 -0.005275395 -0.001554088 -0.004444504 0.016442563 0.000078324 0.012711583 0.010284909 -0.000718145 -0.012910788 0.009249213 -0.008366740 -0.022224391 -0.002958714 -0.003090354 -0.003064095 -0.005401641 -0.000757478 0.024000020 -0.000231326 0.002684161 0.004695139 -0.015793263 -0.000288342 0.001566982 0.003290939 0.000441527 0.014916324 0.008104199 0.001914475 -0.022160763 0.000729774 -0.002381890 -0.016556443 0.015057839 -0.001057110 0.021141136 0.002568106 0.002401468 0.014001504 -0.016398115 0.000754732 0.003101590 -0.006346406 0.005799877 0.006952066 0.000010765 -0.003368472 -0.001636038 -0.006882066 0.000265974 -0.000140226 0.000427949 -0.000112536 0.002554552 -0.002749492 0.000644118 0.001694528 0.004631343 0.000389286 0.001527757 0.004594936 0.000361565 -0.000396952 -0.004863854 -0.003254098 -0.002117356 -0.003630191 0.002903027 -0.001442935 -0.005279514 -0.000400918 0.002470894 0.004544602 0.000463422 -0.000816592 0.000302579 0.000463919 0.001953474 -0.004564971 0.000002185 0.004404061 0.001939311 0.000550171 0.027088495 0.009298126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.802486949725 -918.802495678297 -0.000008728572 -918.802495397732 0.000000280565 -918.802495798430 -0.000000400697 -918.802495814757 -0.000000016327 -918.802495830159 -0.000000015402 -918.802495830833 -0.000000000674 -918.802495830906 -0.000000000073 -918.802495830847 0.000000000060 -918.802495831 9 9.142907610918e+02 -5.207764935668e+03 1.841961996560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.813662 -18.779725 -18.754557 -9.978059 -9.972143 -9.961789 -9.922512 -9.920462 -9.918059 -9.916835 -9.916391 -9.915738 -9.911523 -9.908474 -9.907991 -9.907658 -9.907087 -9.907075 -9.905536 -9.902166 -9.899562 -0.989377 -0.950163 -0.919825 -0.804431 -0.781978 -0.751206 -0.724042 -0.709248 -0.688772 -0.676187 -0.658717 -0.638960 -0.594704 -0.583025 -0.559404 -0.547277 -0.540219 -0.522566 -0.496847 -0.479277 -0.468492 -0.460620 -0.449526 -0.437458 -0.423049 -0.410703 -0.407896 -0.391971 -0.388409 -0.383836 -0.376659 -0.370334 -0.362310 -0.358193 -0.351821 -0.345001 -0.338584 -0.330864 -0.321580 -0.310098 -0.302282 -0.299483 -0.286946 -0.279230 -0.273650 -0.267708 -0.247947 -0.242394 -0.222705 -0.217107 -0.203473 -0.168276 -0.094035 -0.058728 -0.042819 -0.018449 0.008335 0.015037 0.026035 0.045878 0.075588 0.082561 0.095177 0.100029 0.112809 0.114933 0.118262 0.125664 0.130323 0.132703 0.138167 0.144665 0.150737 0.155179 0.162232 0.168799 0.185211 0.191943 0.200915 0.208818 0.212823 0.215629 0.226884 0.229394 0.234713 0.246634 0.254675 0.259525 0.264440 0.269913 0.285218 0.285988 0.290218 0.296870 0.305737 0.313994 0.314814 0.320749 0.326027 0.329970 0.338391 0.351257 0.353253 0.356916 0.360296 0.365218 0.369476 0.372907 0.377986 0.380866 0.382951 0.389894 0.395076 0.395993 0.405195 0.411098 0.412265 0.427201 0.431621 0.435229 0.437380 0.451624 0.460721 0.465249 0.473284 0.485882 0.490032 0.496110 0.509237 0.515064 0.528488 0.538839 0.544575 0.557669 0.563767 0.569589 0.581563 0.588263 0.601149 0.609604 0.625142 0.629686 0.645804 0.651293 0.672040 0.682133 0.687249 0.692631 0.719800 0.735569 0.748254 0.775175 0.790297 0.806280 0.818576 0.842759 0.854359 0.875671 0.876083 0.888680 0.913678 0.922992 0.939271 0.944574 0.960099 0.969101 0.989803 0.998959 1.004610 1.015095 1.017782 1.029236 1.049093 1.058361 1.068493 1.073068 1.102024 1.148658 1.165927 1.181705 1.188345 1.203066 1.219483 1.242706 1.267014 1.269771 1.299147 1.320777 1.383343 1.414102 1.444818 1.460711 1.467712 1.672042 1.722245 1.787813 22.257588 22.431323 22.469876 22.517399 22.567037 22.570795 22.597022 22.630419 22.640064 22.666419 22.693174 22.713612 22.738748 22.759726 22.763870 22.793705 22.797556 22.822642 41.483570 41.501577 41.534737 29.116913 29.118537 29.118111 15.955859 15.958028 15.958259 15.953498 15.953092 15.953275 15.953109 15.953116 15.953134 15.952803 15.955486 15.955316 15.954859 15.952670 15.954731 15.952719 15.953821 15.953770 2.565220 2.448043 2.628179 1.487865 1.530512 1.591478 1.566098 1.625527 1.662320 1.711552 1.707939 1.683790 1.568313 1.636719 1.587058 1.630015 1.321774 1.605947 1.454781 1.600368 1.181239 1.348777 1.376384 1.653849 1.451730 1.497777 1.323286 1.367419 1.399666 1.433421 1.379402 1.327190 1.435849 1.250543 1.495797 1.427414 1.859891 1.664809 1.105106 1.800646 1.841502 1.701006 1.530178 1.449099 1.748576 1.164793 1.410799 2.044153 2.029068 1.435425 1.469403 1.396578 1.452529 1.605277 1.481333 1.453642 1.497354 1.487310 1.634566 1.584555 1.541454 1.741258 1.678364 1.210463 1.260857 1.282852 1.465639 1.945092 1.402120 1.394926 1.277482 1.451323 1.703652 1.804310 1.766087 1.686021 1.674654 1.584469 1.433540 1.644164 1.580521 1.404004 1.121990 1.178750 1.289531 1.461768 1.373578 1.543886 1.387939 1.604956 1.393398 1.344398 1.575364 1.605397 1.429097 1.680847 1.648830 1.623322 1.941552 1.815748 1.658499 1.811984 1.530909 1.749662 1.779392 1.983791 1.630496 1.603766 1.528031 1.861871 1.729554 1.792520 1.825764 1.611707 2.160663 2.126538 1.764224 2.073159 1.947463 1.918447 2.025267 2.467238 2.267335 1.674349 1.999341 1.959436 2.201367 2.207865 1.958865 1.941961 1.886861 1.846197 2.259053 2.131510 1.767544 2.154334 2.119027 2.364248 2.334011 2.019429 2.952913 2.638045 2.516117 2.618004 2.969090 2.918395 2.630795 3.105786 2.478190 2.476907 2.118521 2.285707 2.712062 2.672044 2.463084 2.288195 2.629913 2.480422 2.790247 2.647363 2.774584 2.925454 2.814080 2.834012 2.861416 2.880393 2.902418 2.795255 2.963739 2.928607 2.982103 2.809218 2.887106 2.910102 2.917508 2.711992 2.869346 2.585375 2.955896 2.851100 2.868038 2.736776 3.050415 2.942903 3.190954 2.832679 2.780635 3.013340 3.030038 3.136551 2.899525 2.999851 2.919829 4.812387 5.025067 4.804745 57.411963 57.409131 57.406760 57.409338 57.396499 57.405099 57.408268 57.409910 57.399993 57.397426 57.405909 57.404716 57.400025 57.395877 57.400193 57.389591 57.397502 57.380311 105.850272 105.845607 105.846527 9.142907610918D+02 PT2761.100S 2017-10-12T23:38:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C 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 -0.436492 -0.461049 -0.422283 -0.190068 0.195172 0.167588 -0.285751 0.219394 0.477481 -0.554163 0.299819 -0.369014 -0.619307 -0.497117 0.398563 -0.720447 0.390526 -0.431200 -0.420196 -0.248692 -0.244881 0.248241 0.240363 0.222479 0.278380 0.220431 0.245291 0.252136 0.368057 0.368548 0.242295 0.244575 0.359165 0.230986 0.231171 0.00000 -9.96179 -9.92251 -9.92046 -9.91806 -9.91684 -9.91639 -9.91574 -9.91152 -9.90847 -9.90799 -9.90766 -9.90709 -9.90707 -9.90554 -9.90217 -9.89956 -0.98938 -0.95016 -0.91983 -0.80443 -0.78198 -0.75121 -0.72404 -0.70925 -0.68877 -0.67619 -0.65872 -0.63896 -0.59470 -0.58303 -0.55940 -0.54728 -0.54022 -0.52257 -0.49685 -0.47928 -0.46849 -0.46062 -0.44953 -0.43746 -0.42305 -0.41070 -0.40790 -0.39197 -0.38841 -0.38384 -0.37666 -0.37033 -0.36231 -0.35819 -0.35182 -0.34500 -0.33858 -0.33086 -0.32158 -0.31010 -0.30228 -0.29948 -0.28695 -0.27923 -0.27365 -0.26771 -0.24795 -0.24239 -0.22271 -0.21711 -0.20347 -0.16828 -0.09403 -0.05873 -0.04282 -0.01845 0.00833 0.01504 0.02604 0.04588 0.07559 0.08256 0.09518 0.10003 0.11281 0.11493 0.11826 0.12566 0.13032 0.13270 0.13817 0.14467 0.15074 0.15518 0.16223 0.16880 0.18521 0.19194 0.20091 0.20882 0.21282 0.21563 0.22688 0.22939 0.23471 0.24663 0.25467 0.25953 0.26444 0.26991 0.28522 0.28599 0.29022 0.29687 0.30574 0.31399 0.31481 0.32075 0.32603 0.32997 0.33839 0.35126 0.35325 0.35692 0.36030 0.36522 0.36948 0.37291 0.37799 0.38087 0.38295 0.38989 0.39508 0.39599 0.40520 0.41110 0.41227 0.42720 0.43162 0.43523 0.43738 0.45162 0.46072 0.46525 0.47328 0.48588 0.49003 0.49611 0.50924 0.51506 0.52849 0.53884 0.54457 0.55767 0.56377 0.56959 0.58156 0.58826 0.60115 0.60960 0.62514 0.62969 0.64580 0.65129 0.67204 0.68213 0.68725 0.69263 0.71980 0.73557 0.74825 0.77518 0.79030 0.80628 0.81858 0.84276 0.85436 0.87567 0.87608 0.88868 0.91368 0.92299 0.93927 0.94457 0.96010 0.96910 0.98980 0.99896 1.00461 1.01509 1.01778 1.02924 1.04909 1.05836 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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 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 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 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 1.13235 0.85946 0.94609 0.91087 1.23433 1.13595 1.06976 0.46445 0.42037 0.27423 1.13235 0.85948 0.94229 0.92261 1.27671 1.15188 1.00588 0.46899 0.41172 0.29456 1.13231 0.85944 0.94816 0.90225 1.16650 0.97994 1.30547 0.40050 0.21099 0.52593 1.17439 0.81397 0.73652 0.59475 0.85153 0.78138 0.93241 0.03584 0.05565 0.22526 1.17435 0.81376 0.75084 0.43790 0.89257 0.92391 0.77761 -0.07507 -0.09780 0.19178 1.17431 0.81376 0.74580 0.50079 0.91393 0.90290 0.79278 -0.14433 -0.09558 0.20557 1.17442 0.81396 0.73621 0.66440 0.93807 0.90400 0.71739 0.21277 0.14585 -0.00201 1.17433 0.81371 0.74741 0.48991 0.91318 0.91452 0.77920 -0.09218 -0.18584 0.21645 1.17434 0.81377 0.75254 0.45837 0.92771 0.91004 0.77113 -0.13258 -0.35367 0.19828 1.17426 0.81401 0.73559 0.57883 0.91080 0.91767 0.82262 0.06838 0.20747 0.28274 1.17445 0.81392 0.76684 0.33384 0.92881 0.76990 0.81830 -0.04807 -0.06555 0.22560 1.17436 0.81397 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0.51604 0.25611 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 O O O C C 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 -0.447857 -0.466474 -0.431493 -0.201709 0.210165 0.190074 -0.305056 0.229304 0.480072 -0.512367 0.281971 -0.391817 -0.624109 -0.496593 0.413748 -0.712713 0.399736 -0.434640 -0.422636 -0.246942 -0.243781 0.255705 0.246331 0.215416 0.276402 0.221729 0.242566 0.247386 0.368241 0.366099 0.238159 0.241258 0.358750 0.227224 0.227853 0.00000 2.37908071e-01 -1.36134376e+00 9.49122953e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6047 -3.4602 0.2412 3.5209 -113.5824 -105.3403 -126.1269 11.7794 -2.2557 2.1182 1.4341 9.6762 -11.1104 11.7794 -2.2557 2.1182 75.1404 -60.6719 15.8062 28.4677 -46.4303 43.3951 -25.2405 -8.3656 10.6501 2.1412 -7050.3538 -1561.3859 -265.4028 264.8759 -246.1014 234.7658 32.7910 -151.7353 -22.2882 -1555.6578 -1329.9872 -367.6358 -2.8360 -72.6628 58.8765 0 -918.8024958 8.797E-9 3.591E-5 1.0662426,7.1940437,-8.2602863,8.7576649,-1.6770311,1.5748157 C01 [X(C18H14O3)] 0.2379081 -1.3613438 0.0949123 @ -0.000054485 0.000037791 0.000026381 0.000064922 -0.000002927 -0.000036020 -0.000102781 -0.000091952 -0.000020645 -0.000033262 -0.000082895 -0.000068398 0.000026736 -0.000020688 0.000039207 0.000011998 -0.000001296 -0.000013405 -0.000022570 0.000112620 0.000077012 -0.000035891 -0.000019371 -0.000022755 -0.000001636 0.000045291 0.000003384 0.000038525 0.000011866 0.000003339 0.000081148 0.000064544 -0.000015484 -0.000054682 -0.000017942 -0.000019745 -0.000042317 0.000008054 -0.000001141 0.000055583 0.000001428 0.000009625 0.000034116 -0.000057722 0.000003013 -0.000013816 -0.000013514 0.000000233 0.000082097 0.000022470 0.000005717 -0.000085019 0.000020564 -0.000004270 -0.000079141 0.000037665 -0.000006736 0.000064207 0.000036371 0.000009639 0.000020527 -0.000080491 -0.000003469 0.000013459 0.000005171 0.000015653 0.000008324 -0.000007506 -0.000007485 -0.000010523 -0.000015917 0.000012452 0.000002044 0.000008030 0.000004592 0.000011348 -0.000006567 0.000012972 0.000003961 0.000004659 -0.000017078 0.000001770 0.000008100 -0.000002290 0.000021362 0.000009065 0.000004021 -0.000037706 0.000005842 -0.000004249 0.000001711 -0.000012316 0.000003032 0.000009046 -0.000000605 -0.000002262 0.000018345 0.000004274 0.000013125 -0.000001686 -0.000011378 0.000001714 0.000004288 -0.000000716 0.000000322 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000186998 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14654.inp" -scrdir="/scratch/" chk=000186998-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186998 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 16 16 16 12 12 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 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 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 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 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| 0.000121 0.000039 0.015180 0.004536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.7096435819 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671577 0.000000 4.854776 3.144587 0.000000 1.462508 2.413559 3.733900 0.000000 2.498629 3.139373 4.271313 1.531386 0.000000 3.771077 3.572719 3.803102 2.543926 1.408222 0.000000 2.452858 1.488937 2.409633 1.543308 2.569580 2.945162 0.000000 4.961340 4.849480 5.011335 3.882363 2.477379 1.457316 4.387172 0.000000 5.144624 5.569534 6.289373 4.383181 2.855608 2.511479 5.241391 1.463108 0.000000 4.261257 3.325773 2.467704 2.883081 2.479242 1.471588 2.523557 2.555703 3.874923 0.000000 3.781005 2.471310 1.407458 2.519356 2.868184 2.473613 1.506957 3.795786 4.977684 1.366762 0.000000 2.865217 4.157099 5.694716 2.552255 1.429686 2.469892 3.840862 2.865650 2.458837 3.803563 4.292844 0.000000 6.255656 5.759227 5.317032 5.072537 3.795024 2.530640 5.297488 1.417637 2.469877 3.006647 4.360438 4.282098 0.000000 4.247230 5.250785 6.544046 3.836964 2.451299 2.865177 4.991263 2.503814 1.438426 4.335603 5.147582 1.390551 3.782315 0.000000 7.439392 7.061057 6.706571 6.344622 4.960152 3.833083 6.676487 2.483385 2.864543 4.424151 5.776252 5.146596 1.417531 4.302901 0.000000 6.524898 6.899462 7.494427 5.799645 4.272724 3.807764 6.624439 2.490487 1.417135 5.045050 6.247509 3.754516 2.831329 2.485677 2.470644 0.000000 7.561953 7.573463 7.706983 6.662094 5.161153 4.347819 7.265187 2.891405 2.476193 5.297989 6.612549 4.934873 2.482685 3.790857 1.458256 1.414505 0.000000 8.738375 8.118794 7.375414 7.572150 6.266941 5.031023 7.731140 3.807462 4.305665 5.326218 6.654048 6.562803 2.500414 5.744074 1.441472 3.778208 2.493865 0.000000 8.939301 8.973296 9.083684 8.084904 6.574422 5.789171 8.703904 4.332417 3.805889 6.703181 8.029526 6.235676 3.789475 4.989265 2.497231 2.503698 1.441551 2.845734 0.000000 9.901885 9.390491 8.764750 8.799602 7.424918 6.273162 9.048727 4.948270 5.142759 6.684068 8.020641 7.539903 3.767497 6.550187 2.464893 4.270953 2.856886 1.391426 2.455698 0.000000 9.992514 9.776332 9.542059 9.027737 7.558559 6.595990 9.485438 5.162449 4.939694 7.284317 8.634455 7.398424 4.277759 6.229789 2.860425 3.767418 2.463553 2.456651 1.391134 1.439746 0.000000 2.051707 3.347332 3.977071 1.108412 2.149358 3.009040 2.153702 4.287580 4.788527 3.244095 2.898106 3.035222 5.420617 4.258271 6.678448 6.168661 7.008775 7.875368 8.414980 9.099472 9.340922 0.000000 2.790016 2.127204 2.521658 2.179721 3.495120 3.931971 1.107198 5.388388 6.243631 3.364877 2.153894 4.699667 6.260912 5.926479 7.657034 7.636345 8.278835 8.670549 9.720109 10.007846 10.484670 2.375232 0.000000 5.357137 4.250432 2.731091 3.967060 3.463483 2.224731 3.512437 2.790965 4.241674 1.096508 2.130972 4.686627 2.687101 4.990427 4.039367 5.195616 5.151415 4.688358 6.474287 6.076838 6.856956 4.230096 4.249879 0.000000 2.460560 4.345803 6.252513 2.710744 2.168019 3.440021 4.125803 3.959253 3.461332 4.646754 4.894139 1.094294 5.376110 2.172728 6.220115 4.654636 5.917599 7.643790 7.157851 8.588673 8.374453 3.130611 4.830959 5.609656 0.000000 6.522164 5.677100 4.696940 5.228670 4.180695 2.784755 5.157578 2.185714 3.474287 2.679544 3.979935 4.953770 1.095426 4.682502 2.153458 3.926306 3.461864 2.696443 4.648624 4.082184 4.890990 5.543553 6.044063 1.999470 6.027711 0.000000 4.883284 6.128370 7.616755 4.714850 3.448859 3.961336 5.955406 3.491979 2.187821 5.431607 6.215765 2.164500 4.654511 1.096176 4.930491 2.707626 4.119344 6.345299 5.091530 6.970651 6.429584 5.096364 6.855293 6.072884 2.519429 5.628719 0.000000 6.935026 7.575796 8.438571 6.396225 4.897726 4.679543 7.363606 3.480607 2.170090 6.006141 7.143186 4.085482 3.928786 2.700110 3.468074 1.097491 2.173397 4.663262 2.737461 4.918847 4.121582 6.754719 8.361555 6.239981 4.804133 5.023787 2.457251 0.000000 0.996260 2.091989 4.813559 1.980045 2.841994 3.981542 2.457129 5.152177 5.374814 4.385186 3.824453 3.241512 6.395081 4.540452 7.577477 6.730680 7.730200 8.846922 9.099195 10.013323 10.127363 2.837927 2.887033 5.465246 2.910486 6.626721 5.174063 7.154716 0.000000 3.554726 0.988998 2.933178 3.282829 4.043739 4.282408 2.037831 5.539872 6.381482 3.747256 2.719824 5.123297 6.290331 6.172552 7.606114 7.674633 8.238726 8.550599 9.625213 9.847794 10.337660 4.102926 2.353513 4.519604 5.334695 6.061200 7.069380 8.401360 2.946900 0.000000 8.906431 8.038538 6.920328 7.653511 6.487243 5.145829 7.611913 4.144710 4.942701 5.129753 6.389295 7.001134 2.730256 6.359838 2.191145 4.657088 3.484504 1.096904 3.942637 2.163608 3.455256 7.935170 8.489555 4.315768 8.095231 2.463995 7.079564 5.618468 8.992059 8.361641 0.000000 9.249695 9.509437 9.881175 8.528940 7.002502 6.400984 9.284498 4.971937 4.150434 7.457365 8.749087 6.446756 4.668513 5.105636 3.486476 2.737380 2.190650 3.942417 1.096686 3.455190 2.164543 8.859024 10.305219 7.341687 7.262802 5.607675 4.969378 2.512233 9.424240 10.220157 5.039321 0.000000 5.702355 3.961029 0.990721 4.484718 4.774754 4.030164 3.283031 5.033634 6.416098 2.571082 1.994405 6.189359 5.069144 6.875769 6.397865 7.503846 7.532941 6.892382 8.851276 8.278210 9.172586 4.694570 3.490464 2.411106 6.865402 4.286757 7.967942 8.510057 5.671386 3.731604 6.320473 9.722328 0.000000 10.874095 10.226421 9.388152 9.728298 8.398557 7.188654 9.880283 5.924607 6.214422 7.455302 8.764403 8.587285 4.658737 7.630711 3.459890 5.366500 3.952329 2.161695 3.438767 1.095580 2.195398 10.012847 10.812141 6.741728 9.646465 4.788217 8.065818 5.996161 10.969783 10.618425 2.497665 4.349311 8.813737 0.000000 11.017762 10.839371 10.629461 10.086577 8.604070 7.676579 10.571284 6.235471 5.919626 8.379838 9.729612 8.369468 5.373251 7.146671 3.955838 4.661514 3.459152 3.439663 2.161807 2.195607 1.095563 10.393695 11.574240 7.941634 9.311569 5.966589 7.238338 4.833821 11.150965 11.402484 4.348859 2.500005 10.243826 2.514301 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,14,12,16,13,10,17,15,9,5,8,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s8;s9s12;s13;s9;s15s16;s15;s17;s18;s19s20;s4;s7;s10;s12;s13;s14;s16;s1;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7107123 0.1693890 0.1407821 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= 11935 NPrTT= 61908 LenC2= 10352 LenP2D= 33754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.514480776839 -918.617141984543 -0.102661207704 -918.752417163364 -0.135275178821 -918.778224985457 -0.025807822093 -918.796767989594 -0.018543004137 -918.802133732738 -0.005365743144 -918.802326218360 -0.000192485622 -918.802389976679 -0.000063758319 -918.802396826515 -0.000006849836 -918.802486039889 -0.000089213373 -918.802486033833 0.000000006056 -918.802486408323 -0.000000374491 -918.802486541877 -0.000000133554 -918.802486568157 -0.000000026280 -918.802486570667 -0.000000002510 -918.802486570806 -0.000000000139 -918.802486570801 0.000000000005 -918.802486570845 -0.000000000044 -918.802486571 18 9.142908085646e+02 -5.207764817125e+03 1.841961878408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295775. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.27D+03 2.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.27D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D+00 1.06D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.60D-04 2.14D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.71D-07 3.10D-05. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.66D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.49D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.680 -5.421 231.660 -7.159 -2.530 94.304 764.700 -0.143 569.603 -22.661 -10.036 154.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3096.800S 2017-10-12T23:51:45.000+02:00 -18.81366 -18.77972 -18.75456 -9.97806 -9.97214 -9.96179 -9.92252 -9.92046 -9.91806 -9.91683 -9.91639 -9.91574 -9.91153 -9.90847 -9.90799 -9.90766 -9.90709 -9.90707 -9.90554 -9.90217 -9.89956 -0.98938 -0.95016 -0.91983 -0.80443 -0.78198 -0.75120 -0.72404 -0.70925 -0.68877 -0.67619 -0.65872 -0.63896 -0.59470 -0.58303 -0.55940 -0.54728 -0.54022 -0.52257 -0.49685 -0.47928 -0.46849 -0.46062 -0.44952 -0.43746 -0.42305 -0.41070 -0.40790 -0.39197 -0.38841 -0.38384 -0.37666 -0.37034 -0.36231 -0.35819 -0.35182 -0.34500 -0.33858 -0.33086 -0.32158 -0.31010 -0.30228 -0.29948 -0.28695 -0.27923 -0.27365 -0.26771 -0.24795 -0.24239 -0.22271 -0.21711 -0.20348 -0.16828 -0.09404 -0.05873 -0.04282 -0.01845 0.00833 0.01504 0.02603 0.04588 0.07559 0.08256 0.09518 0.10004 0.11281 0.11494 0.11827 0.12566 0.13032 0.13270 0.13816 0.14466 0.15074 0.15517 0.16223 0.16880 0.18522 0.19194 0.20092 0.20881 0.21283 0.21563 0.22688 0.22939 0.23472 0.24662 0.25466 0.25952 0.26444 0.26991 0.28521 0.28599 0.29022 0.29687 0.30575 0.31399 0.31481 0.32075 0.32603 0.32997 0.33839 0.35126 0.35326 0.35693 0.36030 0.36522 0.36948 0.37292 0.37798 0.38087 0.38296 0.38991 0.39509 0.39599 0.40520 0.41112 0.41227 0.42720 0.43162 0.43524 0.43738 0.45162 0.46073 0.46525 0.47329 0.48588 0.49004 0.49611 0.50924 0.51505 0.52848 0.53886 0.54458 0.55767 0.56376 0.56959 0.58156 0.58827 0.60115 0.60957 0.62514 0.62969 0.64581 0.65129 0.67204 0.68214 0.68725 0.69263 0.71979 0.73558 0.74825 0.77517 0.79030 0.80628 0.81856 0.84276 0.85437 0.87567 0.87608 0.88866 0.91367 0.92299 0.93927 0.94458 0.96009 0.96909 0.98980 0.99896 1.00461 1.01509 1.01778 1.02923 1.04908 1.05836 1.06849 1.07306 1.10202 1.14865 1.16590 1.18169 1.18833 1.20306 1.21947 1.24270 1.26701 1.26977 1.29914 1.32077 1.38334 1.41410 1.44482 1.46071 1.46772 1.67204 1.72224 1.78781 22.25759 22.43132 22.46988 22.51740 22.56704 22.57079 22.59702 22.63042 22.64006 22.66642 22.69317 22.71361 22.73875 22.75973 22.76387 22.79370 22.79756 22.82264 41.48357 41.50158 41.53474 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 O O O C C 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 -0.447855 -0.466477 -0.431498 -0.201741 0.210122 0.190022 -0.305032 0.229254 0.480074 -0.512371 0.282013 -0.391857 -0.624004 -0.496567 0.413732 -0.712700 0.399753 -0.434617 -0.422652 -0.246948 -0.243788 0.255720 0.246329 0.215423 0.276429 0.221708 0.242572 0.247382 0.368239 0.366095 0.238163 0.241248 0.358751 0.227227 0.227854 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 C C C C C C C C C C C C C C C C C C -0.079615 -0.100382 -0.072747 0.053979 0.210122 0.190022 -0.058703 0.229254 0.480074 -0.296949 0.282013 -0.115428 -0.402296 -0.253996 0.413732 -0.465318 0.399753 -0.196454 -0.181404 -0.019722 -0.015935 0.00000 -2.90229791e-01 1.34945155e+00 1.16534072e-01 3.81679629e+02 -5.42128641e+00 2.31659895e+02 -7.15906939e+00 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