Gaussian 09 GINC-KIMIK2077 CBGUSER 000285889 EM64L-G09RevD.01 28-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 248.14679999999987 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-868.inp" -scrdir="/scratch/" chk=000285889.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 000285889 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 24 10 16 11 17 10 11 7 10 11 8 9 13 20 14 21 13 14 15 22 23 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.4207 0.9994 1.3614 1.4701 1.3578 1.471 1.2052 1.2079 1.5085 1.5538 1.5533 1.4035 1.4019 1.3936 1.0944 1.3955 1.0942 1.4056 1.404 1.4937 1.0877 1.0881 1.0985 1.0981 1.1006 1.5122 1.1044 1.1056 1.512 1.104 1.1056 1.097 1.1014 1.0977 1.0965 1.1012 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 11 1 1 1 7 7 10 6 6 8 7 7 13 7 7 14 2 2 4 3 3 5 13 13 14 8 8 12 9 9 12 12 12 12 25 25 26 2 2 2 18 18 28 3 3 3 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 16 17 7 10 11 10 11 11 8 9 9 13 20 20 14 21 21 4 6 6 5 6 6 14 15 15 12 22 22 12 23 23 25 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.7137 117.8834 117.7701 106.8428 106.8984 105.86 112.9712 115.1577 108.5401 120.0475 120.0762 119.8759 120.0628 119.5287 120.4083 119.9999 119.7352 120.265 124.2294 111.2474 124.5155 124.0613 112.2344 123.6995 119.4607 120.2823 120.2529 120.2742 119.7017 120.0241 120.3264 119.5883 120.0852 112.307 112.4685 110.6058 106.9344 107.0841 107.1325 109.8301 108.3036 100.2686 112.9556 113.5855 111.0456 109.65 108.4244 100.206 112.9867 113.5265 111.1856 111.4404 111.3258 111.7906 107.2552 107.6857 107.1016 111.5732 111.3456 111.5673 107.4389 107.7611 106.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 16 16 10 10 10 17 17 11 11 11 1 1 10 10 11 11 1 1 7 7 11 11 1 1 7 7 10 10 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 10 10 16 16 16 11 11 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 10 11 4 6 18 28 29 5 6 19 30 31 8 9 8 9 8 9 2 4 2 4 2 4 3 5 3 5 3 5 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 8 22 8 22 9 23 9 23 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -174.192 -52.9851 62.5953 -0.5702 -179.5928 76.4949 -47.2836 -163.6642 3.6042 -177.1715 76.4886 -47.2922 -163.8445 -178.8296 1.3967 63.9004 -115.8733 -61.5944 118.6318 -172.1276 8.8531 -54.8903 126.0904 74.0978 -104.9215 147.3196 -33.4529 29.5307 -151.2417 -98.224 81.0036 -179.7065 0.4661 0.0677 -179.7597 179.7112 -0.2448 -0.0629 179.9811 0.0272 -179.8877 179.8531 -0.0618 -0.0367 179.951 179.919 -0.0933 -0.1259 179.7887 -179.3922 0.5224 0.1307 -179.8569 179.3972 -0.5904 -148.9224 -28.2335 91.5067 31.8171 152.5061 -87.7538 171.6029 -68.6997 51.0393 -67.3794 52.318 172.057 60.2437 179.9412 -60.3198 170.3283 -69.6376 49.7306 -68.6067 51.4275 170.7957 59.1879 179.222 -61.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10216 LenP2D= 32665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00371 0.00434 0.00555 0.00608 0.00717 0.00774 0.00827 0.01399 0.01550 0.01702 0.01997 0.02052 0.02068 0.02086 0.02100 0.02121 0.02136 0.02205 0.02268 0.04259 0.04510 0.05154 0.05161 0.05461 0.05577 0.05669 0.05706 0.05856 0.05875 0.06584 0.07155 0.07270 0.07933 0.10634 0.11598 0.11665 0.13730 0.13742 0.15190 0.15860 0.15938 0.15972 0.15997 0.16000 0.16002 0.16003 0.16005 0.16012 0.16037 0.16044 0.16140 0.16349 0.18047 0.19605 0.20602 0.21706 0.22034 0.22423 0.22837 0.24231 0.24538 0.24905 0.25072 0.25421 0.26118 0.26999 0.28958 0.29395 0.31039 0.31165 0.32103 0.32648 0.33077 0.33109 0.33210 0.33267 0.33405 0.33533 0.33590 0.33675 0.33831 0.33867 0.33916 0.33926 0.34089 0.34192 0.34373 0.34824 0.35051 0.35134 0.35710 0.37726 0.41603 0.41921 0.42475 0.45086 0.45540 0.45774 0.47608 0.48186 0.52938 0.55774 0.83964 0.96193 RFO step: Lambda=-3.95842281D-08. 1 2 0.00123594 0.00000087 0.00000067 0.00000003 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 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 2.76402 1.89307 2.57913 2.84357 2.60245 2.83508 2.37503 2.36917 2.90135 2.94414 2.94088 2.67655 2.66884 2.66335 2.06951 2.66877 2.06589 2.68328 2.67812 2.87070 2.07314 2.07314 2.08680 2.08718 2.09313 2.89008 2.08593 2.08071 2.89156 2.08686 2.08110 2.08965 2.08285 2.08398 2.08985 2.08375 2.08466 1.85749 2.04157 2.03464 1.92845 1.86571 1.83559 1.94558 2.00695 1.87319 2.11539 2.08873 2.07902 2.09870 2.09513 2.08929 2.09936 2.07073 2.11304 2.18930 1.97643 2.11745 2.17777 1.94365 2.15953 2.05708 2.11122 2.11469 2.11618 2.08473 2.08228 2.11601 2.08294 2.08422 1.94675 1.94691 1.93738 1.88608 1.87165 1.87154 1.92227 1.88766 1.79960 1.95495 1.96536 1.92641 1.92597 1.89266 1.80176 1.94881 1.96021 1.92801 1.90903 1.93732 1.93538 1.89169 1.89439 1.89500 1.91243 1.93600 1.93366 1.88957 1.89151 1.89957 -2.19081 -0.07087 1.91675 0.07371 -3.07176 1.45355 -0.68809 -2.72854 0.06977 -3.00214 1.47026 -0.66935 -2.71484 -3.00306 0.14915 1.20817 -1.92281 -0.92883 2.22338 3.08485 -0.06044 -1.08926 2.04864 1.12287 -2.02242 1.52280 -1.54997 -0.60256 2.60785 -2.77801 0.43240 -3.12696 0.00281 0.00407 3.13384 3.12508 -0.02816 -0.00612 3.12382 -0.00302 3.13963 -3.13283 0.00983 0.00720 -3.13923 -3.12246 0.01429 0.00386 -3.13879 -3.11653 0.02400 -0.00593 3.14050 3.11442 -0.02234 -2.64804 -0.53704 1.54903 0.51545 2.62645 -1.57066 3.04930 -1.14735 0.96063 -1.13231 0.95422 3.06220 1.05123 3.13777 -1.03743 3.04960 -1.14833 0.96340 -1.12724 0.95802 3.06974 1.04963 3.13488 -1.03658 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 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 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00010 -0.00004 0.00002 0.00000 -0.00003 -0.00007 -0.00004 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 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0.00010 0.00016 -0.00003 0.00003 -0.00001 -0.00003 -0.00010 -0.00012 0.00000 0.00002 -0.00006 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00034 -0.00033 -0.00034 -0.00033 -0.00032 -0.00033 -0.00005 -0.00007 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00014 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00009 0.00001 0.00009 -0.00021 -0.00008 0.00017 0.00001 0.00008 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00006 0.00008 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 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0.00097 0.00096 0.00085 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00005 0.00005 -0.00103 -0.00101 -0.00104 -0.00107 -0.00105 -0.00108 -0.00016 -0.00022 -0.00010 -0.00009 -0.00016 -0.00003 -0.00018 -0.00024 -0.00012 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00010 0.00000 -0.00001 0.00006 2.76414 1.89311 2.57917 2.84350 2.60249 2.83508 2.37502 2.36909 2.90132 2.94419 2.94078 2.67655 2.66887 2.66335 2.06948 2.66875 2.06588 2.68325 2.67811 2.87070 2.07314 2.07313 2.08678 2.08718 2.09312 2.89009 2.08593 2.08072 2.89156 2.08686 2.08110 2.08966 2.08283 2.08397 2.08986 2.08372 2.08465 1.85754 2.04161 2.03458 1.92847 1.86574 1.83525 1.94546 2.00725 1.87327 2.11550 2.08866 2.07897 2.09872 2.09511 2.08929 2.09938 2.07072 2.11302 2.18919 1.97646 2.11752 2.17775 1.94376 2.15945 2.05708 2.11119 2.11472 2.11619 2.08473 2.08227 2.11601 2.08295 2.08422 1.94677 1.94690 1.93735 1.88610 1.87166 1.87153 1.92236 1.88770 1.79960 1.95489 1.96530 1.92642 1.92610 1.89265 1.80170 1.94878 1.96018 1.92802 1.90899 1.93734 1.93540 1.89166 1.89435 1.89507 1.91238 1.93600 1.93370 1.88959 1.89147 1.89961 -2.18915 -0.06933 1.91824 0.07319 -3.07223 1.45357 -0.68807 -2.72855 0.06968 -3.00234 1.47024 -0.66941 -2.71487 -3.00406 0.14814 1.20718 -1.92380 -0.93005 2.22215 3.08368 -0.06156 -1.09045 2.04749 1.12204 -2.02320 1.52385 -1.54904 -0.60147 2.60882 -2.77705 0.43325 -3.12698 0.00279 0.00406 3.13383 3.12511 -0.02811 -0.00610 3.12387 -0.00303 3.13959 -3.13284 0.00978 0.00717 -3.13925 -3.12251 0.01425 0.00386 -3.13875 -3.11657 0.02400 -0.00593 3.14051 3.11447 -0.02229 -2.64907 -0.53805 1.54799 0.51438 2.62540 -1.57174 3.04913 -1.14758 0.96053 -1.13241 0.95407 3.06217 1.05105 3.13753 -1.03756 3.04958 -1.14836 0.96344 -1.12720 0.95804 3.06984 1.04962 3.13487 -1.03652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.004183 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.895499e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 24 10 16 11 17 10 11 7 10 11 8 9 13 20 14 21 13 14 15 22 23 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.4627 1.0018 1.3648 1.5048 1.3772 1.5003 1.2568 1.2537 1.5353 1.558 1.5562 1.4164 1.4123 1.4094 1.0951 1.4123 1.0932 1.4199 1.4172 1.5191 1.0971 1.0971 1.1043 1.1045 1.1076 1.5294 1.1038 1.1011 1.5301 1.1043 1.1013 1.1058 1.1022 1.1028 1.1059 1.1027 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 11 1 1 1 7 7 10 6 6 8 7 7 13 7 7 14 2 2 4 3 3 5 13 13 14 8 8 12 9 9 12 12 12 12 25 25 26 2 2 2 18 18 28 3 3 3 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 16 17 7 10 11 10 11 11 8 9 9 13 20 20 14 21 21 4 6 6 5 6 6 14 15 15 12 22 22 12 23 23 25 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.4265 116.9734 116.5764 110.4923 106.8971 105.1715 111.4734 114.9896 107.3262 121.2027 119.6756 119.1189 120.2467 120.042 119.7078 120.2842 118.6442 121.0681 125.4379 113.241 121.3207 124.7769 111.3632 123.7319 117.8621 120.9638 121.1627 121.248 119.4464 119.3056 121.2386 119.3438 119.4171 111.5406 111.5495 111.0036 108.0645 107.2376 107.2313 110.1379 108.1552 103.1096 112.0103 112.6071 110.3752 110.3501 108.4415 103.2333 111.6585 112.312 110.4669 109.3793 111.0004 110.8889 108.3861 108.5407 108.5752 109.5742 110.9246 110.7907 108.2643 108.3756 108.8375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 16 16 10 10 10 17 17 11 11 11 1 1 10 10 11 11 1 1 7 7 11 11 1 1 7 7 10 10 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 10 10 16 16 16 11 11 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 10 11 4 6 18 28 29 5 6 19 30 31 8 9 8 9 8 9 2 4 2 4 2 4 3 5 3 5 3 5 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 8 22 8 22 9 23 9 23 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -125.5244 -4.0607 109.8215 4.2233 -175.999 83.2821 -39.4245 -156.3338 3.9976 -172.0102 84.2398 -38.3509 -155.5489 -172.0625 8.5459 69.2228 -110.1689 -53.2178 127.3905 176.7488 -3.4632 -62.4098 117.3781 64.3357 -115.8763 87.2502 -88.8069 -34.5239 149.419 -159.1682 24.7747 -179.1616 0.1607 0.2334 179.5557 179.0537 -1.6136 -0.3508 178.982 -0.1733 179.8876 -179.4979 0.563 0.4123 -179.8647 -178.904 0.819 0.2212 -179.8396 -178.5643 1.3749 -0.34 179.9372 178.4429 -1.2798 -151.7215 -30.7704 88.753 29.5333 150.4845 -89.9921 174.7119 -65.7384 55.0401 -64.8768 54.6729 175.4514 60.2312 179.781 -59.4406 174.7293 -65.7944 55.1985 -64.586 54.8904 175.8833 60.1391 179.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595421 0.000000 3.516755 3.268633 0.000000 2.680869 2.269700 4.347961 0.000000 2.721619 3.868018 2.267129 3.692976 0.000000 1.420662 2.408521 2.419248 2.447234 2.440074 0.000000 2.352824 2.908593 2.791634 3.538786 3.672487 1.508508 0.000000 3.675290 2.853852 2.775452 4.288445 4.377969 2.523053 1.403537 0.000000 2.626967 4.157683 3.969500 4.333354 4.571148 2.521982 1.401859 2.428024 0.000000 2.390818 1.361382 3.292344 1.205152 3.178450 1.553838 2.553345 3.151640 3.601544 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6.906773 8.066168 8.506634 6.239096 10.082588 9.940207 9.164104 8.906699 8.763035 2.559128 2.538347 9.049552 7.683647 7.440015 0.000000 4.128108 5.828169 2.798697 5.767101 2.885763 4.257571 5.256050 5.903238 5.963989 5.231147 3.021575 7.624026 7.061354 7.115447 8.986655 6.977791 2.182294 6.744228 1.102676 5.758153 5.834143 7.722760 7.808136 4.636076 9.620986 9.597496 8.997161 7.531006 7.664641 2.516798 3.111693 7.781026 6.254605 6.335156 1.789766 0.000000 4.346660 6.527497 2.712324 6.541957 4.017272 4.557055 5.094668 5.727986 5.499529 5.889669 3.581182 6.959341 6.623202 6.430845 8.170288 7.873571 2.180969 7.936233 1.103156 5.825223 5.384652 7.308280 6.992164 5.116487 8.777682 8.890789 8.002769 8.386105 8.461086 3.107116 2.550755 9.022522 7.549972 7.557449 1.791412 1.793984 0.000000 0.4103889 0.2848516 0.2088675 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= 220 220 220 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10106 LenP2D= 32106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.63D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.785292938492 -918.685410885599 0.099882052893 -919.068513867895 -0.383102982296 -919.051008546525 0.017505321370 -919.174425805064 -0.123417258539 -919.243953628461 -0.069527823397 -919.244643912283 -0.000690283823 -919.244822902806 -0.000178990522 -919.244844950857 -0.000022048051 -919.244813371219 0.000031579638 -919.244809291198 0.000004080021 -919.244814407720 -0.000005116522 -919.244814385663 0.000000022057 -919.244814495234 -0.000000109571 -919.244814503602 -0.000000008368 -919.244814503939 -0.000000000337 -919.244814503955 -0.000000000016 -919.244814503987 -0.000000000032 -919.244814504 18 9.159388413494e+02 -5.182581006855e+03 1.830961381559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89558208e-01 -4.32851167e-02 1.65869548e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 0.002285249 0.005617862 -0.028332789 -0.006994916 0.008619068 0.012013507 -0.008734157 -0.008015002 0.007864933 0.028713628 -0.025924790 -0.057424931 0.045918107 0.031596313 -0.040767708 0.004510225 0.002021073 -0.007489053 0.003490046 -0.001100102 0.004968551 0.008169999 -0.001152897 0.008643394 0.002390179 0.003088340 -0.013734899 -0.024944273 0.024678493 0.044565982 -0.035248997 -0.032770032 0.032181795 -0.006380601 -0.002699297 0.002204696 -0.000043597 -0.000318360 0.001194450 -0.002129879 -0.000166265 0.000252570 -0.011406479 -0.001581698 0.004838523 -0.005466844 -0.005720626 0.007901403 0.002122917 -0.003885117 0.010713223 0.011398758 0.001483421 -0.004429143 -0.003209599 0.009604631 -0.006645526 -0.003374146 -0.000482758 -0.001292963 0.001666823 -0.000386490 0.001833448 -0.001295715 -0.001512943 0.005533237 -0.005003556 -0.000239720 -0.002619470 -0.005491129 -0.001026536 0.004759163 -0.002358488 -0.000784300 -0.003506872 0.001191036 -0.001843665 0.003882464 -0.003089189 0.003700293 0.001870732 0.001798212 -0.001611686 0.001054788 0.005105416 -0.005679914 -0.002392219 0.000910049 0.002392381 0.001341889 0.004376735 0.006630673 -0.000121810 0.001703605 -0.005069980 0.002183878 -0.001005268 -0.000855842 -0.001741127 -0.001224383 0.002420719 0.004664026 0.002750906 0.003449724 0.004124400 0.002060647 -0.000587410 -0.001068423 -0.003161320 -0.001887563 0.002975883 0.057424931 0.013138038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.263565292144 -919.263582994686 -0.000017702543 -919.263582858584 0.000000136103 -919.263583071603 -0.000000213020 -919.263583086482 -0.000000014879 -919.263583095702 -0.000000009220 -919.263583095845 -0.000000000143 -919.263583095855 -0.000000000010 -919.263583095864 -0.000000000010 -919.263583096 9 9.148963811979e+02 -5.124684253661e+03 1.802701089378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 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 -18.823864 -18.810081 -18.782141 -18.769884 -18.765084 -10.046464 -10.033779 -9.995782 -9.968029 -9.958624 -9.914116 -9.912088 -9.901009 -9.898819 -9.897368 -9.897348 -9.896624 -9.893065 -9.890233 -1.031851 -1.013691 -0.960101 -0.937563 -0.933107 -0.777670 -0.732515 -0.708828 -0.699344 -0.669259 -0.666877 -0.613591 -0.606932 -0.581983 -0.546235 -0.525519 -0.522415 -0.498123 -0.488280 -0.476260 -0.456723 -0.432255 -0.422207 -0.415925 -0.411005 -0.406896 -0.401288 -0.397358 -0.389872 -0.376732 -0.369715 -0.366164 -0.361599 -0.352688 -0.347842 -0.341861 -0.338085 -0.336147 -0.325489 -0.311544 -0.310820 -0.303954 -0.297161 -0.294905 -0.284910 -0.273964 -0.259330 -0.256412 -0.251748 -0.225339 -0.219506 -0.205243 -0.065954 -0.057705 -0.031576 -0.027973 0.035226 0.047664 0.069553 0.085738 0.094757 0.094995 0.101129 0.103844 0.104593 0.109855 0.131435 0.139446 0.141663 0.150167 0.156226 0.159430 0.160457 0.163592 0.167272 0.167723 0.173105 0.177667 0.182141 0.186685 0.191550 0.192858 0.195251 0.204027 0.211389 0.222147 0.231608 0.241130 0.244660 0.251249 0.253176 0.261189 0.267270 0.268809 0.275376 0.278331 0.283752 0.292724 0.296466 0.303350 0.311281 0.320890 0.332088 0.338875 0.347582 0.353976 0.360249 0.367656 0.380099 0.383805 0.390451 0.396389 0.398951 0.405207 0.417793 0.429773 0.436965 0.441447 0.444312 0.453380 0.471942 0.477460 0.485225 0.500235 0.513085 0.519230 0.522683 0.536485 0.552994 0.575461 0.590885 0.610054 0.635806 0.639458 0.671263 0.675758 0.712069 0.738419 0.739971 0.762373 0.775521 0.791154 0.799673 0.805854 0.831107 0.844496 0.857092 0.866860 0.878969 0.883250 0.896199 0.908463 0.917996 0.932353 0.951838 0.958045 0.972014 0.980282 0.986720 1.003471 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85938 0.94470 0.93270 1.26527 1.21173 0.95852 0.45980 0.45262 0.24146 1.13238 0.85928 0.95074 0.89516 1.18538 1.09100 1.14635 0.39610 0.27835 0.31216 1.13241 0.85923 0.95338 0.90440 1.19441 1.05081 1.16789 0.37237 0.23894 0.36659 1.13254 0.85916 0.97381 0.86718 1.08880 1.19937 1.08719 0.38189 0.41214 0.26027 1.13253 0.85914 0.97639 0.85207 1.04873 1.22338 1.10459 0.21160 0.42618 0.39744 1.17441 0.81365 0.73011 0.68428 0.91738 0.84091 0.77423 0.09507 0.06475 0.00878 1.17436 0.81391 0.74900 0.43514 0.87220 0.81347 0.91061 -0.15314 0.18136 -0.18688 1.17437 0.81399 0.75251 0.55095 0.93800 0.77486 0.90338 0.10107 0.21429 0.11209 1.17439 0.81401 0.75265 0.55718 0.90777 0.76840 0.93625 0.01855 0.22464 0.22830 1.17461 0.81389 0.80198 0.26623 0.77391 0.85098 0.81328 0.10933 0.09413 0.07474 1.17463 0.81388 0.80462 0.23892 0.85625 0.81243 0.76565 0.06424 0.07051 0.12206 1.17444 0.81405 0.75872 0.39620 0.89994 0.76653 0.90036 -0.13506 0.15860 -0.17198 1.17439 0.81404 0.75008 0.55495 0.91227 0.78757 0.91409 0.04090 0.25743 0.19345 1.17439 0.81405 0.75004 0.55614 0.92651 0.78195 0.90415 0.17026 0.23046 0.07673 1.17420 0.81433 0.72367 0.72926 0.88261 0.92161 0.92607 0.16569 0.23199 0.23979 1.17447 0.81416 0.75343 0.61470 0.83004 0.74487 0.99183 0.05713 0.10157 0.18085 1.17445 0.81417 0.75178 0.61086 0.92730 0.77238 0.87177 0.15753 0.05813 0.12781 1.17422 0.81440 0.72783 0.67695 0.85031 0.92706 0.94508 0.10384 0.19550 0.23772 1.17422 0.81440 0.72775 0.67650 0.93428 0.88536 0.90053 0.22467 0.15462 0.17016 0.51498 0.24858 0.51077 0.21044 0.51659 0.25611 0.51634 0.25465 0.46586 0.15847 0.51008 0.26497 0.51019 0.26645 0.50680 0.25759 0.51055 0.25008 0.51564 0.25784 0.51048 0.25685 0.51566 0.25765 0.50652 0.27802 0.50770 0.23740 0.50750 0.25520 0.50694 0.27726 0.50807 0.24074 0.50784 0.25588 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 O O 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 -0.458529 -0.246891 -0.240445 -0.262348 -0.232041 -0.103577 0.389981 -0.335511 -0.382128 0.226910 0.276804 0.438196 -0.399161 -0.384666 -0.809208 -0.263062 -0.266192 -0.652915 -0.662490 0.236436 0.278790 0.227291 0.229004 0.375672 0.224949 0.223360 0.235611 0.239371 0.226514 0.232662 0.226691 0.215456 0.254902 0.237300 0.215794 0.251189 0.236279 0.00000 -9.90022254e-02 -3.53900946e-01 1.13520748e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2516 -0.8995 2.8854 3.0328 -104.5163 -97.8866 -107.9389 -2.6959 2.7947 0.3454 -1.0690 5.5607 -4.4916 -2.6959 2.7947 0.3454 -55.1111 -10.5665 -93.5764 40.6351 -40.6649 -24.1397 -11.5605 -1.4148 -2.4249 1.5542 -3826.7289 -2288.4630 -935.2371 -150.7887 185.4615 -95.8588 -24.9891 192.8614 -104.6164 -1032.4818 -805.8306 -566.8491 -65.7497 109.8022 10.2387 0 -919.2635831 5.419E-9 1.484E-5 -0.794802,4.1342193,-3.3394173,-2.0043679,2.0778165,0.2567646 C01 [X(C14H18O5)] -0.0990022 -0.3539009 1.1352075 @ 0.000032452 -0.000010851 0.000025763 0.000023228 0.000019242 -0.000042762 -0.000009796 0.000004781 0.000006064 0.000019235 -0.000003432 -0.000014398 -0.000018377 0.000004136 -0.000005867 -0.000006008 0.000051552 0.000007687 0.000022018 -0.000011543 -0.000003332 -0.000014098 0.000001385 -0.000001673 -0.000019716 -0.000012652 0.000002751 -0.000025038 -0.000057967 0.000077466 0.000011128 -0.000006310 -0.000039823 0.000003128 0.000002345 0.000006082 -0.000008414 0.000007326 -0.000007040 0.000014333 -0.000005151 -0.000009895 -0.000005108 -0.000000718 -0.000004466 -0.000024700 0.000012263 0.000006705 0.000004661 -0.000003119 0.000000865 0.000007384 0.000008789 0.000005564 -0.000001276 -0.000002175 -0.000019591 -0.000009347 -0.000004147 -0.000000421 0.000003732 -0.000000814 0.000000409 0.000002795 0.000002271 0.000000606 -0.000000112 -0.000000412 -0.000000198 -0.000018441 0.000004735 0.000005470 0.000001657 0.000005854 -0.000002747 0.000000990 -0.000001902 -0.000002259 0.000003820 0.000000590 0.000002021 0.000005501 -0.000001213 -0.000000337 0.000001606 0.000000923 0.000002620 0.000003013 0.000001658 -0.000001212 0.000001050 -0.000000473 -0.000006620 -0.000000570 -0.000001164 0.000004640 -0.000000696 -0.000007017 -0.000000088 -0.000000650 -0.000003133 0.000005392 0.000000598 0.000004792 0.000002521 -0.000003425 -0.000000875 0.000002137 0.000003441 0.000002425 -0.000002034 248.14679999999987 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000285889 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000285889-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 000285889 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 0.000044 0.118915 0.028405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.8231792167 226 528 226 71 71 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 37 37 37 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 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659860 0.000000 3.069372 4.054452 0.000000 2.657519 2.330546 4.699089 0.000000 3.156437 3.081852 2.331940 3.550805 0.000000 1.462658 2.442972 2.424850 2.458165 2.482055 0.000000 2.463519 3.003716 2.822371 3.506609 3.733359 1.535326 0.000000 3.790452 3.039268 3.186246 4.354799 4.164914 2.572254 1.416368 0.000000 2.757087 4.227581 3.743186 4.195763 4.905059 2.549277 1.412289 2.438742 0.000000 2.427204 1.364816 3.712468 1.256810 2.803944 1.557972 2.556516 3.222713 3.563943 0.000000 2.398478 2.952891 1.377156 3.450574 1.253711 1.556246 2.607280 3.158411 3.736436 2.508648 0.000000 5.085416 5.225642 4.962364 6.029498 6.415618 4.394619 2.859445 2.465529 2.465529 5.167551 5.258328 0.000000 4.906925 4.269396 4.283275 5.547923 5.545081 3.865324 2.450214 1.409386 2.813616 4.504798 4.498048 1.419933 0.000000 4.166155 5.181019 4.713863 5.425703 6.121258 3.852369 2.449620 2.813778 1.412253 4.755472 4.922451 1.417201 2.430139 0.000000 6.559001 6.615422 6.323110 7.477680 7.886966 5.913575 4.378353 3.858380 3.860597 6.644471 6.730904 1.519111 2.558024 2.558176 0.000000 4.871137 1.504755 5.481586 2.795447 4.125516 3.842508 4.428225 4.381227 5.544867 2.447457 4.304309 6.418221 5.460132 6.428850 7.712117 0.000000 4.326946 5.157740 1.500258 5.883235 2.782212 3.819927 4.309386 4.490002 5.199177 4.945601 2.448679 6.235496 5.492206 6.086830 7.490030 6.462825 0.000000 5.400123 2.487538 5.805861 3.348480 3.940722 4.507134 5.429565 5.463788 6.624725 3.186987 4.549336 7.692233 6.668727 7.646781 9.041052 1.529365 6.507707 0.000000 4.487362 6.114246 2.487718 6.327778 3.351246 4.464370 5.173384 5.668995 5.838781 5.625154 3.199220 7.235932 6.688736 6.836151 8.505699 7.376569 1.530146 7.283025 0.000000 4.191336 2.583060 3.134938 4.382477 3.726773 2.784094 2.181401 1.095137 3.434051 3.152665 2.964747 3.452072 2.171522 3.908843 4.728657 3.853071 4.241404 4.796488 5.558931 0.000000 2.322897 4.684333 4.054649 4.088238 5.055221 2.722541 2.161002 3.423326 1.093221 3.736851 3.956355 3.459141 3.906684 2.187025 4.743422 5.943880 5.464818 6.915796 5.828814 4.329686 0.000000 5.894993 4.753022 4.926868 6.335943 6.128567 4.740949 3.440159 2.170286 3.910649 5.242572 5.186873 2.178230 1.097060 3.426743 2.760383 5.801750 5.967199 6.991721 7.287452 2.491456 5.003675 0.000000 4.767682 6.161022 5.582617 6.142610 7.037638 4.720224 3.438163 3.910797 2.171747 5.622479 5.832333 2.176988 3.427936 1.097059 2.763772 7.362647 6.918599 8.594083 7.525042 5.005877 2.514145 4.338484 0.000000 1.001769 3.618468 3.891734 2.008386 3.413679 1.992889 3.132348 4.410517 3.429200 2.263297 2.965547 5.753141 5.557052 4.820314 7.222321 4.584154 5.075894 5.031462 5.169851 4.726653 2.921676 6.525145 5.376435 0.000000 6.872664 7.185847 7.049587 7.777887 8.558246 6.405523 4.899446 4.617202 4.117883 7.087988 7.385023 2.181511 3.433652 2.724455 1.104286 8.226631 8.284940 9.607147 9.193461 5.562794 4.832368 3.758471 2.520041 7.469245 0.000000 7.222572 6.724347 6.849670 7.834462 8.265248 6.409868 4.898360 4.116449 4.615455 6.961288 7.184791 2.181776 2.727497 3.429280 1.104488 7.685891 7.980710 9.048288 9.121039 4.812664 5.572110 2.523609 3.755497 7.833893 1.787666 0.000000 6.985670 7.286554 6.398654 8.186450 8.200263 6.383171 4.873758 4.347582 4.355732 7.292372 7.017501 2.177327 3.082500 3.091806 1.107637 8.475946 7.416867 9.726833 8.398828 5.174720 5.194012 3.186037 3.204620 7.746661 1.780795 1.780885 0.000000 4.901221 2.125517 6.081128 2.494150 4.784128 4.103094 4.655227 4.807284 5.558974 2.588130 4.867316 6.567335 5.801360 6.436136 7.835706 1.103827 7.182690 2.196074 7.988187 4.498864 5.838724 6.240809 7.266747 4.452532 8.211201 7.845148 8.683858 0.000000 5.661975 2.056263 5.921043 3.782622 4.802993 4.482430 4.769360 4.397579 5.903573 3.263820 4.896653 6.348159 5.289242 6.590677 7.513424 1.101063 6.873707 2.201349 7.947188 3.768149 6.462088 5.432277 7.556705 5.490819 8.080314 7.333396 8.292280 1.810272 0.000000 4.795563 4.928368 2.125671 5.882322 2.469301 4.101728 4.739136 4.756818 5.823027 4.929876 2.582723 6.775229 5.846665 6.742674 8.050017 6.077983 1.104317 5.934250 2.192752 4.258666 6.150728 6.204520 7.655045 5.405760 8.894509 8.421220 8.047861 6.905047 6.447866 0.000000 5.045443 5.784353 2.054263 6.701764 3.768828 4.468303 4.611414 4.576882 5.399591 5.678355 3.267992 6.053577 5.341072 6.061529 7.155879 7.132260 1.101270 7.299634 2.198554 4.381478 5.783535 5.702141 6.866680 5.884283 8.008335 7.631093 6.939186 7.878352 7.415323 1.811852 0.000000 6.419593 3.442093 6.904091 4.172656 5.015338 5.565372 6.426710 6.398833 7.584109 4.173350 5.654938 8.552284 7.524940 8.553034 9.844079 2.164269 7.573699 1.105793 8.345429 5.717041 7.876778 7.774959 9.483595 5.976301 10.384173 9.772892 10.579385 2.562217 2.539439 6.949739 8.354025 0.000000 4.932812 2.797405 5.683010 2.875600 3.628680 4.303845 5.460205 5.762162 6.570269 3.009649 4.343150 7.963244 7.052741 7.726178 9.383466 2.182200 6.367124 1.102197 6.926304 5.216391 6.691141 7.515641 8.615460 4.437350 9.894630 9.511207 10.048524 2.520866 3.113709 5.857497 7.267713 1.790664 0.000000 5.628934 2.710353 5.442740 4.004038 3.572520 4.609082 5.512582 5.389561 6.821563 3.559994 4.304369 7.755528 6.611376 7.820236 9.093964 2.181246 5.943986 1.102795 6.801783 4.566507 7.194602 6.840092 8.826523 5.421843 9.765525 9.079583 9.685193 3.109517 2.555922 5.238388 6.696011 1.792891 1.790360 0.000000 5.585523 7.024505 3.442557 7.339690 4.169074 5.527291 6.207174 6.587514 6.889872 6.629795 4.182453 8.145544 7.556571 7.824072 9.352054 8.231650 2.167539 8.021589 1.105901 6.397353 6.906773 8.066168 8.506634 6.239096 10.082588 9.940207 9.164104 8.906699 8.763035 2.559128 2.538347 9.049552 7.683648 7.440015 0.000000 4.128107 5.828169 2.798697 5.767100 2.885763 4.257571 5.256050 5.903238 5.963988 5.231147 3.021574 7.624026 7.061354 7.115447 8.986655 6.977791 2.182294 6.744228 1.102675 5.758153 5.834142 7.722760 7.808136 4.636076 9.620986 9.597496 8.997161 7.531006 7.664641 2.516798 3.111692 7.781026 6.254606 6.335156 1.789766 0.000000 4.346660 6.527497 2.712324 6.541957 4.017273 4.557056 5.094668 5.727986 5.499529 5.889669 3.581182 6.959342 6.623202 6.430845 8.170288 7.873571 2.180969 7.936233 1.103157 5.825223 5.384652 7.308280 6.992164 5.116487 8.777682 8.890788 8.002768 8.386105 8.461087 3.107116 2.550755 9.022522 7.549973 7.557449 1.791412 1.793984 0.000000 C14H18O5 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 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,16,17,13,14,8,9,12,7,10,11,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOOO1O1CC3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;;s8s12;s9s12;s12;s2;s3;s16;s17;s8;s9;s13;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4103889 0.2848516 0.2088675 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= 11325 NPrTT= 57744 LenC2= 10106 LenP2D= 32106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.63D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -918.816586350877 -918.652639523357 0.163946827520 -919.057269749062 -0.404630225706 -919.086687475299 -0.029417726236 -919.252378625784 -0.165691150485 -919.262655977393 -0.010277351610 -919.263133796562 -0.000477819169 -919.263520848088 -0.000387051526 -919.263546812055 -0.000025963967 -919.263550022428 -0.000003210373 -919.263563790896 -0.000013768469 -919.263564096175 -0.000000305278 -919.263564059916 0.000000036259 -919.263564176139 -0.000000116223 -919.263564189500 -0.000000013360 -919.263564190494 -0.000000000995 -919.263564190607 -0.000000000112 -919.263564190638 -0.000000000031 -919.263564191 18 9.148964939805e+02 -5.124684427776e+03 1.802701190388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859074. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.13D+02 8.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.62D+02 4.98D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 4.13D-01 7.23D-02. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.26D-04 1.08D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.12D-08 1.09D-05. 5 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.98D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.03D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.504 4.836 144.075 -1.667 5.181 153.270 343.794 18.266 206.688 -7.588 12.144 316.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3236.300S 2018-03-28T12:51:35.000+02:00 -18.82387 -18.81007 -18.78214 -18.76990 -18.76507 -10.04647 -10.03378 -9.99579 -9.96803 -9.95862 -9.91411 -9.91208 -9.90100 -9.89881 -9.89738 -9.89734 -9.89662 -9.89306 -9.89023 -1.03186 -1.01369 -0.96011 -0.93756 -0.93311 -0.77767 -0.73251 -0.70883 -0.69934 -0.66926 -0.66688 -0.61359 -0.60693 -0.58198 -0.54623 -0.52552 -0.52241 -0.49812 -0.48828 -0.47626 -0.45672 -0.43226 -0.42220 -0.41593 -0.41100 -0.40689 -0.40129 -0.39736 -0.38987 -0.37673 -0.36971 -0.36616 -0.36160 -0.35269 -0.34784 -0.34186 -0.33809 -0.33615 -0.32549 -0.31154 -0.31082 -0.30396 -0.29716 -0.29490 -0.28491 -0.27397 -0.25933 -0.25641 -0.25175 -0.22534 -0.21950 -0.20524 -0.06596 -0.05771 -0.03156 -0.02796 0.03522 0.04766 0.06955 0.08572 0.09475 0.09499 0.10112 0.10384 0.10459 0.10985 0.13144 0.13943 0.14166 0.15016 0.15622 0.15941 0.16046 0.16359 0.16727 0.16772 0.17311 0.17765 0.18214 0.18668 0.19155 0.19285 0.19525 0.20402 0.21137 0.22209 0.23158 0.24112 0.24464 0.25126 0.25320 0.26117 0.26726 0.26879 0.27538 0.27835 0.28376 0.29269 0.29643 0.30336 0.31128 0.32087 0.33210 0.33889 0.34763 0.35397 0.36026 0.36767 0.38011 0.38382 0.39045 0.39640 0.39896 0.40520 0.41782 0.42975 0.43694 0.44146 0.44434 0.45338 0.47191 0.47749 0.48520 0.50024 0.51306 0.51924 0.52267 0.53649 0.55293 0.57547 0.59090 0.61006 0.63578 0.63946 0.67123 0.67567 0.71208 0.73841 0.73997 0.76237 0.77554 0.79116 0.79965 0.80585 0.83112 0.84449 0.85711 0.86685 0.87897 0.88323 0.89619 0.90846 0.91793 0.93237 0.95184 0.95805 0.97199 0.98031 0.98670 1.00347 1.01839 1.03796 1.04775 1.05658 1.07120 1.07787 1.08247 1.08995 1.09454 1.09833 1.11807 1.12710 1.13901 1.15507 1.20954 1.23717 1.25641 1.25964 1.27292 1.29902 1.35810 1.39604 1.49859 1.67207 1.68412 1.74577 1.78219 1.83121 22.30822 22.43292 22.46797 22.48179 22.49238 22.56400 22.58532 22.60784 22.61380 22.62329 22.66531 22.68561 22.72532 22.79732 41.49317 41.51290 41.53108 41.56639 41.57209 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 O O 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 -0.458361 -0.246884 -0.240402 -0.262353 -0.231994 -0.104175 0.390243 -0.335664 -0.382114 0.226969 0.276888 0.438250 -0.399166 -0.384607 -0.809206 -0.262919 -0.266206 -0.653134 -0.662379 0.236487 0.278736 0.227266 0.228978 0.375706 0.224952 0.223347 0.235604 0.239355 0.226492 0.232654 0.226692 0.215487 0.254952 0.237337 0.215758 0.251167 0.236242 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 O O O O O C C C C C C C C C C C C C C -0.082654 -0.246884 -0.240402 -0.262353 -0.231994 -0.104175 0.390243 -0.099177 -0.103378 0.226969 0.276888 0.438250 -0.171900 -0.155629 -0.125303 0.202928 0.193140 0.054643 0.040788 0.00000 2.63648359e-01 -2.08598613e-01 -1.14482049e+00 2.04504004e+02 4.83627228e+00 1.44074536e+02 -1.66740742e+00 5.18112648e+00 1.53270045e+02 -10.4261 -6.9414 -3.8362 -0.0006 -0.0004 -0.0001 10.7487 25.0050 33.7708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9885 24.9936 33.6554 38.9139 43.6444 52.9315 62.5320 87.2741 92.2247 119.6285 134.8884 157.4674 180.0167 202.3035 221.6609 259.2368 282.2073 300.9031 308.5430 317.2175 335.4603 355.7171 384.9191 404.4315 421.0590 428.2262 463.0900 490.1326 520.3439 577.6976 634.5332 645.8230 701.8791 720.7722 730.4597 736.4092 787.6389 795.5139 815.8880 816.9736 827.0631 830.5460 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