Gaussian 09 GINC-KIMIK2028 CBGUSER 000283455 EM64L-G09RevD.01 27-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 244.11349999999987 0 1 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19662.inp" -scrdir="/scratch/" chk=000283455.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 000283455 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 16 16 16 17 17 17 18 18 18 9 11 8 13 11 14 12 15 13 14 15 9 10 19 12 20 11 21 22 23 24 25 16 17 18 26 27 28 29 30 31 32 33 34 1.4601 1.4212 1.4566 1.3865 1.4593 1.3846 1.4554 1.3852 1.2076 1.2061 1.2056 1.5522 1.5322 1.1096 1.5243 1.1145 1.5323 1.1023 1.1145 1.1055 1.1104 1.1093 1.4848 1.487 1.4881 1.1027 1.1024 1.1029 1.1011 1.1027 1.102 1.1015 1.1016 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 11 12 2 2 2 9 9 10 1 1 1 8 8 12 8 8 8 11 11 21 1 1 1 3 3 10 4 4 4 9 9 24 2 2 5 3 3 6 4 4 7 13 13 13 26 26 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 13 14 15 9 10 19 10 19 19 8 12 20 12 20 20 11 21 22 21 22 22 3 10 23 10 23 23 9 24 25 24 25 25 5 16 16 6 17 17 7 18 18 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.819 117.2548 119.1931 118.02 108.6156 106.0104 108.6882 105.5079 113.8703 113.7596 104.4665 106.7827 107.2255 114.2576 111.7332 111.7312 105.0256 112.5408 110.181 112.0278 110.7924 106.353 105.9943 108.1607 106.5624 105.0499 110.7058 119.6162 105.9906 110.5659 103.9111 112.294 112.5363 111.0877 121.013 108.8625 130.1244 121.4389 108.8962 129.6409 121.9659 108.2864 129.7364 112.6153 110.8494 110.7213 107.7973 107.6548 106.9673 110.9874 110.3921 112.434 107.1729 108.2615 107.38 110.749 112.544 110.4724 108.0157 107.1884 107.6633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 13 13 13 8 8 14 14 14 11 11 15 15 15 12 12 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 8 8 8 21 21 21 22 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 11 11 11 8 8 8 13 13 11 11 11 14 14 12 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 12 20 3 10 23 9 10 19 5 16 1 10 23 6 17 9 24 25 7 18 1 12 20 1 12 20 1 12 20 11 21 22 11 21 22 11 21 22 4 24 25 4 24 25 4 24 25 1 3 23 1 3 23 1 3 23 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 34 -27.6193 -149.0171 91.0894 -90.2119 22.0166 151.8204 88.3739 -158.661 -36.0083 0.4401 -179.6734 -96.7796 148.8382 18.3938 -8.9678 172.6518 121.3455 -0.5931 -119.8566 4.6634 -176.4513 135.4472 -108.2359 19.8479 22.1502 138.4671 -93.4491 -103.3017 13.0152 141.0991 -124.6908 113.1777 -5.3336 -9.5867 -131.7182 109.7705 115.9337 -6.1978 -124.7092 -100.6255 20.2011 146.4397 144.4072 -94.7662 31.4724 16.3223 137.1489 -96.6125 -6.7908 106.0696 -128.9012 115.6733 -131.4664 -6.4371 -125.7384 -12.8781 112.1512 -0.4433 -121.3047 120.1441 179.4294 58.568 -59.9832 128.9358 -112.38 7.5043 -49.2697 69.4145 -170.7012 -126.6343 -5.613 114.7617 52.1359 173.1572 -66.4681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8704 LenP2D= 27807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.95D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00116 0.00250 0.00289 0.00531 0.00682 0.00933 0.00941 0.01041 0.01924 0.02100 0.02285 0.02990 0.03284 0.03925 0.04229 0.04338 0.04427 0.04977 0.05200 0.05313 0.05546 0.05715 0.06083 0.06563 0.06933 0.07221 0.07411 0.07451 0.07563 0.07658 0.07698 0.07709 0.07799 0.08560 0.09483 0.11218 0.13605 0.13826 0.15106 0.15846 0.15984 0.16000 0.16001 0.16019 0.16078 0.16264 0.16509 0.16759 0.17097 0.18479 0.20176 0.21867 0.23918 0.24886 0.25021 0.25058 0.25138 0.25281 0.25593 0.25938 0.27896 0.28480 0.29214 0.30991 0.32169 0.32252 0.32373 0.32618 0.32722 0.33084 0.33198 0.33331 0.33369 0.33399 0.33419 0.33447 0.33477 0.33491 0.33515 0.33564 0.33726 0.33879 0.34005 0.34244 0.35327 0.35827 0.38177 0.38730 0.40304 0.48142 0.48687 0.51473 0.91561 1.01391 1.01763 RFO step: Lambda=-9.40126860D-08. 1 2 3 0.00126618 0.00000178 0.00000000 0.00000154 0.00000012 0.00000012 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 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 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 2.81870 2.72347 2.82301 2.64910 2.83096 2.66952 2.79934 2.66040 2.36930 2.35890 2.36049 2.94780 2.91438 2.08639 2.88648 2.08854 2.89977 2.08473 2.07873 2.07934 2.08799 2.08281 2.85511 2.85680 2.85612 2.07705 2.08668 2.08518 2.07811 2.08826 2.08278 2.07840 2.08165 2.08853 1.89460 2.01543 2.04040 2.04297 1.94319 1.88020 1.87450 1.83735 1.95042 1.97814 1.84886 1.89398 1.89017 1.97146 1.92567 1.93002 1.82266 1.91743 1.95003 1.90027 1.96601 1.90560 1.92071 1.84895 1.87692 1.87422 1.89157 2.04961 1.89661 1.90207 1.86539 1.94712 1.90913 1.94118 2.13890 1.94103 2.20324 2.15371 1.91869 2.21079 2.15512 1.91763 2.21041 1.94347 1.90809 1.90921 1.91289 1.91844 1.87026 1.91705 1.90769 1.93101 1.90306 1.92909 1.87520 1.91622 1.93479 1.90226 1.93089 1.89868 1.88010 -0.34271 -2.46430 1.72304 -1.47182 0.54900 2.75428 1.30100 -2.97600 -0.83945 -0.02307 3.11276 -1.65920 2.61914 0.38881 -0.11624 3.02515 1.99558 -0.12960 -2.22906 0.11563 -3.01922 2.03441 -2.17779 -0.00762 0.00185 2.07284 -2.04018 -2.15263 -0.08164 2.08853 -1.76398 2.48370 0.36601 0.31119 -1.72432 2.44118 2.44790 0.41239 -1.70530 -1.10244 0.99502 -3.13304 3.13618 -1.04955 1.10558 0.96840 3.06586 -1.06220 -0.52943 1.52273 -2.62540 1.51793 -2.71309 -0.57804 -2.64889 -0.59672 1.53833 0.06710 -2.04913 2.19106 -3.08052 1.08643 -0.95656 2.89369 -1.30227 0.75926 -0.24811 1.83912 -2.38254 -2.81707 -0.67841 1.38804 0.33154 2.47020 -1.74654 0.00001 -0.00003 -0.00006 0.00005 0.00004 0.00000 -0.00003 0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00016 0.00005 0.00010 0.00000 -0.00013 0.00002 -0.00001 0.00003 -0.00001 0.00014 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00007 0.00005 0.00005 -0.00007 0.00013 0.00006 0.00000 -0.00004 -0.00006 -0.00008 -0.00010 0.00002 0.00000 0.00006 -0.00011 0.00012 0.00003 -0.00009 0.00010 -0.00016 0.00009 0.00001 0.00005 -0.00011 0.00008 0.00003 -0.00006 0.00002 0.00007 -0.00002 0.00011 -0.00011 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00008 -0.00002 0.00010 -0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00005 -0.00004 0.00007 0.00005 0.00005 -0.00008 0.00000 0.00006 -0.00011 0.00008 0.00009 -0.00013 -0.00083 -0.00086 -0.00102 0.00066 0.00066 0.00066 0.00001 0.00006 0.00001 0.00025 0.00016 -0.00084 -0.00075 -0.00076 0.00067 0.00035 -0.00041 -0.00031 -0.00035 -0.00010 0.00034 0.00078 0.00077 0.00090 0.00067 0.00066 0.00078 0.00083 0.00082 0.00094 -0.00045 -0.00023 -0.00026 -0.00029 -0.00007 -0.00010 -0.00044 -0.00023 -0.00025 0.00041 0.00037 0.00026 0.00049 0.00045 0.00033 0.00050 0.00045 0.00034 -0.00021 -0.00020 -0.00024 -0.00037 -0.00036 -0.00040 -0.00041 -0.00040 -0.00044 0.00087 0.00092 0.00092 0.00078 0.00083 0.00082 0.00105 0.00105 0.00098 0.00072 0.00072 0.00064 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2.66949 2.79917 2.66056 2.36926 2.35895 2.36047 2.94795 2.91439 2.08641 2.88654 2.08858 2.89977 2.08475 2.07873 2.07932 2.08799 2.08280 2.85510 2.85684 2.85608 2.07704 2.08671 2.08514 2.07809 2.08828 2.08276 2.07834 2.08166 2.08857 1.89444 2.01553 2.04034 2.04297 1.94335 1.88025 1.87460 1.83727 1.95039 1.97796 1.84881 1.89386 1.89011 1.97175 1.92551 1.93010 1.82265 1.91731 1.95012 1.90002 1.96624 1.90564 1.92091 1.84890 1.87693 1.87424 1.89143 2.04961 1.89661 1.90212 1.86548 1.94702 1.90911 1.94118 2.13883 1.94099 2.20335 2.15370 1.91875 2.21073 2.15512 1.91755 2.21049 1.94341 1.90806 1.90923 1.91278 1.91860 1.87027 1.91690 1.90768 1.93110 1.90309 1.92913 1.87520 1.91621 1.93487 1.90206 1.93095 1.89892 1.87993 -0.34356 -2.46540 1.72195 -1.47119 0.54972 2.75497 1.30074 -2.97624 -0.83983 -0.02291 3.11255 -1.66055 2.61774 0.38748 -0.11512 3.02594 1.99524 -0.12985 -2.22939 0.11580 -3.01872 2.03514 -2.17707 -0.00672 0.00249 2.07347 -2.03937 -2.15168 -0.08071 2.08964 -1.76438 2.48365 0.36593 0.31095 -1.72421 2.44126 2.44745 0.41229 -1.70542 -1.10209 0.99536 -3.13278 3.13649 -1.04924 1.10580 0.96865 3.06610 -1.06204 -0.52975 1.52263 -2.62568 1.51736 -2.71345 -0.57857 -2.64943 -0.59706 1.53782 0.06996 -2.04608 2.19410 -3.07804 1.08910 -0.95391 2.89414 -1.30188 0.75970 -0.24801 1.83916 -2.38245 -2.82021 -0.68143 1.38473 0.32873 2.46751 -1.74952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.006386 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464633e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 16 16 16 17 17 17 18 18 18 9 11 8 13 11 14 12 15 13 14 15 9 10 19 12 20 11 21 22 23 24 25 16 17 18 26 27 28 29 30 31 32 33 34 1.4916 1.4412 1.4939 1.4018 1.4981 1.4126 1.4813 1.4078 1.2538 1.2483 1.2491 1.5599 1.5422 1.1041 1.5275 1.1052 1.5345 1.1032 1.1 1.1003 1.1049 1.1022 1.5109 1.5118 1.5114 1.0991 1.1042 1.1034 1.0997 1.1051 1.1022 1.0998 1.1016 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 11 12 2 2 2 9 9 10 1 1 1 8 8 12 8 8 8 11 11 21 1 1 1 3 3 10 4 4 4 9 9 24 2 2 5 3 3 6 4 4 7 13 13 13 26 26 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 13 14 15 9 10 19 10 19 19 8 12 20 12 20 20 11 21 22 21 22 22 3 10 23 10 23 23 9 24 25 24 25 25 5 16 16 6 17 17 7 18 18 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 108.5523 115.4757 116.9061 117.0534 111.3367 107.7278 107.4007 105.2723 111.751 113.3391 105.9317 108.5172 108.2986 112.9565 110.3328 110.5821 104.4305 109.8606 111.7283 108.8774 112.644 109.1829 110.0487 105.9371 107.5398 107.385 108.3791 117.4339 108.6677 108.9807 106.8793 111.562 109.3851 111.2212 122.5499 111.213 126.2362 123.3984 109.9328 126.6688 123.4792 109.8721 126.6474 111.3529 109.3252 109.3896 109.6004 109.9186 107.1579 109.8386 109.3026 110.6385 109.0374 110.529 107.441 109.7914 110.8553 108.9913 110.632 108.7861 107.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 13 13 13 8 8 14 14 14 11 11 15 15 15 12 12 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 8 8 8 21 21 21 22 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 9 9 9 11 11 11 8 8 8 13 13 11 11 11 14 14 12 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 8 12 20 3 10 23 9 10 19 5 16 1 10 23 6 17 9 24 25 7 18 1 12 20 1 12 20 1 12 20 11 21 22 11 21 22 11 21 22 4 24 25 4 24 25 4 24 25 1 3 23 1 3 23 1 3 23 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 -19.6359 -141.1942 98.7232 -84.3293 31.4554 157.8084 74.542 -170.5123 -48.0968 -1.3218 178.3478 -95.0651 150.066 22.277 -6.6602 173.3286 114.3386 -7.4256 -127.7158 6.6251 -172.9884 116.5629 -124.778 -0.4369 0.1058 118.7649 -116.894 -123.3365 -4.6774 119.6637 -101.0688 142.3054 20.9706 17.8297 -98.7961 139.869 140.2541 23.6283 -97.7065 -63.1649 57.0105 -179.51 179.6899 -60.1347 63.3449 55.4852 175.6607 -60.8598 -30.3343 87.2462 -150.4243 86.9708 -155.4486 -33.1192 -151.77 -34.1894 88.1401 3.8443 -117.4067 125.5384 -176.5009 62.248 -54.8069 165.796 -74.6146 43.5024 -14.2157 105.3738 -136.5093 -161.4059 -38.8697 79.5291 18.9959 141.532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11349999999987 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.515542 0.000000 2.300494 3.791527 0.000000 3.184360 4.241587 5.012181 0.000000 4.666590 2.259609 5.744137 4.005726 0.000000 3.452440 5.948920 2.261377 6.352667 7.745901 0.000000 3.847977 6.107067 5.951842 2.267206 5.870419 6.553782 0.000000 2.381903 1.456572 3.264880 3.707891 2.688306 5.139280 5.169622 0.000000 1.460082 2.444245 3.040320 2.379872 3.303682 4.732547 3.828230 1.552194 0.000000 2.392727 2.387546 2.374624 4.827705 4.122693 4.070220 5.971117 1.532213 2.455352 0.000000 1.421169 3.455919 1.459326 4.504243 5.087921 2.742314 5.247961 2.431659 2.357675 1.532300 0.000000 2.395954 3.467694 4.449303 1.455351 3.309147 5.831568 2.721347 2.583972 1.524303 3.725768 3.596819 0.000000 4.523278 1.386485 5.118992 4.337441 1.207566 7.264738 6.355101 2.427676 3.205098 3.659332 4.715487 3.717015 0.000000 3.177942 5.171733 1.384607 5.895708 7.099056 1.206082 6.487229 4.601319 4.204073 3.622923 2.453136 5.474462 6.490365 0.000000 3.793778 5.560946 5.712951 1.385156 5.322286 6.635260 1.205578 4.872066 3.447775 5.817952 5.208139 2.435313 5.715444 6.350749 0.000000 5.695747 2.336242 5.857768 5.421772 2.444127 8.100148 7.578119 3.702473 4.420124 4.675569 5.756459 5.044776 1.484783 7.184589 6.801971 0.000000 4.295415 5.743135 2.337069 6.544542 7.764586 2.440113 7.336526 5.503376 5.058261 4.656601 3.715284 6.371880 7.006718 1.487003 7.014804 7.437973 0.000000 4.917673 6.392660 6.514187 2.329533 6.151235 7.449397 2.441656 5.957537 4.504072 6.917334 6.283116 3.701488 6.447555 7.052052 1.488132 7.305118 7.448226 0.000000 3.047325 2.094868 4.250143 3.980084 2.375181 5.930532 5.262868 1.109579 2.243740 2.224588 3.191205 2.667694 2.552645 5.537222 5.100614 3.969071 6.541756 6.301561 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85932 0.94689 0.90296 1.07736 1.09664 1.25932 0.26032 0.30304 0.40153 1.13238 0.85925 0.95265 0.88647 1.21256 1.05340 1.16974 0.40858 0.20966 0.38065 1.13237 0.85927 0.95202 0.87342 1.19167 1.09548 1.15567 0.40203 0.24166 0.36048 1.13237 0.85930 0.95166 0.87625 1.13472 1.17690 1.12714 0.31605 0.35668 0.33042 1.13244 0.85924 0.97199 0.83852 1.06782 1.25151 1.09709 0.23772 0.41745 0.34557 1.13245 0.85924 0.97440 0.83205 1.07471 1.20454 1.13422 0.36698 0.34906 0.28563 1.13245 0.85924 0.97461 0.83015 1.15203 1.11259 1.14908 0.38399 0.35456 0.26054 1.17443 0.81399 0.74919 0.56709 0.87621 0.84198 0.84195 0.07591 0.08441 0.07926 1.17446 0.81391 0.75276 0.54683 0.90712 0.71510 0.93386 0.01470 0.01867 0.14296 1.17422 0.81413 0.72565 0.64783 0.90595 0.84472 0.94848 0.16375 0.04676 0.25640 1.17453 0.81398 0.76705 0.53403 0.71236 0.95638 0.82986 0.04728 0.11746 0.09048 1.17435 0.81409 0.74478 0.66685 0.84993 0.99053 0.77297 0.05981 0.21054 0.08415 1.17459 0.81401 0.81522 0.18463 0.84537 0.80918 0.81837 0.07156 0.06875 0.09182 1.17459 0.81402 0.81572 0.17824 0.76977 0.79915 0.90193 0.10465 0.06736 0.05167 1.17459 0.81404 0.81471 0.17793 0.77651 0.76195 0.93340 0.10020 0.10412 0.04561 1.17413 0.81434 0.72662 0.71309 0.92549 0.93052 0.90717 0.20169 0.20180 0.18482 1.17414 0.81434 0.72744 0.70841 0.92345 0.95557 0.88276 0.20331 0.22591 0.16348 1.17414 0.81435 0.72772 0.70559 0.94020 0.94719 0.87289 0.21726 0.22484 0.15188 0.51045 0.20324 0.50614 0.22625 0.51228 0.24727 0.49930 0.22791 0.50905 0.20241 0.49918 0.23546 0.50788 0.23463 0.50459 0.23402 0.50280 0.24729 0.50250 0.24668 0.50427 0.24960 0.50253 0.24623 0.50550 0.23823 0.50418 0.25012 0.50583 0.23782 0.50340 0.24826 3.5084 3.2548 -2.9216 5.6070 -104.1032 -114.2880 -95.3266 2.8903 5.4504 7.9863 0.4694 -9.7154 9.2460 2.8903 5.4504 7.9863 19.4740 78.3531 -42.4434 30.1361 15.3680 -60.7210 -8.2433 9.9497 -77.9352 4.5900 -3172.5739 -3377.9937 -786.2922 51.9289 -125.7979 390.9874 85.5191 -216.9436 24.3539 -1082.4733 -617.1411 -667.1846 98.1980 -156.2921 82.7904 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 0 244.11349999999987 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477491 0.000000 2.408651 3.280687 0.000000 2.881861 4.805914 5.073492 0.000000 4.567327 2.329896 5.262961 4.393238 0.000000 3.505780 5.590010 2.344164 6.101310 7.450051 0.000000 3.624944 6.226958 6.018176 2.341451 6.087534 6.473275 0.000000 2.436287 1.493873 3.109580 3.857006 2.734723 5.134603 4.896257 0.000000 1.491590 2.522046 3.080349 2.444587 3.109133 4.778530 3.832814 1.559907 0.000000 2.376172 2.452174 2.443897 4.699108 4.238384 4.163980 5.231519 1.542225 2.465591 0.000000 1.441196 3.272182 1.498080 4.289144 4.993694 2.796551 4.815168 2.431591 2.381137 1.534493 0.000000 2.450538 3.665079 4.535395 1.481346 3.333384 5.951296 2.787770 2.573928 1.527461 3.573356 3.602673 0.000000 4.415180 1.401843 4.521489 4.956910 1.253777 6.822752 6.645629 2.449152 3.135548 3.743451 4.525098 3.882092 0.000000 3.262722 4.663998 1.412650 5.870584 6.599424 1.248278 6.653639 4.488470 4.244260 3.696899 2.480960 5.600805 5.858284 0.000000 3.393644 5.942549 5.739227 1.407823 5.682994 6.300439 1.249116 4.796605 3.460721 5.334766 4.771645 2.464423 6.241611 6.346109 0.000000 5.633731 2.404286 5.214623 6.289844 2.468629 7.539870 8.101193 3.783354 4.478537 4.837258 5.570410 5.334891 1.510859 6.436053 7.618657 0.000000 4.454578 5.154160 2.395225 6.791599 7.072199 2.469312 7.889169 5.375950 5.163929 4.799322 3.790374 6.588729 6.194237 1.511756 7.420332 6.440336 0.000000 4.362185 7.044806 6.501582 2.390151 6.759097 6.751097 2.469482 6.042545 4.571864 6.552553 5.753527 3.770790 7.290668 6.867966 1.511393 8.556671 7.799670 0.000000 3.222192 2.106444 4.181119 4.051951 2.530772 6.114136 4.877515 1.104070 2.220071 2.224090 3.336453 2.594804 2.611707 5.547710 4.934387 4.028029 6.473062 6.304052 0.000000 2.116954 2.512720 3.127986 2.665962 2.955988 4.928394 4.531548 2.202930 1.105209 3.194621 2.946111 2.177515 2.876486 4.210066 3.883048 4.014465 4.837087 4.721724 2.952027 0.000000 2.843985 3.326211 3.364439 4.936119 4.789724 4.675521 4.990723 2.179796 3.039360 1.103192 2.160352 3.759238 4.488550 4.459565 5.350741 5.672718 5.698207 6.672371 2.391696 3.968977 0.000000 3.312141 2.476753 2.541731 5.703538 4.586881 4.349294 6.331267 2.201042 3.351315 1.100017 2.205551 4.563352 3.837861 3.742331 6.407311 4.644970 4.639767 7.587207 2.836684 3.870006 1.795707 0.000000 2.060002 4.331589 2.120017 4.842897 6.037281 2.338846 4.906169 3.406760 3.301298 2.263017 1.100337 4.300750 5.605103 2.532682 5.031838 6.647196 4.017275 5.943675 4.179225 3.929939 2.467384 2.827733 0.000000 2.696012 4.186352 4.891097 2.116587 4.017080 6.107950 2.280960 2.847904 2.189628 3.535106 3.687360 1.104916 4.556660 5.928424 2.494217 6.056537 7.085175 3.983206 2.634252 3.104638 3.386593 4.588219 4.180487 0.000000 3.409546 3.641175 5.229759 2.087415 2.616756 6.873808 3.573745 2.839491 2.159978 4.140042 4.434024 1.102174 3.460965 6.393093 3.203749 4.890358 7.248230 4.406263 2.592316 2.512084 4.361590 5.010945 5.238088 1.821331 0.000000 5.642626 2.436061 4.755753 6.755361 3.342351 7.042802 8.493968 3.929078 4.714878 4.670218 5.337005 5.809314 2.167967 5.886603 8.034215 1.099127 5.753429 8.951431 4.371907 4.255916 5.588582 4.271428 6.367587 6.491709 5.546552 0.000000 6.484697 3.119046 6.133810 7.033780 2.824521 8.475140 8.746853 4.402815 5.272574 5.451026 6.379706 5.977652 2.146206 7.394082 8.346472 1.104223 7.434251 9.360637 4.408574 4.935820 6.162219 5.194730 7.433847 6.604175 5.413378 1.800463 0.000000 6.015105 3.171432 5.680856 6.338247 2.783581 7.934228 8.351695 4.459003 4.828821 5.605471 6.133541 5.595321 2.146436 6.804202 7.721812 1.103429 6.668283 8.505570 4.754536 4.152311 6.485574 5.514069 7.226869 6.450605 5.086253 1.803333 1.776444 0.000000 5.307595 6.229126 3.331328 7.659683 8.168988 2.642653 8.610770 6.397326 6.157785 5.695039 4.613119 7.541658 7.289939 2.150139 8.169629 7.502714 1.099687 8.443852 7.486667 5.867995 6.511803 5.508679 4.626346 7.986483 8.256711 6.773419 8.484598 7.718002 0.000000 4.447102 5.163002 2.771212 6.400676 6.815137 3.085677 7.735901 5.451195 5.007653 5.167909 4.120085 6.364901 6.015146 2.147327 7.106323 6.228789 1.105061 7.344673 6.552167 4.477094 6.126217 5.145435 4.499281 7.000881 6.963198 5.642767 7.283874 6.280285 1.795340 0.000000 4.856207 4.791559 2.552160 7.232888 6.827808 3.250301 8.430760 5.265543 5.339361 4.713473 4.029357 6.839585 5.815600 2.162114 7.991292 5.866448 1.102161 8.501508 6.334040 4.995223 5.670558 4.325691 4.399288 7.350314 7.384972 5.054450 6.799032 6.162042 1.809460 1.779332 0.000000 5.194892 7.997422 7.381530 3.316911 7.686364 7.433163 2.650976 6.901642 5.496612 7.322706 6.532657 4.590405 8.267159 7.686194 2.149339 9.575794 8.687537 1.099843 7.082928 5.751395 7.313833 8.384540 6.591199 4.596538 5.218719 9.982388 10.346689 9.554243 9.270801 8.282078 9.429248 0.000000 4.898599 7.174235 6.939595 2.522853 6.610486 7.398173 3.270699 6.334274 4.836262 7.050912 6.328835 3.990258 7.223002 7.366591 2.164066 8.406526 8.146782 1.101562 6.573840 4.783804 7.272703 8.050929 6.666334 4.414903 4.390160 8.882841 9.199037 8.225003 8.837897 7.568221 8.802479 1.810222 0.000000 4.091176 7.011439 5.993949 2.804068 7.036732 5.984432 3.051153 6.077562 4.570089 6.421152 5.403600 4.125138 7.392885 6.164320 2.143120 8.582175 7.040457 1.105203 6.518805 4.626718 6.635962 7.400956 5.516352 4.412745 4.889912 8.853753 9.469789 8.524432 7.598716 6.571818 7.828482 1.792772 1.782160 0.000000 0.3724568 0.3087523 0.1956305 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= 209 209 209 209 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8731 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.18D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -953.751652577617 -953.637404163966 0.114248413651 -954.007150753432 -0.369746589466 -954.091338113258 -0.084187359827 -954.178568681261 -0.087230568002 -954.184717004767 -0.006148323506 -954.184899922708 -0.000182917941 -954.184923495531 -0.000023572823 -954.184929542453 -0.000006046921 -954.185064205057 -0.000134662605 -954.185064332525 -0.000000127468 -954.185064486087 -0.000000153562 -954.185064565014 -0.000000078927 -954.185064593892 -0.000000028878 -954.185064594999 -0.000000001106 -954.185064595011 -0.000000000012 -954.185064595023 -0.000000000012 -954.185064595 17 9.511065419419e+02 -5.043640420450e+03 1.735065020423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38032931e+00 1.28052197e+00 -1.14944595e+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 8 8 8 8 8 8 8 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 -0.016463920 -0.010582154 0.010806057 0.017457565 -0.001363826 -0.006802046 0.011837783 0.014729864 -0.012360344 0.003903957 0.007131404 -0.013738798 -0.060290758 0.024620877 0.024665972 -0.010765436 -0.052664312 0.043679887 -0.028466279 -0.037882994 0.050974069 0.001769882 -0.001997654 0.000505938 -0.003394750 0.001783689 0.007563298 0.011399538 0.001252190 0.012043624 0.002340198 -0.003325794 0.002713456 -0.001444731 0.013381984 0.002039057 0.045534231 -0.017392374 -0.019071830 0.010097361 0.034700028 -0.030813422 0.017742571 0.028886027 -0.040293814 0.010566757 0.013494345 -0.014567889 0.009923314 -0.004760014 -0.017954972 -0.008633399 -0.003478722 -0.018995700 -0.001408962 -0.004250512 -0.003101446 -0.001705766 0.008243255 0.004938485 -0.003040840 -0.000660089 0.000972248 -0.008689054 -0.002706657 0.001710161 0.004491381 0.002915293 -0.001523822 0.003856078 0.001904300 -0.002745125 0.004935592 -0.003905651 0.003424447 -0.002790072 -0.001633271 0.002814140 -0.001965764 0.001611047 0.001147933 -0.002543117 0.000970806 0.000391476 0.000204192 -0.002666239 0.001559050 -0.001340164 -0.002352037 0.000607846 -0.001746407 0.000197156 0.003205688 -0.001999218 -0.001648168 0.001571338 0.001211885 0.000080035 0.003600059 -0.000583650 -0.002631836 0.001034979 0.060290758 0.016046531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.210521107611 -954.210614370069 -0.000093262459 -954.210614326516 0.000000043553 -954.210614793889 -0.000000467372 -954.210615177237 -0.000000383349 -954.210615207940 -0.000000030702 -954.210615208937 -0.000000000998 -954.210615209017 -0.000000000080 -954.210615209040 -0.000000000022 -954.210615209 9 9.500217092631e+02 -5.029537216697e+03 1.728725476452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.822557 -18.805217 -18.801028 -18.787580 -18.775880 -18.766524 -18.756355 -10.046438 -10.036435 -10.027076 -10.014034 -9.988579 -9.972104 -9.955535 -9.928058 -9.920715 -9.912229 -9.903015 -1.025498 -1.014823 -1.001924 -0.972114 -0.945508 -0.929001 -0.923940 -0.751479 -0.729001 -0.700409 -0.690897 -0.677841 -0.629070 -0.578366 -0.571681 -0.541561 -0.510166 -0.503794 -0.480276 -0.454233 -0.452819 -0.443233 -0.432675 -0.425738 -0.423451 -0.418742 -0.413151 -0.405587 -0.398620 -0.387508 -0.381824 -0.374117 -0.371730 -0.366819 -0.361205 -0.356855 -0.353575 -0.343391 -0.337516 -0.325905 -0.322135 -0.316932 -0.296307 -0.294731 -0.275631 -0.265745 -0.255632 -0.244277 -0.237649 -0.230388 -0.224807 -0.062744 -0.051607 -0.039515 0.023192 0.039932 0.051903 0.065568 0.077553 0.087902 0.093609 0.097030 0.109771 0.112249 0.118680 0.125239 0.127705 0.132547 0.135723 0.138478 0.143782 0.153794 0.158019 0.159889 0.162869 0.168310 0.172566 0.180312 0.181610 0.185005 0.193363 0.201692 0.213412 0.226651 0.228756 0.239353 0.245513 0.247907 0.250058 0.255218 0.261649 0.263079 0.268118 0.272131 0.292027 0.294753 0.299760 0.317466 0.329588 0.335354 0.342257 0.358851 0.369971 0.376513 0.380930 0.381730 0.389370 0.392332 0.417760 0.429139 0.439075 0.452773 0.467814 0.473792 0.489830 0.501298 0.507886 0.516962 0.537433 0.550509 0.581305 0.583687 0.611888 0.632777 0.644524 0.651246 0.683978 0.700037 0.713618 0.721569 0.767086 0.786261 0.805513 0.812258 0.830630 0.836174 0.851221 0.854318 0.864610 0.875002 0.892708 0.904936 0.907952 0.919277 0.936782 0.959637 0.986228 0.994375 1.016316 1.033513 1.040627 1.050644 1.056954 1.067983 1.079341 1.082005 1.092387 1.107877 1.136673 1.146759 1.159048 1.184969 1.193924 1.210928 1.257595 1.282161 1.303015 1.342236 1.430267 1.624369 1.631921 1.632838 1.688119 1.715997 1.728956 1.827118 22.351163 22.361763 22.367522 22.416852 22.504414 22.548752 22.591301 22.601078 22.609550 22.618814 22.641780 41.491217 41.502391 41.504394 41.510626 41.516294 41.520599 41.545848 29.115301 29.115433 29.116024 29.116546 29.117075 29.117216 29.117262 15.957957 15.958323 15.958635 15.960140 15.958922 15.957788 15.957060 15.954666 15.954889 15.954843 15.954944 2.452428 2.429893 2.483520 2.494777 2.821546 2.800635 2.846103 1.711671 1.625142 1.577893 1.516409 1.552224 1.708930 1.722791 1.792717 1.572372 1.596490 1.878841 1.273063 1.344366 1.654113 1.661819 1.510066 1.661162 1.438925 1.575042 1.705779 1.631661 1.834481 1.222823 1.393060 1.452674 1.421032 1.521003 1.563536 1.526830 1.497338 1.557360 1.651937 1.654320 2.133735 1.977846 2.229791 2.152592 2.323674 2.420094 2.375156 2.439657 2.404738 2.444004 2.429772 2.257627 2.263057 2.271977 2.110670 2.324043 2.014907 1.979186 1.786460 1.356336 1.712120 1.517796 1.413282 1.460112 1.198098 1.583534 1.537875 1.436468 1.234949 1.252060 1.548148 1.610223 1.539067 1.444593 1.176615 1.255668 1.336236 1.482128 1.464801 1.550123 1.816784 1.670291 1.982254 1.977544 1.840815 1.342930 1.290910 1.389772 1.334953 1.379068 1.334912 1.308320 1.811616 1.739599 1.714624 1.655556 1.653151 1.966113 1.926135 1.791327 2.395688 1.753186 2.564310 1.978519 2.198552 2.237998 2.267595 2.223467 1.777045 2.265349 1.663136 2.077725 2.374993 2.787853 3.054350 3.010173 2.043592 2.361682 1.784380 1.872816 2.434560 1.843510 2.803691 2.683818 2.570237 2.301430 2.480178 2.529857 2.551458 2.550982 2.699933 2.758033 2.633855 2.750071 2.855955 2.791313 2.840612 2.849810 2.985200 2.996527 2.786650 2.963579 2.831244 2.864095 2.797666 2.869505 2.813001 2.879241 2.881338 2.781722 2.736351 2.641882 2.720186 2.718431 2.849988 2.683802 2.683726 2.754038 2.893838 2.696758 2.663478 2.694424 2.692583 3.062699 2.888019 2.860573 3.093152 3.106672 3.312359 5.098040 5.175245 5.115072 5.147896 5.128606 5.217415 5.117257 57.405689 57.404986 57.405764 57.411075 57.408768 57.403227 57.385816 57.387156 57.386964 57.384534 57.379461 105.849801 105.847031 105.845649 105.849414 105.844259 105.845263 105.846525 9.500217092631D+02 PT6834.800S 2018-03-27T09:54:41.000+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 O O O O O O O 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 -0.239731 -0.265344 -0.264069 -0.261490 -0.219330 -0.213283 -0.209234 -0.104418 -0.020351 -0.527886 -0.043410 -0.367988 0.306513 0.322918 0.296933 -0.779680 -0.778799 -0.776055 0.286304 0.267606 0.240453 0.272790 0.288550 0.265359 0.257483 0.261389 0.249908 0.250820 0.246125 0.251241 0.256277 0.245704 0.256348 0.248346 0.00000 -18.76652 -18.75636 -10.04644 -10.03644 -10.02708 -10.01403 -9.98858 -9.97210 -9.95554 -9.92806 -9.92072 -9.91223 -9.90302 -1.02550 -1.01482 -1.00192 -0.97211 -0.94551 -0.92900 -0.92394 -0.75148 -0.72900 -0.70041 -0.69090 -0.67784 -0.62907 -0.57837 -0.57168 -0.54156 -0.51017 -0.50379 -0.48028 -0.45423 -0.45282 -0.44323 -0.43267 -0.42574 -0.42345 -0.41874 -0.41315 -0.40559 -0.39862 -0.38751 -0.38182 -0.37412 -0.37173 -0.36682 -0.36121 -0.35686 -0.35358 -0.34339 -0.33752 -0.32590 -0.32214 -0.31693 -0.29631 -0.29473 -0.27563 -0.26575 -0.25563 -0.24428 -0.23765 -0.23039 -0.22481 -0.06274 -0.05161 -0.03951 0.02319 0.03993 0.05190 0.06557 0.07755 0.08790 0.09361 0.09703 0.10977 0.11225 0.11868 0.12524 0.12771 0.13255 0.13572 0.13848 0.14378 0.15379 0.15802 0.15989 0.16287 0.16831 0.17257 0.18031 0.18161 0.18501 0.19336 0.20169 0.21341 0.22665 0.22876 0.23935 0.24551 0.24791 0.25006 0.25522 0.26165 0.26308 0.26812 0.27213 0.29203 0.29475 0.29976 0.31747 0.32959 0.33535 0.34226 0.35885 0.36997 0.37651 0.38093 0.38173 0.38937 0.39233 0.41776 0.42914 0.43907 0.45277 0.46781 0.47379 0.48983 0.50130 0.50789 0.51696 0.53743 0.55051 0.58131 0.58369 0.61189 0.63278 0.64452 0.65125 0.68398 0.70004 0.71362 0.72157 0.76709 0.78626 0.80551 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85927 0.95098 0.91691 1.11381 1.04121 1.24906 0.30758 0.26504 0.40492 1.13245 0.85920 0.95671 0.89968 1.16157 1.07511 1.16797 0.38025 0.25511 0.37188 1.13245 0.85923 0.95395 0.89727 1.12470 1.11518 1.16783 0.33643 0.29659 0.38339 1.13242 0.85929 0.95187 0.89449 1.12063 1.12307 1.16991 0.32155 0.30252 0.38288 1.13253 0.85917 0.97442 0.86186 1.07365 1.20655 1.09833 0.23017 0.41189 0.40162 1.13255 0.85916 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0.20790 0.19737 0.17200 0.51324 0.22395 0.51228 0.22260 0.50933 0.25389 0.50477 0.22551 0.51020 0.20185 0.50453 0.25380 0.50893 0.22402 0.50593 0.23791 0.50197 0.24726 0.50240 0.24737 0.50514 0.24873 0.50187 0.24667 0.50409 0.24818 0.50524 0.25149 0.50461 0.24863 0.50143 0.24180 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 O O O O O O O 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 -0.241196 -0.259944 -0.267030 -0.258619 -0.250192 -0.243173 -0.246969 -0.067074 -0.026145 -0.518472 -0.013920 -0.349523 0.300441 0.325383 0.304356 -0.760145 -0.756262 -0.751879 0.262810 0.265117 0.236775 0.269719 0.287945 0.241676 0.267044 0.256164 0.250768 0.250229 0.246135 0.251455 0.247728 0.243261 0.246760 0.256775 0.00000 1.52117475e+00 1.12275948e+00 -4.71732319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8664 2.8538 -1.1990 4.9529 -100.4154 -115.4060 -96.8590 6.7671 4.0208 6.9254 3.8114 -11.1792 7.3678 6.7671 4.0208 6.9254 37.3611 65.2005 -14.0759 19.5277 2.7747 -64.3887 12.5259 2.1025 -28.7130 -13.8574 -3547.9477 -3159.9873 -629.7028 -89.8240 85.6307 180.1892 28.5219 -47.6709 -19.2752 -991.0606 -718.4161 -564.3432 85.5335 -64.5198 -30.4475 0 -954.2106152 9.949E-9 2.825E-5 2.8337082,-8.3114683,5.4777601,5.0311465,2.9893673,5.1488897 C01 [X(C11H16O7)] 1.5211747 1.1227595 -0.4717323 @ -0.000000808 -0.000028703 0.000024436 -0.000027591 -0.000059920 0.000087250 0.000044587 0.000009189 -0.000015046 0.000073278 0.000065654 -0.000015760 0.000021831 -0.000029946 -0.000001268 -0.000027738 -0.000024020 -0.000015174 -0.000004448 0.000008844 -0.000000761 0.000069470 0.000028948 -0.000070896 0.000024429 0.000018966 0.000043835 0.000018265 -0.000001542 0.000002625 -0.000075034 0.000007209 -0.000018312 -0.000065116 -0.000023590 -0.000028481 -0.000032018 0.000071218 -0.000044332 0.000011758 0.000016088 0.000022285 -0.000044345 -0.000079014 0.000026940 0.000014158 -0.000018190 -0.000026722 0.000025837 0.000021228 -0.000014237 -0.000049493 0.000016890 0.000004451 -0.000000615 -0.000006450 0.000017225 0.000001335 0.000002971 -0.000007496 -0.000005179 -0.000007170 -0.000004179 0.000001096 0.000005959 0.000002344 0.000003691 0.000000716 -0.000003592 0.000003059 0.000004392 0.000002898 0.000003124 -0.000004545 0.000004346 -0.000006939 -0.000004682 0.000001050 0.000013659 -0.000003936 0.000019369 -0.000011693 0.000018561 0.000015356 -0.000004590 -0.000002965 0.000008979 -0.000007425 -0.000011653 -0.000006816 -0.000008060 -0.000006424 -0.000010370 0.000011635 0.000011198 0.000004218 0.000000028 -0.000007557 -0.000003415 0.000029854 0.000012276 -0.000000752 244.11349999999987 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000283455 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.11349999999987 0 1 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20942.inp" -scrdir="/scratch/" chk=000283455-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 000283455 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000247 0.000058 0.143279 0.029626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.5794250320 212 496 212 69 69 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 34 34 34 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 0 244.11349999999987 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477491 0.000000 2.408652 3.280687 0.000000 2.881860 4.805915 5.073492 0.000000 4.567326 2.329895 5.262961 4.393239 0.000000 3.505780 5.590010 2.344164 6.101310 7.450051 0.000000 3.624943 6.226959 6.018176 2.341451 6.087534 6.473275 0.000000 2.436287 1.493873 3.109580 3.857006 2.734722 5.134603 4.896257 0.000000 1.491590 2.522046 3.080350 2.444586 3.109133 4.778530 3.832814 1.559907 0.000000 2.376171 2.452174 2.443897 4.699108 4.238384 4.163979 5.231518 1.542225 2.465591 0.000000 1.441197 3.272182 1.498080 4.289144 4.993693 2.796551 4.815168 2.431591 2.381138 1.534493 0.000000 2.450537 3.665080 4.535395 1.481346 3.333385 5.951296 2.787770 2.573928 1.527461 3.573356 3.602673 0.000000 4.415179 1.401843 4.521489 4.956909 1.253776 6.822752 6.645629 2.449151 3.135547 3.743451 4.525098 3.882092 0.000000 3.262721 4.663997 1.412649 5.870583 6.599423 1.248278 6.653638 4.488470 4.244260 3.696898 2.480960 5.600805 5.858284 0.000000 3.393644 5.942549 5.739227 1.407823 5.682995 6.300439 1.249116 4.796605 3.460721 5.334765 4.771645 2.464422 6.241611 6.346108 0.000000 5.633731 2.404285 5.214623 6.289844 2.468629 7.539870 8.101193 3.783354 4.478537 4.837258 5.570410 5.334891 1.510860 6.436053 7.618657 0.000000 4.454578 5.154160 2.395225 6.791599 7.072198 2.469312 7.889169 5.375950 5.163929 4.799322 3.790374 6.588729 6.194236 1.511757 7.420332 6.440335 0.000000 4.362185 7.044806 6.501582 2.390152 6.759098 6.751097 2.469482 6.042546 4.571864 6.552553 5.753528 3.770790 7.290668 6.867966 1.511394 8.556671 7.799671 0.000000 3.222192 2.106444 4.181119 4.051951 2.530772 6.114137 4.877515 1.104070 2.220072 2.224090 3.336453 2.594805 2.611706 5.547710 4.934387 4.028029 6.473063 6.304053 0.000000 2.116954 2.512720 3.127986 2.665962 2.955988 4.928394 4.531548 2.202930 1.105209 3.194621 2.946111 2.177515 2.876485 4.210065 3.883048 4.014465 4.837087 4.721725 2.952027 0.000000 2.843984 3.326211 3.364439 4.936119 4.789724 4.675521 4.990723 2.179796 3.039361 1.103192 2.160351 3.759238 4.488549 4.459565 5.350741 5.672718 5.698208 6.672371 2.391697 3.968977 0.000000 3.312140 2.476753 2.541731 5.703538 4.586881 4.349294 6.331267 2.201042 3.351315 1.100016 2.205551 4.563352 3.837861 3.742331 6.407311 4.644969 4.639767 7.587207 2.836684 3.870005 1.795707 0.000000 2.060002 4.331589 2.120017 4.842897 6.037281 2.338846 4.906169 3.406760 3.301299 2.263017 1.100338 4.300751 5.605103 2.532682 5.031838 6.647196 4.017275 5.943675 4.179226 3.929940 2.467384 2.827733 0.000000 2.696012 4.186352 4.891097 2.116587 4.017080 6.107950 2.280960 2.847904 2.189628 3.535106 3.687360 1.104915 4.556659 5.928424 2.494217 6.056537 7.085175 3.983206 2.634253 3.104638 3.386593 4.588219 4.180487 0.000000 3.409545 3.641174 5.229759 2.087416 2.616756 6.873808 3.573746 2.839490 2.159977 4.140042 4.434024 1.102175 3.460964 6.393092 3.203750 4.890357 7.248230 4.406264 2.592315 2.512084 4.361590 5.010944 5.238088 1.821331 0.000000 5.642626 2.436061 4.755753 6.755361 3.342351 7.042802 8.493968 3.929079 4.714878 4.670218 5.337005 5.809315 2.167968 5.886603 8.034215 1.099127 5.753429 8.951432 4.371907 4.255916 5.588582 4.271428 6.367588 6.491709 5.546551 0.000000 6.484696 3.119045 6.133809 7.033781 2.824521 8.475140 8.746854 4.402815 5.272574 5.451025 6.379705 5.977653 2.146207 7.394082 8.346472 1.104223 7.434251 9.360637 4.408573 4.935820 6.162219 5.194729 7.433847 6.604175 5.413378 1.800462 0.000000 6.015105 3.171432 5.680856 6.338247 2.783581 7.934229 8.351696 4.459003 4.828821 5.605471 6.133542 5.595322 2.146437 6.804202 7.721813 1.103430 6.668283 8.505571 4.754536 4.152311 6.485574 5.514069 7.226870 6.450606 5.086253 1.803333 1.776444 0.000000 5.307596 6.229126 3.331328 7.659683 8.168988 2.642653 8.610770 6.397327 6.157785 5.695039 4.613119 7.541658 7.289940 2.150140 8.169629 7.502714 1.099687 8.443852 7.486667 5.867995 6.511803 5.508679 4.626346 7.986484 8.256711 6.773419 8.484598 7.718002 0.000000 4.447102 5.163002 2.771211 6.400676 6.815136 3.085677 7.735901 5.451196 5.007653 5.167909 4.120085 6.364901 6.015146 2.147327 7.106324 6.228788 1.105060 7.344674 6.552166 4.477094 6.126217 5.145434 4.499280 7.000881 6.963197 5.642767 7.283873 6.280284 1.795340 0.000000 4.856207 4.791559 2.552159 7.232888 6.827808 3.250301 8.430759 5.265543 5.339361 4.713473 4.029356 6.839585 5.815599 2.162114 7.991292 5.866448 1.102161 8.501508 6.334040 4.995223 5.670558 4.325691 4.399288 7.350314 7.384971 5.054450 6.799032 6.162042 1.809460 1.779331 0.000000 5.194892 7.997422 7.381531 3.316910 7.686364 7.433164 2.650975 6.901642 5.496612 7.322705 6.532658 4.590404 8.267159 7.686193 2.149339 9.575794 8.687538 1.099842 7.082928 5.751395 7.313832 8.384540 6.591199 4.596537 5.218719 9.982389 10.346689 9.554243 9.270801 8.282078 9.429247 0.000000 4.898599 7.174235 6.939595 2.522853 6.610486 7.398173 3.270699 6.334274 4.836262 7.050912 6.328836 3.990258 7.223002 7.366590 2.164066 8.406526 8.146782 1.101563 6.573841 4.783803 7.272703 8.050928 6.666334 4.414903 4.390160 8.882841 9.199037 8.225003 8.837896 7.568221 8.802478 1.810222 0.000000 4.091176 7.011439 5.993949 2.804067 7.036732 5.984433 3.051153 6.077562 4.570089 6.421151 5.403601 4.125137 7.392885 6.164319 2.143120 8.582175 7.040457 1.105203 6.518805 4.626717 6.635961 7.400956 5.516352 4.412745 4.889912 8.853752 9.469789 8.524432 7.598716 6.571818 7.828482 1.792773 1.782160 0.000000 C11H16O7 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 0 244.11349999999987 AuxInfo=1/0/N:18,16,17,10,12,15,13,14,8,9,11,7,5,6,4,2,3,1/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:34OOOOO1O1O1CCCCCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s1s3s10;s4s9;s2s5;s3s6;s4s7;s13;s14;s15;s8;s9;s10;s10;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3724568 0.3087522 0.1956305 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= 9870 NPrTT= 50512 LenC2= 8731 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.18D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -953.767787007783 -953.884912380354 -0.117125372571 -953.929403901559 -0.044491521205 -953.430365365235 0.499038536324 -954.181463714016 -0.751098348780 -954.208607715686 -0.027144001670 -954.210414964188 -0.001807248503 -954.210664037650 -0.000249073462 -954.210705043231 -0.000041005581 -954.210715465132 -0.000010421901 -954.210563191503 0.000152273629 -954.210562716346 0.000000475157 -954.210563497072 -0.000000780726 -954.210563552640 -0.000000055568 -954.210563578416 -0.000000025776 -954.210563578959 -0.000000000543 -954.210563579076 -0.000000000116 -954.210563579140 -0.000000000065 -954.210563579 18 9.500218359997e+02 -5.029537512777e+03 1.728725688166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.87D-15 1.00D-09 XBig12= 1.66D+02 4.19D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.87D-15 1.00D-09 XBig12= 1.07D+02 2.75D+00. 102 vectors produced by pass 2 Test12= 9.87D-15 1.00D-09 XBig12= 3.23D-01 4.96D-02. 102 vectors produced by pass 3 Test12= 9.87D-15 1.00D-09 XBig12= 1.32D-04 1.06D-03. 72 vectors produced by pass 4 Test12= 9.87D-15 1.00D-09 XBig12= 1.44D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 9.87D-15 1.00D-09 XBig12= 6.62D-13 7.70D-08. 2 vectors produced by pass 6 Test12= 9.87D-15 1.00D-09 XBig12= 2.50D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.841 6.430 150.010 -7.893 -3.801 120.426 226.871 8.741 245.063 -21.417 -22.679 210.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.500S 2018-03-27T10:04:07.000+02:00 -18.82256 -18.80524 -18.80101 -18.78757 -18.77588 -18.76653 -18.75634 -10.04644 -10.03645 -10.02705 -10.01404 -9.98858 -9.97208 -9.95553 -9.92807 -9.92072 -9.91223 -9.90301 -1.02550 -1.01483 -1.00191 -0.97211 -0.94551 -0.92900 -0.92394 -0.75148 -0.72900 -0.70041 -0.69090 -0.67784 -0.62907 -0.57837 -0.57168 -0.54156 -0.51017 -0.50379 -0.48027 -0.45423 -0.45282 -0.44324 -0.43267 -0.42574 -0.42345 -0.41874 -0.41315 -0.40558 -0.39862 -0.38751 -0.38182 -0.37412 -0.37173 -0.36682 -0.36121 -0.35685 -0.35357 -0.34339 -0.33752 -0.32590 -0.32214 -0.31693 -0.29630 -0.29473 -0.27564 -0.26575 -0.25562 -0.24427 -0.23765 -0.23039 -0.22479 -0.06275 -0.05162 -0.03951 0.02319 0.03994 0.05189 0.06557 0.07756 0.08790 0.09361 0.09702 0.10976 0.11224 0.11867 0.12524 0.12770 0.13254 0.13572 0.13847 0.14378 0.15377 0.15802 0.15990 0.16285 0.16830 0.17256 0.18030 0.18162 0.18499 0.19336 0.20168 0.21341 0.22662 0.22876 0.23931 0.24551 0.24790 0.25005 0.25523 0.26165 0.26309 0.26810 0.27215 0.29201 0.29472 0.29975 0.31746 0.32960 0.33539 0.34225 0.35883 0.36996 0.37651 0.38093 0.38174 0.38941 0.39232 0.41770 0.42912 0.43906 0.45278 0.46780 0.47381 0.48982 0.50130 0.50788 0.51694 0.53744 0.55051 0.58130 0.58368 0.61188 0.63276 0.64452 0.65125 0.68399 0.70006 0.71366 0.72157 0.76708 0.78628 0.80552 0.81223 0.83061 0.83617 0.85123 0.85433 0.86460 0.87499 0.89274 0.90492 0.90795 0.91929 0.93680 0.95964 0.98623 0.99437 1.01630 1.03350 1.04064 1.05064 1.05696 1.06798 1.07934 1.08200 1.09238 1.10787 1.13665 1.14674 1.15904 1.18498 1.19392 1.21096 1.25758 1.28214 1.30302 1.34221 1.43027 1.62434 1.63192 1.63283 1.68813 1.71600 1.72897 1.82710 22.35116 22.36176 22.36753 22.41686 22.50441 22.54875 22.59130 22.60107 22.60955 22.61883 22.64178 41.49121 41.50240 41.50440 41.51063 41.51629 41.52062 41.54585 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 O O O O O O O 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 -0.241224 -0.259908 -0.266996 -0.258669 -0.250188 -0.243108 -0.247052 -0.067063 -0.025849 -0.518737 -0.013920 -0.349835 0.300428 0.325290 0.304644 -0.760249 -0.756250 -0.751874 0.262764 0.265038 0.236888 0.269754 0.287971 0.241730 0.267054 0.256198 0.250801 0.250260 0.246134 0.251465 0.247731 0.243255 0.246761 0.256755 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 O O O O O O O C C C C C C C C C C C -0.241224 -0.259908 -0.266996 -0.258669 -0.250188 -0.243108 -0.247052 0.195701 0.239189 -0.012095 0.274050 0.158949 0.300428 0.325290 0.304644 -0.002990 -0.010919 -0.005103 0.00000 1.66329486e+00 8.62806411e-01 -5.35466265e-01 1.49841405e+02 6.42994578e+00 1.50009626e+02 -7.89324744e+00 -3.80128012e+00 1.20426111e+02 -12.3342 -6.8521 -5.3024 -0.0004 0.0004 0.0006 3.7625 13.4789 27.4356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1312 12.9799 27.4026 31.8987 40.8600 46.4517 57.9776 67.3492 73.8637 78.6577 87.9133 116.9799 148.8118 184.9073 197.1115 255.0865 272.8588 299.3782 306.6510 359.1531 395.7078 406.1141 462.3583 470.1705 514.9858 559.1008 561.6174 576.5044 595.9044 605.3385 626.1961 686.2007 717.7780 780.5064 791.8233 805.9338 817.3144 874.3943 889.7036 945.1300 960.5477 987.0479 994.8154 998.8709 1005.0393 1024.3841 1029.3947 1042.1679 1043.9550 1047.3536 1056.9865 1087.2667 1114.4349 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