Gaussian 09 GINC-KIMIK2027 CBGUSER 000138504 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10461.inp" -scrdir="/scratch/" chk=000138504.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138504 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 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 25 3 4 8 5 11 12 6 13 14 7 15 16 7 17 18 21 22 9 19 20 10 23 24 26 27 28 1.4307 0.9724 1.5365 1.5374 1.5298 1.5298 1.0951 1.097 1.5293 1.0974 1.097 1.5252 1.097 1.096 1.5251 1.0959 1.0969 1.097 1.0958 1.524 1.0977 1.0971 1.5203 1.0938 1.0956 1.0949 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 21 2 2 2 9 9 19 8 8 8 10 10 23 9 9 9 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 3 4 8 4 8 8 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 21 22 21 22 22 9 19 20 19 20 20 10 23 24 23 24 24 26 27 28 27 28 28 107.9836 107.9545 109.0195 107.7524 110.8653 110.4271 110.717 112.3013 111.407 110.206 105.7735 109.1301 107.831 112.2508 109.8752 110.171 108.9332 108.2326 107.2321 111.6391 109.7735 109.5345 109.4529 109.5621 106.7553 111.6081 109.5126 109.7268 109.5823 109.5178 106.772 111.6334 109.4013 109.6679 109.4139 109.6783 106.9297 111.1663 109.6246 110.3604 108.5625 109.8639 107.1608 111.1594 111.4433 111.0569 106.7189 108.6524 107.6289 111.0676 111.0183 110.2988 108.3023 108.0313 108.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 25 25 25 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 9 19 20 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 -179.1542 -58.6418 61.5731 66.2188 -52.2304 -171.8842 -53.1303 -171.5794 68.7667 -176.2194 65.3314 -54.3224 -65.4865 173.1359 55.206 53.221 -68.1567 173.9135 176.1426 54.7649 -63.1649 59.2462 -60.7858 -178.5899 -58.4399 -178.4719 63.724 178.3846 58.3527 -59.4515 54.1928 -67.3644 175.7244 175.9144 54.3571 -62.554 -68.3148 170.1279 53.2168 -54.3678 -175.8896 67.2189 67.5482 -53.9735 -170.865 -176.1729 62.3053 -54.5862 -54.5827 66.6678 -176.3488 67.1599 -171.5895 -54.6061 -176.0984 -54.8478 62.1356 54.6841 -66.5591 176.4442 176.1655 54.9222 -62.0745 -67.0235 171.7333 54.7365 -178.9465 62.1432 -57.8484 -58.2866 -177.1968 62.8116 58.6021 -60.3081 179.7003 -59.9612 60.6043 -179.7075 61.7458 -177.6887 -58.0006 177.54 -61.8944 57.7937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4515 LenP2D= 15847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.52D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00392 0.00465 0.00510 0.00552 0.00635 0.01281 0.01893 0.02048 0.03406 0.03658 0.03666 0.03889 0.03952 0.04262 0.04806 0.04861 0.04890 0.04904 0.05053 0.05516 0.05548 0.05584 0.05887 0.06229 0.06572 0.07943 0.08009 0.08087 0.08130 0.08222 0.08347 0.08427 0.08568 0.08730 0.08972 0.12017 0.12143 0.12218 0.12698 0.14006 0.15623 0.15848 0.15921 0.16008 0.16295 0.17265 0.20637 0.21418 0.24109 0.27271 0.27974 0.28154 0.28831 0.29423 0.29625 0.29913 0.30683 0.31487 0.33720 0.33969 0.33985 0.34012 0.34021 0.34032 0.34037 0.34092 0.34126 0.34151 0.34204 0.34222 0.34251 0.34296 0.34338 0.34404 0.34799 0.38011 0.52623 RFO step: Lambda=-1.39372340D-07. 1 2 3 0.00123236 0.00000177 0.00000000 0.00000176 0.00000059 0.00000059 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.82259 1.87488 2.92161 2.93713 2.93444 2.92214 2.08782 2.09626 2.92084 2.09679 2.09887 2.92170 2.09104 2.09291 2.92155 2.09275 2.09319 2.09922 2.09226 2.91973 2.10342 2.09716 2.91703 2.09251 2.09216 2.09180 2.09157 2.08925 1.88275 1.82450 1.90861 1.90742 1.93296 1.96539 1.92201 1.96742 1.89943 1.88558 1.91566 1.91847 1.87472 1.96870 1.89260 1.90523 1.90762 1.92780 1.85829 1.94926 1.89430 1.91259 1.90454 1.92761 1.87366 1.93437 1.91593 1.90554 1.93164 1.90192 1.87319 1.92763 1.91240 1.92436 1.90890 1.92416 1.86531 2.01101 1.88665 1.90047 1.89814 1.91142 1.84923 1.96000 1.91663 1.89873 1.90515 1.92146 1.85917 1.94191 1.93764 1.94379 1.87700 1.88035 1.88021 -3.10556 -1.03521 1.06990 1.15320 -0.97628 -3.00665 -0.90053 -3.03001 1.22281 -3.06126 1.09245 -0.93792 -1.08466 3.08318 1.06537 0.91691 -1.19844 3.06694 3.10233 0.98698 -1.03083 1.04078 -1.08607 -3.08748 -0.97870 -3.10555 1.17623 3.13770 1.01085 -0.99056 0.94876 -1.15157 3.09050 3.06905 0.96872 -1.07239 -1.15584 3.02701 0.98590 -0.97080 -3.10993 1.12433 1.13599 -1.00313 -3.05207 -3.10823 1.03584 -1.01310 -0.98085 1.12311 -3.11173 1.11348 -3.06575 -1.01740 -3.11400 -1.01004 1.03831 0.98805 -1.11800 3.11904 3.11802 1.01197 -1.03417 -1.10924 3.06790 1.02176 -2.97284 1.18710 -0.84140 -0.85218 -2.97544 1.27925 1.16123 -0.96202 -2.99052 -1.03494 1.05488 -3.13316 1.09485 -3.09851 -1.00337 3.12977 -1.06359 1.03155 -0.00003 -0.00002 -0.00007 -0.00003 0.00005 0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00007 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00012 -0.00018 -0.00018 -0.00001 0.00026 0.00019 -0.00001 -0.00014 0.00010 -0.00001 0.00000 0.00011 0.00000 0.00003 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00026 -0.00003 -0.00009 0.00030 -0.00002 -0.00008 0.00000 0.00003 0.00001 0.00024 0.00013 0.00008 0.00005 -0.00006 -0.00026 0.00006 0.00016 0.00020 -0.00002 -0.00024 -0.00009 -0.00001 0.00019 0.00041 -0.00009 -0.00010 -0.00038 -0.00002 0.00020 0.00013 -0.00006 0.00014 -0.00015 -0.00027 0.00027 -0.00016 0.00009 -0.00014 0.00016 -0.00024 0.00020 -0.00014 0.00009 -0.00005 0.00004 -0.00015 0.00008 -0.00001 0.00015 -0.00017 -0.00015 0.00009 0.00017 0.00009 0.00003 -0.00033 -0.00028 0.00034 0.00016 0.00031 -0.00007 -0.00007 -0.00018 -0.00019 -0.00029 -0.00025 -0.00009 0.00012 0.00018 0.00009 -0.00002 0.00004 -0.00004 0.00013 0.00019 0.00010 -0.00025 -0.00053 -0.00067 -0.00008 -0.00035 -0.00050 -0.00040 -0.00068 -0.00083 0.00004 0.00021 0.00003 0.00000 0.00017 -0.00002 0.00021 0.00038 0.00019 -0.00029 -0.00068 -0.00040 -0.00010 -0.00049 -0.00020 -0.00031 -0.00070 -0.00042 0.00048 0.00059 0.00091 0.00106 0.00116 0.00149 0.00075 0.00085 0.00118 0.00085 0.00082 0.00061 0.00124 0.00121 0.00099 0.00090 0.00088 0.00066 -0.00092 -0.00084 -0.00065 -0.00104 -0.00095 -0.00077 -0.00131 -0.00122 -0.00104 0.00091 0.00116 0.00068 0.00083 0.00108 0.00060 0.00077 0.00102 0.00054 0.00087 0.00110 0.00103 0.00086 0.00109 0.00102 0.00091 0.00114 0.00107 0.00000 0.00007 -0.00013 -0.00024 0.00003 -0.00005 0.00001 0.00011 0.00010 -0.00001 0.00005 -0.00014 0.00004 0.00006 -0.00017 0.00012 -0.00003 0.00004 0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00009 -0.00006 0.00007 -0.00017 0.00023 0.00003 -0.00019 0.00004 -0.00006 -0.00009 0.00008 0.00002 -0.00002 0.00007 0.00001 -0.00009 0.00009 0.00002 -0.00006 0.00004 -0.00011 0.00005 -0.00009 0.00006 -0.00007 0.00016 0.00014 -0.00003 -0.00002 -0.00012 -0.00005 0.00009 0.00004 0.00014 -0.00020 0.00014 -0.00020 0.00009 -0.00037 0.00026 -0.00011 0.00023 -0.00013 0.00016 -0.00002 -0.00002 -0.00021 0.00003 0.00011 0.00012 0.00003 0.00000 -0.00014 0.00000 0.00005 0.00006 -0.00036 -0.00038 -0.00030 -0.00042 -0.00034 -0.00043 -0.00027 -0.00019 -0.00028 -0.00020 -0.00013 -0.00021 -0.00015 -0.00011 -0.00016 -0.00015 -0.00011 -0.00016 -0.00034 -0.00030 -0.00035 0.00035 0.00010 -0.00017 0.00023 -0.00002 -0.00029 0.00030 0.00005 -0.00022 0.00032 0.00028 0.00011 0.00019 0.00015 -0.00003 0.00027 0.00024 0.00006 0.00038 0.00046 0.00038 0.00028 0.00037 0.00029 0.00031 0.00039 0.00031 -0.00008 0.00021 0.00029 -0.00004 0.00024 0.00032 0.00015 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-0.00029 -0.00015 -0.00032 -0.00007 0.00007 -0.00010 -0.00040 -0.00063 -0.00083 -0.00022 -0.00046 -0.00066 -0.00074 -0.00098 -0.00118 0.00039 0.00031 -0.00015 0.00023 0.00015 -0.00031 0.00051 0.00043 -0.00003 0.00003 -0.00039 -0.00029 0.00009 -0.00034 -0.00023 -0.00003 -0.00046 -0.00036 0.00086 0.00105 0.00130 0.00134 0.00153 0.00178 0.00105 0.00124 0.00149 0.00077 0.00103 0.00089 0.00119 0.00145 0.00131 0.00105 0.00131 0.00117 -0.00115 -0.00135 -0.00125 -0.00130 -0.00151 -0.00140 -0.00156 -0.00176 -0.00166 0.00114 0.00138 0.00089 0.00132 0.00157 0.00108 0.00151 0.00175 0.00127 0.00277 0.00302 0.00294 0.00274 0.00299 0.00291 0.00301 0.00327 0.00318 2.82248 1.87477 2.92130 2.93689 2.93473 2.92228 2.08782 2.09623 2.92105 2.09676 2.09891 2.92166 2.09108 2.09300 2.92143 2.09285 2.09317 2.09927 2.09228 2.91994 2.10342 2.09706 2.91731 2.09248 2.09204 2.09185 2.09159 2.08935 1.88292 1.82470 1.90852 1.90770 1.93294 1.96495 1.92211 1.96752 1.89955 1.88565 1.91544 1.91836 1.87479 1.96890 1.89293 1.90523 1.90753 1.92736 1.85831 1.94936 1.89449 1.91244 1.90474 1.92739 1.87355 1.93478 1.91573 1.90560 1.93137 1.90204 1.87305 1.92787 1.91240 1.92424 1.90899 1.92400 1.86525 2.01072 1.88691 1.90051 1.89820 1.91115 1.84948 1.96014 1.91669 1.89856 1.90485 1.92129 1.85962 1.94210 1.93795 1.94359 1.87693 1.88023 1.88009 -3.10621 -1.03583 1.06952 1.15290 -0.97644 -3.00698 -0.90082 -3.03016 1.22249 -3.06133 1.09252 -0.93802 -1.08505 3.08255 1.06453 0.91669 -1.19890 3.06628 3.10159 0.98600 -1.03201 1.04117 -1.08576 -3.08762 -0.97847 -3.10540 1.17592 3.13821 1.01128 -0.99058 0.94879 -1.15197 3.09022 3.06914 0.96838 -1.07262 -1.15588 3.02655 0.98555 -0.96994 -3.10888 1.12563 1.13733 -1.00161 -3.05029 -3.10717 1.03708 -1.01160 -0.98008 1.12414 -3.11084 1.11467 -3.06430 -1.01609 -3.11295 -1.00873 1.03948 0.98689 -1.11936 3.11780 3.11671 1.01046 -1.03557 -1.11080 3.06613 1.02010 -2.97170 1.18848 -0.84051 -0.85086 -2.97387 1.28033 1.16274 -0.96027 -2.98926 -1.03217 1.05790 -3.13022 1.09759 -3.09552 -1.00046 3.13279 -1.06032 1.03474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000016 0.007467 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.593309e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 25 3 4 8 5 11 12 6 13 14 7 15 16 7 17 18 21 22 9 19 20 10 23 24 26 27 28 1.4937 0.9921 1.546 1.5543 1.5528 1.5463 1.1048 1.1093 1.5456 1.1096 1.1107 1.5461 1.1065 1.1075 1.546 1.1074 1.1077 1.1109 1.1072 1.5451 1.1131 1.1098 1.5436 1.1073 1.1071 1.1069 1.1068 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 21 2 2 2 9 9 19 8 8 8 10 10 23 9 9 9 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 3 4 8 4 8 8 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 21 22 21 22 22 9 19 20 19 20 20 10 23 24 23 24 24 26 27 28 27 28 28 107.8737 104.5362 109.3554 109.2873 110.7506 112.6085 110.1229 112.7247 108.8295 108.036 109.7595 109.9204 107.4138 112.7983 108.4383 109.1617 109.2987 110.4547 106.4722 111.6845 108.5353 109.5836 109.1219 110.4438 107.3527 110.8313 109.775 109.1792 110.6746 108.9723 107.3261 110.4453 109.5727 110.2577 109.3721 110.2461 106.8742 115.2222 108.0973 108.8889 108.7552 109.5164 105.953 112.2996 109.8145 108.7895 109.1573 110.0917 106.5224 111.2635 111.0183 111.3712 107.5439 107.7363 107.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 25 25 25 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 8 8 8 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 9 19 20 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 -177.9353 -59.3133 61.301 66.0734 -55.9366 -172.2684 -51.5966 -173.6066 70.0617 -175.3971 62.5929 -53.7389 -62.1462 176.6532 61.041 52.5353 -68.6653 175.7225 177.7504 56.5498 -59.0624 59.6326 -62.2271 -176.8994 -56.0752 -177.9349 67.3928 179.7771 57.9175 -56.7548 54.3598 -65.9803 177.0729 175.8437 55.5035 -61.4433 -66.2249 173.4349 56.4881 -55.623 -178.1857 64.4191 65.0874 -57.4753 -174.8705 -178.0882 59.3491 -58.0461 -56.1984 64.3495 -178.2888 63.7977 -175.6545 -58.2927 -178.4189 -57.8711 59.4907 56.6108 -64.0569 178.708 178.6492 57.9815 -59.2535 -63.5547 175.7775 58.5425 -170.331 68.0155 -48.2089 -48.8265 -170.4799 73.2956 66.5336 -55.1198 -171.3443 -59.2977 60.4403 -179.5169 62.7302 -177.5318 -57.489 179.3229 -60.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430736 0.000000 2.400619 1.536453 0.000000 2.417465 1.537368 2.531169 0.000000 2.974178 2.546574 1.529839 2.954146 0.000000 2.985777 2.546166 2.954093 1.529339 2.523412 0.000000 3.556598 2.971527 2.527391 2.526418 1.525248 1.525135 0.000000 2.392044 1.529766 2.518240 2.523411 3.890391 3.892977 4.365823 0.000000 2.868373 2.519169 2.965764 3.880419 4.406690 5.064748 5.290582 1.523965 0.000000 4.257608 3.870477 4.373153 5.034181 5.864469 6.370275 6.673181 2.511223 1.520261 0.000000 2.615949 2.188199 1.095111 3.488522 2.109623 3.922159 3.437056 2.824147 2.668820 4.081821 0.000000 3.352532 2.174521 1.097037 2.849276 2.154971 3.397305 2.830137 2.718905 3.249367 4.430164 1.771584 0.000000 3.363794 2.171355 2.839698 1.097355 3.386248 2.152236 2.819892 2.723755 4.159162 5.131780 3.861521 2.720998 0.000000 2.640814 2.174888 3.482478 1.097045 3.935349 2.142950 3.459774 2.795242 4.191786 5.185812 4.325271 3.858022 1.766624 0.000000 2.715146 2.850796 2.163143 3.385085 1.096958 2.820952 2.155020 4.257784 4.613005 6.128041 2.396318 3.059028 4.074989 4.183560 0.000000 3.966894 3.487626 2.159401 3.938754 1.096028 3.467358 2.155721 4.670867 5.008749 6.411402 2.447003 2.438830 4.190761 4.967668 1.760058 0.000000 3.981472 3.487381 3.939406 2.158592 3.467475 1.095910 2.155791 4.674974 5.973587 7.185343 4.956805 4.204266 2.439708 2.482680 3.817674 4.288570 0.000000 2.726119 2.848137 3.382904 2.162055 2.820705 1.096889 2.155699 4.257858 5.278787 6.639568 4.162574 4.082279 3.057395 2.436215 2.676469 3.818056 1.760098 0.000000 2.645975 2.161736 3.470765 2.746150 4.698499 4.192376 4.982834 1.097706 2.143013 2.721897 3.810449 3.740732 3.025888 2.566187 4.950182 5.582127 4.849353 4.439345 0.000000 3.350935 2.170660 2.794859 2.766017 4.189422 4.170213 4.512934 1.097132 2.159261 2.744270 3.237321 2.544932 2.509833 3.154812 4.790183 4.837145 4.809564 4.770225 1.766165 0.000000 4.293820 3.388056 2.819279 2.817567 2.154381 2.154442 1.096985 4.552957 5.550193 6.813165 3.794693 2.681005 2.668462 3.808870 3.056593 2.449302 2.450112 3.057275 5.228791 4.431030 0.000000 4.307094 3.960476 3.472523 3.471783 2.156902 2.156935 1.095803 5.410031 6.276745 7.698705 4.248229 3.823779 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-0.30245 0.22766 -0.18496 -0.15684 -0.07743 -0.08168 -0.05472 0.03316 -0.00116 -0.08888 -0.06804 -0.03677 -0.01439 0.00604 -0.01456 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85949 0.93754 0.92854 1.33621 1.09852 1.03685 0.52231 0.30579 0.29959 1.17441 0.81394 0.74114 0.47316 0.91041 0.90945 0.71072 -0.06763 0.01612 -0.13375 1.17423 0.81415 0.72326 0.63837 0.89431 0.87882 0.91728 0.12104 0.12050 0.24456 1.17426 0.81412 0.72361 0.62691 0.87740 0.89139 0.91297 0.06925 0.18345 0.27275 1.17424 0.81421 0.72214 0.62112 0.86020 0.89869 0.92217 0.06226 0.14887 0.20157 1.17424 0.81422 0.72320 0.61002 0.87217 0.88465 0.92255 0.09493 0.10395 0.19201 1.17426 0.81425 0.72538 0.59863 0.90369 0.86637 0.90738 0.16254 0.05852 0.18730 1.17427 0.81410 0.72559 0.62986 0.87816 0.89366 0.91102 0.05710 0.17110 0.25933 1.17422 0.81424 0.72347 0.59239 0.86225 0.90096 0.92275 0.03919 0.15865 0.18616 1.17422 0.81431 0.72530 0.67583 0.88826 0.91870 0.91550 0.15153 0.22638 0.21719 0.51893 0.25133 0.51804 0.27462 0.51784 0.27366 0.52018 0.27633 0.51625 0.25746 0.52035 0.28560 0.52009 0.28565 0.51695 0.26921 0.51929 0.28022 0.51798 0.27423 0.51948 0.29046 0.52050 0.27241 0.52249 0.25521 0.51666 0.25659 0.49970 0.17689 0.51625 0.27585 0.51638 0.27649 0.51641 0.26488 0.2010 -1.0970 0.9212 1.4465 -65.4688 -61.0896 -65.0111 -0.5385 -1.0067 2.8166 -1.6123 2.7669 -1.1546 -0.5385 -1.0067 2.8166 -17.5356 -3.0235 -1.6093 -1.0252 1.2934 -5.9294 -2.2297 -4.9208 -7.5688 2.1838 -1904.9324 -420.3958 -237.5492 7.1114 -13.4998 -3.4488 9.8582 -4.7966 11.3487 -376.4566 -348.4052 -104.9445 -1.0750 -7.2592 -2.1320 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493652 0.000000 2.404262 1.546050 0.000000 2.487079 1.554262 2.551225 0.000000 2.965444 2.574582 1.546328 2.971421 0.000000 3.025387 2.581957 2.984881 1.545644 2.539782 0.000000 3.594613 3.013376 2.558964 2.545337 1.546095 1.546016 0.000000 2.484859 1.552839 2.578264 2.547098 3.959147 3.940853 4.430550 0.000000 3.043635 2.615964 3.104075 3.962761 4.577240 5.194338 5.444967 1.545056 0.000000 4.382532 3.970742 4.587950 5.103805 6.089564 6.484103 6.860014 2.565141 1.543627 0.000000 2.584068 2.171062 1.104826 3.499362 2.183326 3.969697 3.511499 2.831324 2.764771 4.269208 0.000000 3.369403 2.163975 1.109292 2.852008 2.188729 3.426776 2.858571 2.749795 3.326965 4.639443 1.784581 0.000000 3.437552 2.176645 2.847444 1.109573 3.393978 2.180312 2.823453 2.737293 4.199865 5.199811 3.856218 2.700826 0.000000 2.735260 2.186910 3.507154 1.110672 3.977648 2.196013 3.513501 2.769699 4.225061 5.150684 4.329745 3.855215 1.778658 0.000000 2.647256 2.853581 2.168730 3.370286 1.106529 2.801752 2.176157 4.301206 4.787305 6.323011 2.471095 3.089119 4.062420 4.195221 0.000000 3.952678 3.524012 2.183068 3.977856 1.107520 3.506655 2.193901 4.753909 5.180689 6.677496 2.526182 2.498828 4.223173 5.027446 1.783823 0.000000 4.028288 3.533743 3.996000 2.184869 3.508474 1.107434 2.196709 4.728516 6.098852 7.287755 5.025887 4.266560 2.497927 2.528283 3.814838 4.361207 0.000000 2.711493 2.856949 3.372129 2.177351 2.797904 1.107669 2.174991 4.281033 5.391714 6.710493 4.166152 4.081427 3.091100 2.510863 2.603914 3.811222 1.784368 0.000000 2.727337 2.173492 3.519849 2.744088 4.743649 4.202185 5.019594 1.113080 2.175326 2.713314 3.816076 3.773433 3.036736 2.498683 4.958531 5.647292 4.855590 4.426358 0.000000 3.439871 2.181440 2.875711 2.745750 4.263720 4.184338 4.553941 1.109772 2.182761 2.863868 3.286711 2.601210 2.467351 3.069466 4.842660 4.942661 4.826798 4.768855 1.774700 0.000000 4.328985 3.403488 2.838347 2.816478 2.185209 2.182544 1.110857 4.585985 5.653376 6.976319 3.851417 2.689322 2.640035 3.832560 3.093932 2.516053 2.517066 3.091735 5.241476 4.436732 0.000000 4.365300 4.025990 3.518698 3.508691 2.191264 2.191046 1.107174 5.494900 6.463505 7.909653 4.350698 3.863023 3.830174 4.360178 2.506655 2.535066 2.536765 2.506265 6.042680 5.658777 1.781531 0.000000 3.534067 2.937743 2.845937 4.332599 4.333870 5.424024 5.360005 2.184767 1.107308 2.175029 2.309481 2.879864 4.440295 4.831040 4.668246 4.717465 6.366244 5.715929 3.090701 2.486460 5.466404 6.359028 0.000000 2.615722 2.771351 3.280964 4.222416 4.563001 5.272823 5.559935 2.171370 1.107125 2.186931 2.759331 3.818141 4.711822 4.425272 4.512869 5.204029 6.249850 5.243232 2.584546 3.086136 5.969232 6.485040 1.774582 0.000000 0.992141 2.031009 3.276467 2.641963 3.843893 3.312776 4.220154 2.655504 3.330109 4.425385 3.511298 4.137427 3.633531 2.464380 3.514310 4.878817 4.154326 2.902836 2.471303 3.646548 4.938606 4.965744 4.059414 2.889728 0.000000 5.044471 4.330561 4.873891 5.273586 6.412279 6.721467 7.054100 2.830097 2.201685 1.106931 4.695562 4.674109 5.134636 5.355126 6.814402 6.946740 7.432766 7.110974 3.027606 2.684182 6.997685 8.142380 2.549189 3.114107 5.112354 0.000000 4.457219 4.234352 5.151549 5.205376 6.581735 6.620592 7.225565 2.835276 2.198494 1.106809 4.936882 5.318272 5.396183 5.015167 6.718095 7.296830 7.356774 6.754227 2.527280 3.268043 7.417876 8.259061 3.103095 2.547866 4.252054 1.785760 0.000000 5.054616 4.802726 5.221081 6.064270 6.699626 7.370463 7.632815 3.530141 2.202023 1.105583 4.693503 5.301253 6.199168 6.163208 6.868026 7.184067 8.235212 7.537075 3.751512 3.860258 7.779263 8.651598 2.516362 2.540843 5.161411 1.786965 1.786772 0.000000 2.6977794 0.7084943 0.6618431 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4497 LenP2D= 15744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.065874478897 -428.150684074676 -0.084809595779 -428.384334139563 -0.233650064887 -428.387810704055 -0.003476564492 -428.390896023045 -0.003085318990 -428.390948359441 -0.000052336397 -428.390956744444 -0.000008385002 -428.390955637278 0.000001107166 -428.390955795017 -0.000000157740 -428.390955797888 -0.000000002871 -428.390955816900 -0.000000019012 -428.390955816976 -0.000000000076 -428.390955817001 -0.000000000025 -428.390955816998 0.000000000003 -428.390955817 14 4.267473712852e+02 -2.181377363681e+03 7.339754765066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90908918e-02 -4.31593905e-01 3.62442969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 -0.008813951 0.017144724 -0.029343798 0.001783460 -0.001579683 0.026683276 -0.007662147 0.004850062 -0.009363227 -0.005594059 0.001272821 0.001735370 -0.003966510 0.000755161 0.000611620 -0.003471975 -0.002354977 -0.000237505 -0.004913631 0.001316957 -0.000932144 0.000204614 0.006813949 -0.000766736 0.011435783 -0.000382971 0.004088636 0.006256140 0.000386190 -0.000822348 0.008709537 0.000200548 -0.001361403 0.002867320 -0.002026047 0.006573807 0.001742676 -0.000040530 0.007126298 0.005904764 -0.007608847 -0.001346407 0.001062504 -0.001022687 -0.006393255 -0.001344423 0.007554420 0.001891976 -0.004723350 -0.005886367 0.002612437 0.000238317 -0.000027987 -0.006999255 0.001582692 -0.009162900 -0.001158534 0.000327719 -0.000125897 0.006988044 -0.000333007 0.000533017 0.008788242 -0.007653931 0.001359442 -0.001179565 -0.005218237 0.006390598 0.000572876 -0.004547877 0.000420050 -0.006040692 0.003917096 -0.014837125 -0.006523943 0.001619629 -0.000453259 0.007464499 0.003722242 -0.007179215 -0.001019191 0.006868605 0.003690551 -0.001649079 0.029343798 0.006744011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.400602742573 -428.400614526517 -0.000011783944 -428.400614370825 0.000000155692 -428.400614605964 -0.000000235139 -428.400614609107 -0.000000003143 -428.400614609644 -0.000000000537 -428.400614609668 -0.000000000024 -428.400614610 7 4.260541785843e+02 -2.161128956673e+03 7.242977683007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.746584 -9.946417 -9.887984 -9.887577 -9.882953 -9.882071 -9.880971 -9.880905 -9.877862 -9.877124 -0.913469 -0.740623 -0.705134 -0.661866 -0.659037 -0.599744 -0.546777 -0.531701 -0.505104 -0.486592 -0.423019 -0.414042 -0.404639 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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 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 -18.74658 -9.94642 -9.88798 -9.88758 -9.88295 -9.88207 -9.88097 -9.88091 -9.87786 -9.87712 -0.91347 -0.74062 -0.70513 -0.66187 -0.65904 -0.59974 -0.54678 -0.53170 -0.50510 -0.48659 -0.42302 -0.41404 -0.40464 -0.38922 -0.37986 -0.35903 -0.35090 -0.34711 -0.33031 -0.32392 -0.31289 -0.30039 -0.29518 -0.28702 -0.28013 -0.27162 -0.26335 -0.25462 -0.24484 -0.20743 0.04630 0.08999 0.09682 0.10382 0.11021 0.11938 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85941 0.94320 0.94178 1.32743 1.08892 1.01237 0.53050 0.31903 0.32017 1.17453 0.81391 0.74044 0.51301 0.89700 0.90168 0.68337 -0.04425 0.02310 -0.09153 1.17427 0.81417 0.72285 0.64994 0.88617 0.87158 0.91078 0.11305 0.12502 0.23011 1.17431 0.81415 0.72207 0.64127 0.86972 0.88488 0.90275 0.06506 0.18417 0.24397 1.17429 0.81424 0.72152 0.63646 0.84914 0.89278 0.91614 0.06178 0.14715 0.19140 1.17429 0.81424 0.72215 0.62823 0.86151 0.87724 0.91694 0.09250 0.10743 0.18524 1.17431 0.81428 0.72391 0.61961 0.89671 0.85547 0.89857 0.16345 0.06218 0.18062 1.17432 0.81413 0.72333 0.64548 0.86544 0.88658 0.90241 0.05064 0.16504 0.22987 1.17428 0.81427 0.72213 0.61168 0.84833 0.88883 0.92168 0.03739 0.15378 0.19274 1.17426 0.81435 0.72385 0.69300 0.87686 0.90973 0.91189 0.15385 0.22382 0.22150 0.51486 0.25484 0.51332 0.29416 0.51247 0.28859 0.51443 0.28784 0.51137 0.26581 0.51518 0.29558 0.51497 0.29614 0.51187 0.28086 0.51256 0.30211 0.51269 0.28627 0.51365 0.30305 0.51550 0.28169 0.51617 0.27316 0.51140 0.26561 0.49144 0.18858 0.51112 0.28148 0.51114 0.28210 0.51129 0.27071 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 O 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 -0.475192 0.388727 -0.497937 -0.502347 -0.404903 -0.379767 -0.389106 -0.457237 -0.365114 -0.703110 0.230296 0.192522 0.198937 0.197738 0.222823 0.189237 0.188888 0.207270 0.185333 0.201040 0.183299 0.202815 0.210666 0.222984 0.319973 0.207405 0.206758 0.218001 0.00000 1.25708119e-01 -4.52250754e-01 4.08391134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3195 -1.1495 1.0380 1.5814 -64.7583 -61.6393 -65.2817 -0.5397 -0.8146 2.8106 -0.8652 2.2538 -1.3886 -0.5397 -0.8146 2.8106 -13.0747 -4.7957 -1.5278 -0.8618 0.9345 -4.7083 -1.5174 -6.0596 -7.2226 2.0614 -1976.8527 -422.5423 -245.7939 15.5510 -13.1058 2.2681 14.2245 -8.4177 17.3919 -393.6101 -366.3457 -107.2671 0.9595 -8.6832 -0.5055 0 -428.4006146 7.684E-9 3.495E-5 -0.6432577,1.6756536,-1.0323959,-0.4012652,-0.6056325,2.0896465 C01 [X(C9H18O1)] 0.1257081 -0.4522508 0.4083911 @ -0.000025126 -0.000035097 0.000028519 -0.000081405 0.000029545 -0.000088661 0.000101026 -0.000070658 0.000029842 0.000081024 0.000062138 0.000011843 -0.000017704 -0.000026543 -0.000017141 -0.000016723 0.000078476 -0.000014030 0.000023869 -0.000009458 -0.000004297 0.000005486 -0.000064891 0.000081232 -0.000057321 0.000097314 -0.000055302 0.000009591 -0.000058382 0.000007716 0.000012103 0.000007852 -0.000011229 0.000001868 0.000002344 -0.000001338 -0.000023962 -0.000012815 0.000003552 -0.000027342 -0.000009220 -0.000018260 -0.000003800 0.000026107 -0.000013636 0.000011209 0.000031197 0.000019038 -0.000027379 0.000003016 0.000032607 -0.000017857 -0.000001644 0.000013561 -0.000001638 -0.000014873 -0.000006397 0.000006093 0.000026164 -0.000019638 -0.000011456 0.000024653 0.000014244 -0.000005494 0.000021162 -0.000015520 0.000030850 -0.000012415 0.000005911 -0.000006892 -0.000059243 0.000025363 -0.000008711 0.000024160 0.000000196 0.000012290 -0.000039612 0.000007716 0.000019916 -0.000021411 -0.000013673 0.000017482 0.000002133 -0.000002217 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000138504 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10934.inp" -scrdir="/scratch/" chk=000138504-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 000138504 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 16 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 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 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 (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| 0.000176 0.000052 0.012891 0.003080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.663380e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.3764028209 136 312 136 40 40 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 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493652 0.000000 2.404262 1.546050 0.000000 2.487079 1.554262 2.551225 0.000000 2.965444 2.574582 1.546328 2.971420 0.000000 3.025386 2.581957 2.984881 1.545644 2.539781 0.000000 3.594612 3.013376 2.558964 2.545338 1.546094 1.546016 0.000000 2.484860 1.552839 2.578264 2.547099 3.959147 3.940853 4.430551 0.000000 3.043635 2.615964 3.104075 3.962761 4.577240 5.194338 5.444967 1.545056 0.000000 4.382533 3.970742 4.587950 5.103805 6.089564 6.484102 6.860014 2.565141 1.543628 0.000000 2.584068 2.171062 1.104826 3.499362 2.183326 3.969696 3.511499 2.831325 2.764770 4.269208 0.000000 3.369403 2.163975 1.109292 2.852008 2.188729 3.426775 2.858570 2.749796 3.326965 4.639443 1.784581 0.000000 3.437553 2.176646 2.847445 1.109574 3.393978 2.180312 2.823454 2.737294 4.199865 5.199812 3.856219 2.700827 0.000000 2.735260 2.186911 3.507155 1.110673 3.977648 2.196013 3.513501 2.769699 4.225061 5.150684 4.329745 3.855215 1.778658 0.000000 2.647256 2.853581 2.168730 3.370286 1.106530 2.801752 2.176157 4.301206 4.787305 6.323011 2.471095 3.089119 4.062421 4.195221 0.000000 3.952677 3.524012 2.183068 3.977856 1.107520 3.506655 2.193902 4.753910 5.180689 6.677496 2.526182 2.498828 4.223174 5.027447 1.783823 0.000000 4.028288 3.533743 3.996000 2.184869 3.508474 1.107434 2.196710 4.728516 6.098852 7.287755 5.025887 4.266560 2.497927 2.528283 3.814838 4.361207 0.000000 2.711493 2.856949 3.372130 2.177350 2.797904 1.107669 2.174991 4.281032 5.391714 6.710493 4.166152 4.081427 3.091100 2.510863 2.603915 3.811223 1.784368 0.000000 2.727337 2.173493 3.519849 2.744089 4.743649 4.202185 5.019594 1.113080 2.175326 2.713314 3.816077 3.773434 3.036737 2.498684 4.958531 5.647293 4.855590 4.426358 0.000000 3.439871 2.181440 2.875711 2.745750 4.263719 4.184337 4.553941 1.109772 2.182762 2.863869 3.286711 2.601209 2.467351 3.069466 4.842660 4.942660 4.826798 4.768854 1.774701 0.000000 4.328985 3.403489 2.838348 2.816478 2.185210 2.182544 1.110857 4.585986 5.653377 6.976319 3.851417 2.689322 2.640034 3.832560 3.093933 2.516054 2.517065 3.091735 5.241477 4.436732 0.000000 4.365299 4.025990 3.518698 3.508691 2.191263 2.191046 1.107174 5.494900 6.463504 7.909653 4.350698 3.863023 3.830174 4.360179 2.506654 2.535066 2.536766 2.506265 6.042681 5.658776 1.781532 0.000000 3.534067 2.937742 2.845936 4.332598 4.333869 5.424023 5.360005 2.184766 1.107307 2.175029 2.309481 2.879864 4.440295 4.831040 4.668246 4.717465 6.366244 5.715928 3.090701 2.486459 5.466404 6.359028 0.000000 2.615723 2.771350 3.280963 4.222415 4.563001 5.272822 5.559935 2.171370 1.107125 2.186932 2.759331 3.818141 4.711823 4.425272 4.512869 5.204029 6.249850 5.243232 2.584546 3.086136 5.969233 6.485040 1.774582 0.000000 0.992141 2.031009 3.276467 2.641963 3.843892 3.312775 4.220153 2.655503 3.330109 4.425386 3.511298 4.137426 3.633531 2.464380 3.514310 4.878817 4.154326 2.902836 2.471303 3.646548 4.938606 4.965743 4.059413 2.889728 0.000000 5.044471 4.330560 4.873891 5.273586 6.412278 6.721466 7.054099 2.830097 2.201686 1.106931 4.695562 4.674109 5.134636 5.355126 6.814402 6.946740 7.432766 7.110973 3.027605 2.684182 6.997685 8.142380 2.549189 3.114107 5.112353 0.000000 4.457219 4.234352 5.151549 5.205376 6.581735 6.620592 7.225565 2.835275 2.198494 1.106809 4.936882 5.318272 5.396183 5.015167 6.718095 7.296829 7.356773 6.754226 2.527279 3.268043 7.417876 8.259061 3.103094 2.547866 4.252054 1.785760 0.000000 5.054616 4.802726 5.221081 6.064270 6.699626 7.370463 7.632815 3.530140 2.202023 1.105583 4.693503 5.301253 6.199168 6.163208 6.868026 7.184067 8.235212 7.537074 3.751512 3.860258 7.779263 8.651597 2.516362 2.540843 5.161411 1.786965 1.786773 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,8,3,4,2,1/E:(4,5)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6977795 0.7084943 0.6618431 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= 4656 NPrTT= 22842 LenC2= 4497 LenP2D= 15744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.097591540739 -428.170679702243 -0.073088161504 -428.390922944290 -0.220243242046 -428.396197934168 -0.005274989878 -428.400407456019 -0.004209521851 -428.400468879707 -0.000061423688 -428.400478278542 -0.000009398835 -428.400602413133 -0.000124134591 -428.400602549879 -0.000000136746 -428.400602566916 -0.000000017037 -428.400602586981 -0.000000020065 -428.400602587497 -0.000000000515 -428.400602587543 -0.000000000046 -428.400602587532 0.000000000011 -428.400602588 14 4.260542206077e+02 -2.161129016387e+03 7.242977903709e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692308. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 8.10D+01 1.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 4.70D+00 2.88D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 7.83D-03 1.11D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.60D-06 1.12D-04. 31 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 5.96D-11 8.60D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 2.01D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.579 0.683 93.128 -0.317 -0.491 85.844 147.772 1.814 149.266 -0.163 -1.544 154.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.600S 2017-07-12T14:27:56.000+02:00 -18.74658 -9.94641 -9.88798 -9.88758 -9.88295 -9.88207 -9.88097 -9.88090 -9.87786 -9.87712 -0.91347 -0.74062 -0.70513 -0.66187 -0.65904 -0.59974 -0.54678 -0.53170 -0.50510 -0.48659 -0.42302 -0.41404 -0.40464 -0.38922 -0.37986 -0.35903 -0.35090 -0.34711 -0.33031 -0.32392 -0.31289 -0.30039 -0.29518 -0.28702 -0.28013 -0.27162 -0.26335 -0.25462 -0.24484 -0.20743 0.04630 0.08999 0.09681 0.10382 0.11021 0.11938 0.12204 0.12410 0.14163 0.14838 0.14870 0.15992 0.16544 0.17651 0.18048 0.18190 0.18838 0.20189 0.20318 0.21001 0.21154 0.22000 0.22111 0.22672 0.23050 0.24737 0.25469 0.26085 0.28294 0.28860 0.29822 0.30749 0.31951 0.32500 0.33365 0.35969 0.36316 0.37348 0.38633 0.39780 0.40272 0.42359 0.44060 0.46054 0.46708 0.48664 0.49846 0.51241 0.53565 0.54946 0.56697 0.58925 0.67892 0.70848 0.73474 0.76620 0.79600 0.82959 0.85859 0.89425 0.92324 0.94974 0.96055 0.99160 1.01522 1.02071 1.03356 1.05790 1.07119 1.08710 1.10062 1.12576 1.13373 1.14214 1.16538 1.18380 1.18930 1.20103 1.21289 1.26299 1.27587 1.32638 1.40735 1.43840 1.48130 1.76129 22.46059 22.56592 22.60193 22.61828 22.65963 22.67317 22.68261 22.69154 22.70415 41.56554 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 O 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 -0.475198 0.388689 -0.497788 -0.502434 -0.405039 -0.379721 -0.389059 -0.457172 -0.365161 -0.703104 0.230286 0.192500 0.198952 0.197752 0.222852 0.189251 0.188886 0.207254 0.185318 0.201040 0.183286 0.202808 0.210680 0.222992 0.319965 0.207406 0.206758 0.218002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.155233 0.388689 -0.075003 -0.105729 0.007064 0.016419 -0.002965 -0.070815 0.068511 -0.070938 0.00000 -1.32705076e-01 -4.64723141e-01 -3.91822508e-01 1.13579483e+02 6.82828261e-01 9.31279951e+01 -3.16855336e-01 -4.91019471e-01 8.58445000e+01 -30.2369 -17.7834 -0.0010 -0.0007 -0.0005 8.8175 76.6696 93.8062 129.7934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.1142 93.6484 129.6113 151.6534 204.9473 239.4373 279.5651 286.6937 302.6880 309.1926 347.6750 405.6371 414.0271 466.8101 487.8823 613.2719 710.2878 742.7237 773.5607 821.3640 843.2868 849.3941 884.4356 913.8820 924.6016 928.9972 964.2770 1037.2661 1049.8100 1062.9186 1065.6344 1087.5491 1098.5274 1115.2274 1129.8822 1163.7699 1170.4716 1223.4610 1245.9542 1262.7421 1271.5805 1276.7660 1299.3768 1317.2697 1337.4008 1342.8713 1344.4004 1346.2928 1359.3292 1375.4026 1391.6582 1446.3045 1450.2126 1459.0789 1460.2075 1467.2384 1474.4901 1476.2585 1478.6210 1487.9211 2936.0290 2952.4258 2958.6408 2969.3045 2975.9369 2982.8078 2985.4908 2987.8761 2995.4664 3010.2197 3026.9941 3037.0107 3041.8212 3047.2353 3058.4553 3068.2232 3070.1174 3540.0647 2.8132 1.8435 2.5702 2.6722 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