Gaussian 09 GINC-KIMIK2031 CBGUSER 000095541 EM64L-G09RevD.01 20-Jun-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21887.inp" -scrdir="/scratch/" chk=000095541.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 000095541 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 13 13 13 14 14 14 4 8 10 12 12 5 6 15 7 16 17 9 18 19 8 20 21 22 23 10 24 25 26 27 12 13 28 29 14 30 31 32 33 34 1.4376 1.4353 1.4313 1.3662 1.2232 1.5189 1.5163 1.0974 1.5081 1.0935 1.0968 1.526 1.0964 1.0974 1.5139 1.0931 1.0965 1.0936 1.0951 1.5221 1.0972 1.097 1.0963 1.0963 1.5118 1.5267 1.0958 1.0958 1.5199 1.0967 1.0966 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 10 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 9 9 18 5 5 5 8 8 20 1 1 1 7 7 22 6 6 6 10 10 24 2 2 2 9 9 26 12 12 12 13 13 28 2 2 3 11 11 11 14 14 30 13 13 13 32 32 33 1 2 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 5 6 15 6 15 15 7 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 3 11 11 14 30 31 30 31 31 32 33 34 33 34 34 108.4329 115.4963 106.1723 109.8521 107.0746 113.5193 109.6892 110.2643 101.4892 112.8953 111.08 113.4153 109.582 108.2768 111.4958 109.8404 109.6282 109.6741 108.5678 107.5417 101.9264 113.7777 109.8184 112.9894 109.9661 108.2382 106.9572 109.7034 107.6596 112.5728 111.2062 108.6159 111.6681 110.2839 110.7828 109.3345 108.7901 105.7965 108.8529 109.2701 109.1825 110.1074 110.1355 109.2722 111.9834 108.0738 108.2483 109.7633 109.6707 109.0372 125.8942 108.8674 125.2384 111.5119 109.9762 109.9257 109.1888 109.3574 106.76 110.9877 111.0045 110.2667 108.3149 108.0859 108.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 4 4 4 12 12 12 10 10 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 13 13 28 28 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 4 4 8 8 8 10 10 10 12 12 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 6 15 7 22 23 9 26 27 3 11 7 16 17 7 16 17 7 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 1 22 23 1 22 23 1 22 23 2 26 27 2 26 27 2 26 27 2 3 2 3 2 3 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 -15.4567 -138.581 101.6758 -9.2219 -131.5969 110.3782 179.9996 -59.7216 59.7391 0.0064 -179.9642 33.6383 155.3764 -82.7778 154.4243 -83.8376 38.0082 -81.7324 40.0057 161.8515 -62.8544 175.3581 57.3972 178.4545 56.667 -61.2939 54.9248 -66.8627 175.1765 -37.7414 -159.697 78.8156 -159.1175 78.927 -42.5605 79.7659 -42.1897 -163.6771 178.2311 -59.9895 56.7981 -59.8852 61.8942 178.6818 57.3577 179.1371 -64.0753 30.0045 150.5666 -87.2854 152.5008 -86.9371 35.2109 -86.4454 34.1167 156.2648 -179.349 60.8908 -59.679 58.3255 -61.4348 177.9954 -56.7689 -176.5292 62.901 178.9455 -1.0254 -60.036 119.9931 57.9258 -122.0451 178.6744 57.397 -59.8695 58.6379 -62.6395 -179.906 -61.1319 177.5907 60.3241 60.1997 -60.3187 179.9417 -178.0659 61.4157 -58.3239 -61.5858 177.8958 58.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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= 7750 NPrTT= 38580 LenC2= 6504 LenP2D= 20932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.99D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00253 0.00412 0.00426 0.00459 0.00504 0.00557 0.00696 0.01128 0.02133 0.02962 0.03254 0.03636 0.03677 0.03730 0.03735 0.04108 0.04513 0.04809 0.04894 0.04933 0.04975 0.05136 0.05216 0.05374 0.05447 0.05534 0.05581 0.05589 0.05829 0.06351 0.06796 0.07035 0.07627 0.08123 0.08156 0.08304 0.08402 0.09604 0.09647 0.11061 0.11346 0.11562 0.12044 0.12161 0.12239 0.13258 0.13602 0.15337 0.15999 0.16047 0.16059 0.20185 0.21068 0.21870 0.21883 0.21947 0.22051 0.22573 0.23508 0.25064 0.25605 0.28115 0.28834 0.29687 0.29944 0.30027 0.30456 0.30611 0.30761 0.31801 0.33944 0.33960 0.33996 0.34008 0.34045 0.34050 0.34059 0.34072 0.34086 0.34104 0.34157 0.34176 0.34209 0.34251 0.34276 0.34328 0.34377 0.34428 0.34503 0.35458 0.36535 0.38735 0.39349 0.51840 0.91888 RFO step: Lambda=-1.86110998D-08. 1 2 3 0.00140538 0.00000285 0.00000000 0.00000166 0.00000064 0.00000064 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 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.83151 2.80215 2.82360 2.64394 2.36798 2.92824 2.90440 2.09873 2.92823 2.08476 2.09208 2.92034 2.09862 2.09501 2.91366 2.08561 2.08848 2.08506 2.09829 2.88694 2.09271 2.08736 2.09123 2.09038 2.87386 2.91310 2.09324 2.09400 2.91548 2.09018 2.08980 2.09115 2.09125 2.08820 1.89584 2.02669 1.84773 1.90895 1.85538 2.00053 1.92992 1.91465 1.80631 1.95748 1.91837 1.97105 1.92198 1.88796 1.96312 1.89582 1.88913 1.92087 1.92233 1.86985 1.77566 1.97154 1.92677 1.96754 1.92582 1.89476 1.84155 1.87464 1.91446 1.98867 1.93741 1.90439 1.94361 1.91846 1.90416 1.90624 1.91902 1.87094 1.87045 1.89188 1.89340 1.96308 1.95812 1.88486 1.97506 1.88697 1.88457 1.93672 1.93393 1.84069 2.14488 1.92761 2.21070 1.95317 1.90671 1.90632 1.92271 1.92353 1.84836 1.94215 1.94245 1.93817 1.87867 1.87976 1.87975 -0.04595 -2.21003 2.00716 -0.36898 -2.49650 1.71902 -3.12155 -0.99870 1.04386 0.00369 -3.13703 0.43728 2.56710 -1.61513 2.54285 -1.61051 0.49044 -1.56528 0.56455 2.66550 -1.09961 3.05288 1.02828 3.11216 0.98146 -1.04314 0.92906 -1.20163 3.05695 -0.64477 -2.75851 1.39957 -2.76550 1.40395 -0.72116 1.40511 -0.70863 -2.83374 3.08573 -1.08251 0.96435 -1.08102 1.03394 3.08079 0.97679 3.09174 -1.14459 0.62873 2.68087 -1.44404 2.74524 -1.48579 0.67248 -1.41629 0.63585 2.79413 3.11296 1.03547 -1.09375 0.99089 -1.08660 3.06736 -1.05752 -3.13501 1.01896 -3.10689 0.03561 -0.95439 2.18811 1.02911 -2.11158 -3.13834 1.01080 -1.00352 1.02004 -1.11401 -3.12834 -1.01870 3.13044 1.11611 1.04931 -1.04602 -3.14004 -3.10900 1.07886 -1.01516 -1.07565 3.11221 1.01819 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00020 0.00001 -0.00009 0.00007 0.00007 -0.00004 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00008 0.00005 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00010 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00017 0.00017 -0.00020 -0.00022 0.00015 -0.00007 0.00025 -0.00008 0.00010 -0.00007 -0.00002 -0.00016 0.00004 -0.00005 0.00007 -0.00004 -0.00002 -0.00001 0.00007 -0.00008 0.00009 -0.00004 0.00008 -0.00010 -0.00009 -0.00010 0.00008 0.00014 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00007 -0.00002 -0.00009 -0.00004 -0.00006 0.00008 0.00012 -0.00004 0.00006 -0.00005 0.00002 -0.00013 0.00015 0.00006 -0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00229 0.00235 0.00245 -0.00172 -0.00179 -0.00173 -0.00178 -0.00192 -0.00184 0.00013 0.00034 -0.00197 -0.00193 -0.00212 -0.00176 -0.00173 -0.00192 -0.00190 -0.00187 -0.00205 -0.00002 0.00003 0.00003 -0.00023 -0.00017 -0.00017 -0.00021 -0.00015 -0.00015 0.00094 0.00098 0.00111 0.00092 0.00096 0.00108 0.00118 0.00122 0.00134 0.00018 0.00019 0.00012 0.00012 0.00013 0.00006 0.00008 0.00008 0.00001 0.00043 0.00033 0.00039 0.00036 0.00026 0.00032 0.00026 0.00016 0.00022 -0.00032 -0.00016 -0.00033 -0.00031 -0.00015 -0.00032 -0.00025 -0.00009 -0.00026 0.00161 0.00183 0.00166 0.00188 0.00184 0.00206 0.00042 0.00047 0.00043 0.00036 0.00040 0.00037 0.00024 0.00028 0.00025 -0.00011 -0.00013 -0.00013 -0.00012 -0.00013 -0.00014 -0.00012 -0.00014 -0.00014 -0.00004 -0.00004 0.00004 -0.00005 0.00003 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00002 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0.00034 0.00034 0.00025 0.00027 0.00026 0.00022 0.00024 0.00024 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00008 -0.00006 0.00024 -0.00004 -0.00006 0.00012 0.00007 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00011 0.00004 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00014 0.00016 -0.00016 -0.00022 0.00016 -0.00007 0.00024 -0.00009 0.00008 -0.00012 0.00004 -0.00013 0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00008 0.00011 -0.00002 0.00006 -0.00007 -0.00009 -0.00011 0.00015 0.00009 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00005 -0.00017 0.00002 -0.00008 0.00014 0.00012 -0.00006 0.00008 -0.00010 0.00011 -0.00017 0.00015 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00229 0.00238 0.00246 -0.00178 -0.00178 -0.00176 -0.00308 -0.00330 -0.00323 0.00031 0.00053 -0.00190 -0.00195 -0.00211 -0.00174 -0.00178 -0.00195 -0.00187 -0.00191 -0.00208 -0.00007 -0.00004 -0.00001 -0.00022 -0.00018 -0.00016 -0.00021 -0.00017 -0.00014 0.00086 0.00091 0.00098 0.00088 0.00093 0.00100 0.00110 0.00115 0.00122 0.00014 0.00013 0.00010 0.00011 0.00010 0.00007 0.00007 0.00006 0.00003 0.00052 0.00038 0.00040 0.00042 0.00028 0.00030 0.00037 0.00022 0.00025 -0.00063 -0.00035 -0.00055 -0.00061 -0.00033 -0.00054 -0.00057 -0.00028 -0.00049 0.00270 0.00293 0.00286 0.00309 0.00302 0.00326 0.00075 0.00081 0.00077 0.00061 0.00067 0.00063 0.00046 0.00052 0.00048 -0.00010 -0.00012 -0.00013 -0.00012 -0.00014 -0.00015 -0.00011 -0.00012 -0.00013 2.83143 2.80209 2.82384 2.64391 2.36792 2.92836 2.90447 2.09869 2.92829 2.08477 2.09209 2.92034 2.09863 2.09501 2.91359 2.08562 2.08848 2.08504 2.09832 2.88692 2.09272 2.08736 2.09123 2.09034 2.87397 2.91314 2.09318 2.09401 2.91550 2.09019 2.08978 2.09115 2.09125 2.08820 1.89579 2.02662 1.84787 1.90911 1.85522 2.00031 1.93008 1.91459 1.80654 1.95739 1.91845 1.97093 1.92202 1.88783 1.96315 1.89579 1.88916 1.92084 1.92235 1.86983 1.77567 1.97145 1.92687 1.96752 1.92588 1.89469 1.84146 1.87452 1.91461 1.98876 1.93740 1.90436 1.94360 1.91845 1.90420 1.90624 1.91904 1.87089 1.87040 1.89171 1.89342 1.96301 1.95826 1.88498 1.97500 1.88705 1.88447 1.93683 1.93376 1.84084 2.14492 1.92758 2.21069 1.95316 1.90673 1.90631 1.92266 1.92356 1.84839 1.94213 1.94247 1.93816 1.87867 1.87976 1.87975 -0.04366 -2.20765 2.00962 -0.37076 -2.49828 1.71726 -3.12463 -1.00199 1.04063 0.00400 -3.13650 0.43538 2.56516 -1.61724 2.54112 -1.61229 0.48849 -1.56715 0.56263 2.66341 -1.09968 3.05284 1.02827 3.11194 0.98128 -1.04330 0.92886 -1.20181 3.05681 -0.64391 -2.75759 1.40055 -2.76462 1.40488 -0.72016 1.40621 -0.70747 -2.83252 3.08587 -1.08238 0.96445 -1.08091 1.03403 3.08086 0.97686 3.09180 -1.14457 0.62925 2.68125 -1.44364 2.74567 -1.48551 0.67278 -1.41593 0.63608 2.79437 3.11233 1.03512 -1.09430 0.99027 -1.08694 3.06683 -1.05808 -3.13529 1.01847 -3.10418 0.03855 -0.95153 2.19120 1.03213 -2.10832 -3.13759 1.01161 -1.00275 1.02064 -1.11334 -3.12771 -1.01825 3.13096 1.11659 1.04921 -1.04614 -3.14017 -3.10912 1.07872 -1.01531 -1.07575 3.11209 1.01806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.008955 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.409664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 13 13 13 14 14 14 4 8 10 12 12 5 6 15 7 16 17 9 18 19 8 20 21 22 23 10 24 25 26 27 12 13 28 29 14 30 31 32 33 34 1.4984 1.4828 1.4942 1.3991 1.2531 1.5496 1.5369 1.1106 1.5496 1.1032 1.1071 1.5454 1.1105 1.1086 1.5418 1.1037 1.1052 1.1034 1.1104 1.5277 1.1074 1.1046 1.1066 1.1062 1.5208 1.5415 1.1077 1.1081 1.5428 1.1061 1.1059 1.1066 1.1066 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 10 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 9 9 18 5 5 5 8 8 20 1 1 1 7 7 22 6 6 6 10 10 24 2 2 2 9 9 26 12 12 12 13 13 28 2 2 3 11 11 11 14 14 30 13 13 13 32 32 33 1 2 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 5 6 15 6 15 15 7 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 3 11 11 14 30 31 30 31 31 32 33 34 33 34 34 108.6234 116.121 105.8671 109.3749 106.3055 114.6218 110.5763 109.7015 103.4937 112.1551 109.9142 112.9326 110.1216 108.1723 112.4784 108.6222 108.2392 110.0578 110.1415 107.1347 101.7376 112.9607 110.3957 112.7318 110.3415 108.5616 105.5131 107.4087 109.6905 113.9424 111.0056 109.1133 111.3606 109.9198 109.1002 109.2197 109.952 107.1968 107.1687 108.3967 108.4838 112.4763 112.1921 107.9948 113.1623 108.1155 107.9779 110.966 110.806 105.4635 122.8927 110.4437 126.6636 111.9083 109.2465 109.2241 110.1633 110.2102 105.9035 111.2768 111.2939 111.0492 107.6399 107.7025 107.7018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 8 4 4 4 12 12 12 10 10 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 13 13 28 28 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 8 8 8 10 10 10 12 12 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 6 15 7 22 23 9 26 27 3 11 7 16 17 7 16 17 7 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 1 22 23 1 22 23 1 22 23 2 26 27 2 26 27 2 26 27 2 3 2 3 2 3 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 -2.6328 -126.6255 115.0019 -21.1409 -143.039 98.4925 -178.8516 -57.2212 59.8088 0.2115 -179.7389 25.0543 147.0842 -92.5403 145.6947 -92.2754 28.1001 -89.6838 32.3461 152.7216 -63.0029 174.9172 58.9161 178.3135 56.2336 -59.7674 53.2313 -68.8486 175.1504 -36.9426 -158.0508 80.1893 -158.4513 80.4404 -41.3195 80.5071 -40.6012 -162.3611 176.799 -62.0231 55.2531 -61.9378 59.2401 176.5163 55.9658 177.1437 -65.5802 36.0233 153.6028 -82.7373 157.2909 -85.1296 38.5303 -81.1477 36.4317 160.0917 178.3596 59.3281 -62.6671 56.7737 -62.2578 175.7471 -60.5913 -179.6228 58.382 -178.0115 2.0404 -54.6827 125.3693 58.9636 -120.9845 -179.8135 57.9147 -57.4977 58.4437 -63.8281 -179.2405 -58.3674 179.3607 63.9483 60.121 -59.9325 -179.911 -178.1324 61.8141 -58.1645 -61.6299 178.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.161075 0.000000 6.963251 2.306991 0.000000 1.437614 4.917156 6.567861 0.000000 2.364319 6.256793 7.662217 1.518858 0.000000 2.417963 3.765652 5.148868 1.516330 2.538567 0.000000 2.370598 7.198336 8.804340 2.343898 1.508119 3.701586 0.000000 1.435349 6.575791 8.293116 2.330639 2.347347 3.548495 1.513922 0.000000 2.943647 2.402806 4.213203 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1.17457 0.81395 0.80709 0.21496 0.84915 0.86923 0.74958 0.04566 0.09175 0.14924 1.17424 0.81431 0.72569 0.58523 0.84906 0.90371 0.92751 0.05130 0.12299 0.19980 1.17421 0.81434 0.72610 0.67151 0.90375 0.90210 0.91909 0.18216 0.18114 0.21394 0.52509 0.26523 0.51748 0.24216 0.51755 0.25859 0.51727 0.28019 0.51581 0.27453 0.51710 0.24397 0.51849 0.25400 0.52221 0.25995 0.52300 0.27855 0.51704 0.27814 0.51338 0.23582 0.51869 0.26646 0.51828 0.25995 0.51185 0.25284 0.51178 0.25081 0.51671 0.26453 0.51695 0.26526 0.51565 0.27565 0.51563 0.27621 0.51554 0.26080 2.8947 -0.0479 -1.1096 3.1005 -72.1637 -91.0995 -84.1363 9.5970 2.2460 -2.7526 10.3028 -8.6330 -1.6698 9.5970 2.2460 -2.7526 76.7435 -2.1312 1.6622 16.4918 -20.0009 -6.8669 6.8676 0.5973 -2.9174 9.0617 -7637.0502 -501.6497 -203.7784 -44.8131 34.8646 -35.4109 -14.6685 -6.4290 1.9744 -1485.8623 -1363.0782 -118.2899 -33.6655 3.6042 -10.1927 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252680 0.000000 7.058453 2.330652 0.000000 1.498372 4.994143 6.652929 0.000000 2.432251 6.371907 7.786780 1.549558 0.000000 2.476951 3.824426 5.213416 1.536943 2.597650 0.000000 2.408122 7.329036 8.914695 2.433680 1.549555 3.769696 0.000000 1.482833 6.649286 8.311186 2.421360 2.398010 3.559070 1.541842 0.000000 3.015718 2.431889 4.246681 2.562537 3.966912 1.545378 4.923788 4.404271 0.000000 4.380700 1.494186 2.752719 3.912682 5.135507 2.538089 6.218196 5.676838 1.527701 0.000000 7.519811 2.399307 2.481687 7.369278 8.769077 6.221274 9.689632 8.919180 4.814779 3.788453 0.000000 6.564556 1.399114 1.253079 6.277056 7.575518 4.982648 8.598313 7.915039 3.732886 2.455790 1.520779 0.000000 8.962878 3.779390 2.905055 8.769961 10.111718 7.526656 11.093040 10.331865 6.207898 5.010182 1.541546 2.556047 0.000000 10.005456 4.954769 4.434127 9.910262 11.322369 8.775582 12.221549 11.400349 7.363413 6.320173 2.555664 3.921712 1.542807 0.000000 2.100705 5.078633 6.919420 1.110599 2.200958 2.178647 2.937831 3.097135 2.757878 4.202368 7.371012 6.411916 8.814852 9.862375 0.000000 3.351956 6.839124 8.211885 2.215299 1.103210 3.146485 2.224946 3.379723 4.481406 5.613021 9.212827 8.021455 10.536744 11.747826 2.424948 0.000000 2.958387 6.445210 7.574561 2.189840 1.107083 2.656912 2.192500 2.806721 4.166403 5.080501 8.831212 7.529764 10.085220 11.380798 3.075168 1.790117 0.000000 3.431427 4.150987 5.249036 2.164619 2.807330 1.110542 4.238081 4.372861 2.190594 2.807108 6.475980 5.169647 7.687640 8.991916 2.557603 2.995613 2.778705 0.000000 2.690550 4.139713 5.209545 2.158203 2.828039 1.108630 3.873835 3.494483 2.190236 2.760081 6.473401 5.150070 7.689814 9.002355 3.081550 3.573615 2.485529 1.785447 0.000000 3.369546 8.240530 9.684825 3.409828 2.225636 4.591039 1.103656 2.215951 5.855955 7.053366 10.611053 9.460772 11.977219 13.150107 3.989548 2.744071 2.466419 4.973505 4.512112 0.000000 2.837987 7.736191 9.485373 2.843316 2.194578 4.339899 1.105175 2.187091 5.334647 6.741417 10.058635 9.063526 11.510464 12.562021 2.932798 2.472985 3.093197 4.756360 4.666812 1.793323 0.000000 2.096474 7.229961 9.028378 3.280903 3.372202 4.476429 2.230572 1.103364 5.096443 6.420179 9.399008 8.524658 10.846317 11.813002 3.724676 4.246073 3.882528 5.342343 4.474888 2.777810 2.458469 0.000000 2.131019 6.791264 8.226551 3.000319 2.839726 3.768112 2.199445 1.110367 4.679836 5.742326 9.030069 7.953640 10.367463 11.495122 3.894827 3.905097 2.811397 4.593279 3.364482 2.461575 3.093444 1.803507 0.000000 3.444854 2.634368 4.626925 2.831118 4.268489 2.186480 5.228265 4.878485 1.107412 2.161962 4.842692 3.959055 6.278200 7.320286 2.571802 4.571194 4.681065 2.523419 3.105213 6.237596 5.427215 5.481527 5.357450 0.000000 2.622378 2.676311 4.666443 2.763855 4.234328 2.173805 4.871442 4.038106 1.104584 2.169244 4.897709 4.006013 6.348108 7.389868 3.017277 4.923782 4.487324 3.095956 2.551874 5.819013 5.270117 4.557522 4.299085 1.780386 0.000000 5.037511 2.121534 2.677459 4.266963 5.314876 2.816728 6.583222 6.275467 2.202532 1.106633 4.106357 2.702062 5.148848 6.531197 4.491113 5.609455 5.200770 2.631877 3.113467 7.375075 7.096931 7.108575 6.356413 2.550357 3.108893 0.000000 4.527310 2.122322 2.716004 4.246773 5.324639 2.838803 6.333620 5.667500 2.198662 1.106181 4.115696 2.721964 5.184096 6.554796 4.775391 5.938889 5.073628 3.225554 2.606568 7.060169 7.001976 6.435515 5.519561 3.100827 2.530967 1.790145 0.000000 7.557102 2.602320 3.189644 7.325737 8.762117 6.290710 9.689705 9.009640 4.836114 4.027722 1.107694 2.141804 2.196663 2.808387 7.161321 9.110170 8.945038 6.484578 6.722670 10.666204 9.945626 9.457158 9.252061 4.609635 4.983170 4.260156 4.608696 0.000000 7.297014 2.633295 3.166941 7.369018 8.815580 6.339183 9.582312 8.665334 4.882763 4.046639 1.108095 2.140303 2.194937 2.805480 7.403597 9.359903 8.908886 6.771885 6.535215 10.507251 9.945172 9.040493 8.759209 4.989189 4.712704 4.618729 4.257062 1.763345 0.000000 9.313051 4.065424 2.841634 8.945090 10.219575 7.638576 11.317020 10.687619 6.414273 5.140159 2.173443 2.786742 1.106075 2.186339 8.962308 10.548814 10.166178 7.638983 7.842482 12.187725 11.734053 11.280504 10.738849 6.422129 6.733623 5.038276 5.388424 2.551277 3.100882 0.000000 9.099646 4.082578 2.813342 8.977129 10.261857 7.675059 11.221493 10.395188 6.446295 5.151709 2.173004 2.783085 1.105873 2.186788 9.153982 10.761859 10.130597 7.881087 7.678560 12.045001 11.730167 10.929789 10.313204 6.697097 6.532629 5.341988 5.087118 3.101536 2.549492 1.765418 0.000000 9.901976 5.126311 4.884595 9.972926 11.420929 8.919148 12.200448 11.265415 7.467986 6.532255 2.826224 4.244368 2.200871 1.106589 9.950936 11.926340 11.501260 9.265352 9.103844 13.129645 12.536690 11.592707 11.343678 7.479407 7.329309 6.915789 6.694528 3.170080 2.622876 3.112876 2.556456 0.000000 10.098418 5.110642 4.900636 9.941545 11.380414 8.885470 12.287148 11.536697 7.437947 6.521395 2.825020 4.245576 2.201126 1.106642 9.770410 11.730076 11.531121 9.056084 9.242434 13.260080 12.537947 11.925393 11.734437 7.228976 7.508872 6.679788 6.927595 2.624864 3.165472 2.557320 3.113357 1.786445 0.000000 11.010073 5.896291 5.036169 10.883635 12.262174 9.690305 13.201576 12.389574 8.324509 7.191013 3.519043 4.744219 2.196814 1.105025 10.866227 12.678146 12.267554 9.857017 9.869181 14.107653 13.574915 12.830261 12.439996 8.313685 8.390175 7.321941 7.357530 3.824950 3.822769 2.529589 2.531297 1.785853 1.785887 0.000000 2.5535652 0.1612073 0.1562805 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= 172 172 173 173 173 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 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= 7750 NPrTT= 38580 LenC2= 6442 LenP2D= 20695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.24D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.616982664195 -655.741650340411 -0.124667676215 -655.850177456125 -0.108527115714 -655.104417109213 0.745760346912 -655.902653691055 -0.798236581842 -655.973995522033 -0.071341830978 -655.978191254450 -0.004195732417 -655.978606984964 -0.000415730515 -655.978641412263 -0.000034427299 -655.978747161650 -0.000105749386 -655.978746962543 0.000000199107 -655.978747316204 -0.000000353660 -655.978747365037 -0.000000048833 -655.978747380475 -0.000000015438 -655.978747381283 -0.000000000808 -655.978747381308 -0.000000000025 -655.978747381299 0.000000000008 -655.978747381 17 6.537961068949e+02 -3.303876812914e+03 1.107915631095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13886667e+00 -1.88521991e-02 -4.36565089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 -0.019291151 -0.018764347 0.006412404 0.000365332 -0.016494866 -0.007974930 0.001220315 0.040023409 0.018126882 -0.010914067 0.020217381 -0.009564874 0.002232582 0.013639503 -0.001560236 -0.007728772 -0.004636706 0.000433108 0.018399030 -0.003287428 -0.006193554 0.014864806 -0.013126029 0.015153694 -0.008559635 -0.004793531 -0.000970962 0.027051769 0.010275272 0.001155071 -0.005102048 0.007328040 0.004192630 -0.020626638 -0.035865719 -0.014173307 -0.001019483 0.001465314 0.000225447 -0.003809570 -0.001165059 0.000169440 -0.002128749 0.000724491 -0.011302616 0.000509618 0.003925408 -0.004485898 -0.003247503 0.004324827 0.004935157 0.001028608 0.007063291 -0.004093831 0.003691225 0.002181065 0.006562272 0.005427335 0.001117513 0.002946695 0.003261478 -0.002129959 -0.005408428 0.001530935 -0.007668409 -0.000667945 0.003670588 0.000168375 0.009985197 -0.000586686 -0.000230215 -0.007371136 0.003143141 -0.003938064 0.003730430 -0.001677477 0.008214687 -0.000408088 -0.000326228 0.004578939 0.006409041 0.002053894 -0.005389540 -0.005911197 0.002940690 -0.007670324 -0.001038332 0.000730883 0.006225385 -0.001108956 0.001132987 0.002836182 0.005569897 -0.000075356 -0.007366908 0.002472188 -0.000906238 -0.002395190 -0.007286277 -0.007255615 0.000613212 0.001041015 0.040023409 0.009461668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.992611116258 -655.992636036108 -0.000024919849 -655.992635927563 0.000000108545 -655.992636262409 -0.000000334847 -655.992636296315 -0.000000033906 -655.992636317390 -0.000000021074 -655.992636318059 -0.000000000670 -655.992636318099 -0.000000000040 -655.992636318094 0.000000000005 -655.992636318 9 6.527181355449e+02 -3.271174285283e+03 1.092360311285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 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 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0.12776 0.19097 1.17426 0.81438 0.72443 0.68653 0.89512 0.89453 0.91190 0.18332 0.18517 0.21461 0.51827 0.27609 0.51363 0.25398 0.51369 0.26948 0.51163 0.29014 0.51152 0.28041 0.51249 0.26161 0.51394 0.26074 0.51663 0.26190 0.51598 0.29328 0.51186 0.28605 0.50942 0.24170 0.51315 0.26739 0.51322 0.26078 0.50655 0.25674 0.50621 0.25573 0.51261 0.27200 0.51246 0.26976 0.51076 0.28102 0.51080 0.28146 0.51095 0.26688 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278085 -0.263291 -0.244943 -0.003696 -0.481459 -0.413369 -0.453925 -0.296253 -0.384334 -0.284553 -0.486952 0.252767 -0.344760 -0.684241 0.205646 0.232383 0.216830 0.198237 0.208069 0.225899 0.225322 0.221463 0.190741 0.202088 0.248872 0.219454 0.226007 0.236711 0.238063 0.215384 0.217783 0.208225 0.207745 0.222170 0.00000 1.07523999e+00 4.33784492e-02 -4.08751770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7330 0.1103 -1.0389 2.9259 -70.1651 -90.9385 -84.6340 10.6287 3.9752 -3.5224 11.7474 -9.0260 -2.7215 10.6287 3.9752 -3.5224 67.0561 1.4965 0.1524 12.3922 -20.2518 -6.8069 10.5469 0.2322 -2.5203 7.6795 -7799.9043 -492.9094 -227.8797 -35.7603 74.6594 -45.6049 -20.3093 13.4289 -2.8823 -1524.8378 -1418.8477 -123.8560 -45.2498 17.0281 -10.6082 0 -655.9926363 2.628E-9 1.531E-5 8.7339347,-6.7105742,-2.0233605,7.9022146,2.9554547,-2.618834 C01 [X(C11H20O3)] 1.07524 0.0433784 -0.4087518 @ 0.000015648 0.000009623 0.000011786 -0.000079225 -0.000002804 -0.000036747 -0.000004566 -0.000011247 0.000006672 -0.000006876 0.000000487 0.000007150 -0.000004776 -0.000006465 -0.000015757 0.000001729 -0.000002320 -0.000001326 0.000006622 0.000006386 0.000023163 -0.000018844 -0.000001709 -0.000027391 -0.000002915 -0.000005234 0.000001233 0.000053962 0.000031753 0.000042560 -0.000012932 -0.000035511 -0.000027966 0.000061370 0.000009880 0.000007749 0.000000055 0.000007453 0.000013549 -0.000001894 -0.000006085 -0.000002230 0.000001208 0.000001485 -0.000008481 -0.000000396 0.000003589 0.000002448 -0.000001194 0.000006573 0.000004099 -0.000000922 0.000000397 -0.000002014 -0.000000218 0.000002170 -0.000001819 0.000002142 -0.000001154 -0.000007662 0.000000562 -0.000003237 -0.000008501 0.000002104 0.000001867 0.000007365 0.000002257 0.000004616 0.000008818 -0.000002797 -0.000004063 -0.000001893 0.000001275 0.000000655 0.000000867 -0.000000803 -0.000005857 -0.000012833 -0.000010616 0.000001871 -0.000005491 0.000005021 0.000002568 0.000009241 -0.000004896 0.000003201 0.000013706 -0.000002838 -0.000001945 -0.000004749 0.000002110 -0.000000100 -0.000001611 0.000001416 -0.000002535 0.000003263 -0.000000062 -0.000003142 0.000000825 -0.000000710 -0.000001167 0.000001979 180.11589999999995 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000095541 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22648.inp" -scrdir="/scratch/" chk=000095541-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 000095541 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000033 0.105648 0.029724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.701820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.1032401524 180 416 180 55 55 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252680 0.000000 7.058453 2.330652 0.000000 1.498371 4.994143 6.652929 0.000000 2.432250 6.371907 7.786780 1.549558 0.000000 2.476950 3.824426 5.213416 1.536943 2.597650 0.000000 2.408121 7.329036 8.914695 2.433680 1.549555 3.769696 0.000000 1.482833 6.649285 8.311185 2.421359 2.398010 3.559069 1.541842 0.000000 3.015718 2.431889 4.246681 2.562537 3.966913 1.545378 4.923789 4.404270 0.000000 4.380701 1.494186 2.752718 3.912682 5.135508 2.538090 6.218197 5.676837 1.527701 0.000000 7.519811 2.399307 2.481686 7.369278 8.769077 6.221274 9.689632 8.919179 4.814779 3.788453 0.000000 6.564556 1.399114 1.253079 6.277055 7.575518 4.982648 8.598313 7.915038 3.732886 2.455789 1.520779 0.000000 8.962879 3.779390 2.905056 8.769961 10.111718 7.526656 11.093040 10.331865 6.207898 5.010182 1.541546 2.556047 0.000000 10.005456 4.954770 4.434127 9.910262 11.322369 8.775583 12.221549 11.400348 7.363413 6.320173 2.555665 3.921712 1.542807 0.000000 2.100705 5.078632 6.919419 1.110600 2.200959 2.178647 2.937832 3.097135 2.757878 4.202369 7.371012 6.411916 8.814852 9.862375 0.000000 3.351955 6.839123 8.211884 2.215299 1.103209 3.146485 2.224946 3.379723 4.481406 5.613021 9.212827 8.021454 10.536744 11.747826 2.424948 0.000000 2.958387 6.445211 7.574561 2.189840 1.107083 2.656912 2.192500 2.806720 4.166403 5.080502 8.831212 7.529764 10.085221 11.380799 3.075169 1.790117 0.000000 3.431427 4.150987 5.249035 2.164620 2.807330 1.110542 4.238081 4.372861 2.190594 2.807109 6.475980 5.169647 7.687640 8.991916 2.557603 2.995613 2.778706 0.000000 2.690550 4.139712 5.209544 2.158203 2.828039 1.108629 3.873836 3.494483 2.190235 2.760081 6.473401 5.150070 7.689814 9.002355 3.081551 3.573614 2.485529 1.785447 0.000000 3.369545 8.240529 9.684824 3.409827 2.225635 4.591038 1.103655 2.215951 5.855954 7.053366 10.611052 9.460771 11.977218 13.150107 3.989548 2.744071 2.466418 4.973505 4.512112 0.000000 2.837987 7.736191 9.485373 2.843316 2.194578 4.339899 1.105175 2.187091 5.334647 6.741417 10.058635 9.063526 11.510464 12.562021 2.932799 2.472985 3.093197 4.756360 4.666812 1.793323 0.000000 2.096474 7.229960 9.028378 3.280903 3.372202 4.476429 2.230572 1.103364 5.096443 6.420179 9.399008 8.524657 10.846317 11.813003 3.724676 4.246073 3.882528 5.342343 4.474888 2.777810 2.458469 0.000000 2.131019 6.791264 8.226552 3.000319 2.839726 3.768112 2.199445 1.110366 4.679836 5.742327 9.030069 7.953640 10.367463 11.495122 3.894828 3.905097 2.811397 4.593280 3.364483 2.461575 3.093444 1.803507 0.000000 3.444854 2.634367 4.626924 2.831119 4.268490 2.186480 5.228266 4.878485 1.107413 2.161963 4.842691 3.959054 6.278200 7.320285 2.571803 4.571194 4.681066 2.523419 3.105213 6.237596 5.427216 5.481528 5.357451 0.000000 2.622378 2.676311 4.666443 2.763855 4.234328 2.173806 4.871441 4.038105 1.104584 2.169245 4.897710 4.006013 6.348108 7.389869 3.017277 4.923782 4.487324 3.095957 2.551873 5.819012 5.270117 4.557522 4.299085 1.780387 0.000000 5.037511 2.121534 2.677458 4.266963 5.314876 2.816728 6.583222 6.275466 2.202531 1.106632 4.106357 2.702062 5.148849 6.531197 4.491113 5.609455 5.200770 2.631877 3.113467 7.375074 7.096931 7.108575 6.356414 2.550357 3.108893 0.000000 4.527310 2.122323 2.716004 4.246773 5.324640 2.838804 6.333620 5.667499 2.198661 1.106182 4.115696 2.721964 5.184096 6.554796 4.775392 5.938889 5.073628 3.225554 2.606568 7.060169 7.001976 6.435516 5.519561 3.100827 2.530968 1.790145 0.000000 7.557103 2.602320 3.189644 7.325738 8.762117 6.290710 9.689705 9.009640 4.836115 4.027722 1.107694 2.141805 2.196662 2.808386 7.161321 9.110170 8.945039 6.484579 6.722670 10.666205 9.945627 9.457158 9.252062 4.609636 4.983170 4.260157 4.608696 0.000000 7.297015 2.633296 3.166942 7.369018 8.815580 6.339184 9.582312 8.665334 4.882763 4.046640 1.108096 2.140303 2.194937 2.805480 7.403597 9.359903 8.908887 6.771886 6.535215 10.507251 9.945173 9.040493 8.759209 4.989189 4.712704 4.618729 4.257062 1.763346 0.000000 9.313051 4.065424 2.841633 8.945090 10.219575 7.638576 11.317020 10.687619 6.414273 5.140158 2.173443 2.786742 1.106075 2.186339 8.962308 10.548813 10.166178 7.638982 7.842481 12.187725 11.734053 11.280504 10.738849 6.422129 6.733623 5.038276 5.388424 2.551277 3.100882 0.000000 9.099647 4.082578 2.813342 8.977129 10.261857 7.675059 11.221493 10.395187 6.446295 5.151708 2.173004 2.783085 1.105873 2.186788 9.153982 10.761859 10.130597 7.881087 7.678560 12.045000 11.730167 10.929789 10.313204 6.697096 6.532629 5.341988 5.087118 3.101536 2.549493 1.765418 0.000000 9.901977 5.126312 4.884595 9.972926 11.420929 8.919148 12.200448 11.265414 7.467986 6.532255 2.826224 4.244368 2.200870 1.106590 9.950936 11.926340 11.501261 9.265352 9.103844 13.129644 12.536690 11.592707 11.343679 7.479407 7.329309 6.915789 6.694528 3.170079 2.622876 3.112876 2.556456 0.000000 10.098419 5.110643 4.900636 9.941545 11.380414 8.885471 12.287149 11.536697 7.437948 6.521396 2.825021 4.245577 2.201126 1.106641 9.770410 11.730076 11.531122 9.056084 9.242434 13.260080 12.537947 11.925394 11.734438 7.228976 7.508873 6.679789 6.927596 2.624864 3.165472 2.557321 3.113357 1.786445 0.000000 11.010074 5.896291 5.036169 10.883635 12.262175 9.690306 13.201576 12.389574 8.324510 7.191013 3.519043 4.744219 2.196814 1.105025 10.866227 12.678146 12.267555 9.857016 9.869181 14.107652 13.574915 12.830261 12.439996 8.313684 8.390175 7.321941 7.357530 3.824949 3.822770 2.529589 2.531298 1.785853 1.785887 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,9,11,5,6,8,10,4,12,3,1,2/CRV:11.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s2s3s11;s11;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5535660 0.1612073 0.1562805 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= 7750 NPrTT= 38580 LenC2= 6442 LenP2D= 20695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.24D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.651906932944 -655.764367681012 -0.112460748067 -655.835576342314 -0.071208661303 -655.276667304438 0.558909037876 -655.942713851259 -0.666046546821 -655.976770961432 -0.034057110173 -655.991940611887 -0.015169650455 -655.992534317635 -0.000593705748 -655.992564478544 -0.000030160909 -655.992641026600 -0.000076548056 -655.992641152798 -0.000000126197 -655.992641191600 -0.000000038802 -655.992641228608 -0.000000037008 -655.992641236828 -0.000000008220 -655.992641237990 -0.000000001162 -655.992641238038 -0.000000000048 -655.992641238047 -0.000000000009 -655.992641238 17 6.527180351317e+02 -3.271174230320e+03 1.092360313798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664965. 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= 16290 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= 6.88D-15 1.00D-09 XBig12= 1.22D+02 3.65D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 4.42D+01 1.40D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 9.53D-02 3.00D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 1.82D-05 3.97D-04. 44 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.22D-09 4.24D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 1.40D-13 4.62D-08. 1 vectors produced by pass 6 Test12= 6.88D-15 1.00D-09 XBig12= 9.84D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.754 -0.099 113.416 1.351 1.255 102.894 204.987 -7.525 200.711 -1.389 11.436 177.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.400S 2017-06-20T18:41:05.000+02:00 -18.79501 -18.75229 -18.74952 -10.01905 -9.94639 -9.94590 -9.93815 -9.90678 -9.90418 -9.90366 -9.89840 -9.89205 -9.89180 -9.88198 -0.99684 -0.92157 -0.91986 -0.73153 -0.71864 -0.71053 -0.67770 -0.64188 -0.60720 -0.55132 -0.53690 -0.52623 -0.51048 -0.48945 -0.45120 -0.43671 -0.43589 -0.43003 -0.41779 -0.39650 -0.38924 -0.37557 -0.36916 -0.36193 -0.35956 -0.35724 -0.33772 -0.32338 -0.31788 -0.31254 -0.31051 -0.29851 -0.29603 -0.29135 -0.28926 -0.28707 -0.28407 -0.25905 -0.24730 -0.21861 -0.19270 -0.03685 0.05467 0.06412 0.08094 0.08637 0.08946 0.09514 0.10468 0.10926 0.11313 0.12934 0.12975 0.13691 0.13899 0.14685 0.15287 0.15797 0.16124 0.16447 0.17530 0.17748 0.18279 0.19154 0.19563 0.20012 0.20813 0.21238 0.22127 0.22705 0.22919 0.23294 0.24000 0.24369 0.25192 0.25831 0.26207 0.26736 0.27254 0.27996 0.28935 0.30590 0.30754 0.31022 0.31876 0.32519 0.33807 0.34541 0.34987 0.36032 0.37544 0.38375 0.39581 0.40253 0.41646 0.42704 0.43135 0.44794 0.45712 0.46209 0.47598 0.48323 0.49884 0.50560 0.51041 0.52085 0.54796 0.58618 0.63150 0.66921 0.69166 0.73065 0.77619 0.84019 0.84336 0.85306 0.86819 0.88632 0.89409 0.90953 0.91699 0.94875 0.95013 0.96046 0.97076 0.98256 0.99467 1.01840 1.03179 1.04708 1.05195 1.06380 1.07687 1.09227 1.09482 1.10464 1.11514 1.13534 1.14077 1.15762 1.19368 1.20475 1.22503 1.25633 1.26434 1.28731 1.36183 1.42070 1.49006 1.65496 1.74446 1.75244 22.40000 22.45467 22.51321 22.54919 22.55628 22.59502 22.63012 22.63773 22.65951 22.66610 22.67719 41.51596 41.54862 41.55448 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278069 -0.263288 -0.244934 -0.003770 -0.481509 -0.413331 -0.453874 -0.296312 -0.384308 -0.284560 -0.486952 0.252739 -0.344749 -0.684258 0.205654 0.232397 0.216856 0.198232 0.208065 0.225898 0.225327 0.221471 0.190765 0.202086 0.248864 0.219455 0.226012 0.236709 0.238064 0.215384 0.217781 0.208231 0.207748 0.222176 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 O O O C C C C C C C C C C C -0.278069 -0.263288 -0.244934 0.201884 -0.032256 -0.007034 -0.002649 0.115923 0.066641 0.160907 -0.012178 0.252739 0.088417 -0.046103 0.00000 1.07684325e+00 1.30179700e-02 -4.06784384e-01 1.68753519e+02 -9.93705716e-02 1.13416406e+02 1.35107128e+00 1.25489568e+00 1.02894467e+02 -13.9897 -4.3339 -1.4233 0.0001 0.0010 0.0011 18.2834 21.5134 25.9199 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 17.3825 19.8895 25.5659 40.2987 48.3418 68.9830 86.4746 118.7153 125.3331 176.5350 187.7259 210.9879 227.1353 245.0245 308.4217 332.8949 409.0248 430.8056 493.4298 546.9056 567.9486 635.9415 678.9493 733.7010 734.8707 775.8045 849.5543 856.6605 865.7063 866.7456 885.5309 894.5415 907.1517 924.2338 956.6469 1000.1192 1021.9744 1045.4580 1052.4518 1054.0629 1088.3919 1098.0562 1109.2024 1111.1386 1134.5884 1138.7641 1147.8035 1167.5460 1177.8863 1217.5783 1218.3856 1246.2561 1259.0150 1278.3641 1283.7185 1284.4840 1288.1020 1308.4243 1312.5715 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1.0971 1.1003 1.0988 1.1023 1.1047 1.1057 0.0004 0.0007 0.0017 0.0040 0.0054 0.0092 0.0116 0.0208 0.0243 0.0762 0.0631 0.0847 0.0327 0.0740 0.2062 0.2325 0.3742 0.3174 0.4442 0.4617 0.3848 0.8485 1.5316 0.5219 0.3762 0.5821 0.6021 0.8905 2.1481 0.6080 1.1610 0.6950 1.1267 1.2589 1.8658 1.2692 1.3338 1.8455 1.5770 1.5605 1.5757 1.1114 2.1115 1.4527 1.3878 2.0872 1.1789 1.1714 1.0608 1.1741 1.1641 1.1519 1.1386 1.1700 1.1449 1.0680 1.4634 1.1892 1.3678 1.3464 1.3676 1.6926 1.8381 1.8602 1.3893 1.3284 1.3406 1.3691 1.3955 1.3793 1.3488 1.3419 1.4015 1.4212 1.4291 15.5078 5.5408 5.5511 5.4856 5.3938 5.5769 5.5909 5.6261 5.6294 5.6406 5.6759 5.9001 5.9357 6.0461 6.0320 6.0636 6.1218 6.1238 6.1490 6.1760 6.2118 0.0079 1.1808 0.0972 5.9700 0.8408 0.6828 1.0176 0.1816 1.6691 4.8674 6.0922 1.0022 0.0060 1.1905 16.6267 1.8243 5.5598 4.2621 4.7938 1.1688 1.1359 1.9145 4.3802 2.7452 13.3435 11.2151 0.9327 16.8017 6.6756 0.2819 7.5420 5.6704 22.7066 11.1780 66.5056 58.1588 1.8995 32.9440 40.6488 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