Gaussian 09 GINC-KIMIK2123 CBGUSER 000060241 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.0670609999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18881.inp" -scrdir="/scratch/" chk=000060241.chk nprocshared=8 mem=31GB #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 000060241 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 2 3 3 4 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 2 4 5 9 10 9 29 14 14 8 10 11 12 9 16 17 13 18 19 20 21 22 23 24 25 26 27 28 15 30 31 32 1.6174 1.618 1.5005 1.7944 1.4228 1.4251 0.9724 1.3575 1.2226 1.5557 1.5414 1.542 1.5402 1.5378 1.0987 1.0983 1.5278 1.0957 1.0959 1.0959 1.0959 1.0959 1.0957 1.0965 1.0934 1.0956 1.0943 1.0955 1.4968 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 9 1 8 8 8 10 10 11 7 7 7 9 9 16 1 1 1 3 3 8 2 2 2 7 7 18 7 7 7 20 20 21 7 7 7 23 23 24 9 9 9 26 26 27 4 4 6 14 14 14 30 30 31 1 1 1 1 1 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 10 29 14 10 11 12 11 12 12 9 16 17 16 17 17 3 8 13 8 13 13 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 15 15 30 31 32 31 32 32 103.8417 114.8817 103.3264 114.1957 104.3284 114.8733 118.7558 108.0338 123.3745 110.6285 108.2019 111.6802 108.5964 109.7694 107.8614 115.6231 107.8843 108.8096 107.9402 109.4678 106.7497 103.7326 112.4573 112.296 110.2602 107.2058 110.5485 111.7649 107.3376 108.8365 110.604 111.1834 106.9169 111.27 111.117 111.2507 107.7586 107.531 107.736 111.1241 110.831 112.5374 107.4705 108.0881 106.5432 110.4743 111.4061 111.2492 107.8868 106.8893 108.7677 125.1458 110.2237 124.6303 109.7901 109.8194 109.3673 110.6336 108.5699 108.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 2 5 9 2 2 2 4 4 4 5 5 5 1 1 1 29 29 29 1 1 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 7 7 7 16 16 16 17 17 17 1 1 1 3 3 3 8 8 8 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 2 2 2 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 9 9 9 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 14 14 14 3 8 13 3 8 13 3 8 13 7 18 19 1 8 13 6 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 3 13 1 3 13 1 3 13 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 -57.0503 177.5286 51.6307 -72.0627 53.7951 -179.9984 77.8635 -41.2627 -166.712 -173.8204 67.0533 -58.396 -48.0398 -167.166 67.3847 -63.4269 175.1337 59.756 -178.2547 -57.6325 62.7639 -0.1265 -179.999 -53.7201 67.1926 -177.3511 -172.5674 -51.6547 63.8015 68.8665 -170.2208 -54.7645 58.8115 178.3433 -63.0303 177.4195 -63.0487 55.5777 -64.8825 54.6493 173.2757 179.4763 -60.4437 59.5946 59.3484 179.4284 -60.5333 -59.557 60.523 -179.4387 51.3787 170.8081 -70.0001 174.4551 -66.1155 53.0763 -67.3902 52.0393 171.2311 46.9755 -68.2628 173.3712 -73.907 170.8547 52.4887 170.2609 55.0226 -63.3434 -55.9201 63.9813 -174.4702 57.3813 177.2827 -61.1688 177.5942 -62.5044 59.0441 -60.5545 61.3006 -179.5825 119.5721 -118.5727 0.5442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7756 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.27D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00229 0.00253 0.00329 0.00396 0.00650 0.00757 0.00890 0.01772 0.02320 0.03247 0.03383 0.04301 0.04440 0.04570 0.04930 0.05131 0.05280 0.05322 0.05393 0.05511 0.05534 0.05561 0.05651 0.06055 0.06503 0.06929 0.07210 0.07523 0.07999 0.08781 0.09099 0.09610 0.11127 0.11654 0.11843 0.12193 0.13572 0.13787 0.15076 0.15718 0.15827 0.15939 0.15987 0.15991 0.16005 0.16016 0.16040 0.16124 0.16181 0.16310 0.16468 0.16504 0.17040 0.19414 0.20539 0.22688 0.23541 0.25703 0.26895 0.27364 0.27954 0.28236 0.28570 0.29257 0.31233 0.32832 0.33821 0.33983 0.34094 0.34128 0.34142 0.34165 0.34174 0.34204 0.34230 0.34277 0.34364 0.34430 0.34466 0.34699 0.34952 0.35945 0.37296 0.38036 0.43731 0.51940 0.56433 0.70766 0.93483 RFO step: Lambda=-2.44885092D-07. 1 2 3 0.00145020 0.00000259 0.00000000 0.00000249 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 R29 R30 R31 R32 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 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 3.27177 3.41440 2.99752 3.64627 2.82302 2.76868 1.88036 2.68531 2.34562 2.95698 2.93038 2.93585 2.92721 2.91646 2.09478 2.09397 2.90442 2.08396 2.09649 2.08951 2.08904 2.09209 2.08788 2.09108 2.07942 2.08995 2.08388 2.08865 2.86042 2.08480 2.08614 2.07817 1.83039 1.99749 1.83210 2.04171 1.73394 1.99726 2.01996 1.90971 2.15048 1.92915 1.87131 1.96401 1.86343 1.92213 1.91033 2.07542 1.89107 1.89756 1.86581 1.85455 1.86997 1.83075 1.92507 1.91554 1.88579 1.93420 1.96747 1.97945 1.79918 1.90268 1.93627 1.93492 1.90595 1.93629 1.92398 1.95410 1.87720 1.88685 1.88282 1.92921 1.92011 1.94649 1.89010 1.87789 1.89855 1.94093 1.94843 1.89357 1.88578 1.88950 1.90455 2.15121 1.90893 2.22305 1.92714 1.91331 1.91386 1.87437 1.92117 1.91362 -1.03546 2.98709 0.78284 -1.18199 1.05212 -3.07283 1.39914 -0.62747 -2.80538 -2.99458 1.26200 -0.91591 -0.80526 -2.83187 1.27340 -1.06778 3.12043 1.09707 1.02837 3.08191 -1.03772 0.10523 -3.03489 -1.01532 1.11779 -3.13869 -3.04011 -0.90700 1.11971 1.14170 -3.00838 -0.98167 1.09909 3.11424 -1.04811 3.12879 -1.13925 0.98158 -1.08192 0.93323 3.05406 3.13155 -1.07416 1.02190 1.06368 3.14116 -1.04597 -1.01647 1.06101 -3.12612 0.93021 3.01677 -1.15814 3.09112 -1.10550 1.00278 -1.14854 0.93802 3.04629 0.79842 -1.19347 2.94632 -1.34725 2.94404 0.80065 2.94324 0.95135 -1.19204 -1.01216 1.09546 -3.08838 1.00174 3.10935 -1.07448 3.11782 -1.05775 1.04160 -0.95315 1.10849 -3.07299 2.18999 -2.03156 0.07015 0.00007 0.00003 0.00000 0.00006 -0.00012 -0.00018 -0.00005 -0.00007 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00009 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00016 0.00060 -0.00025 0.00036 -0.00022 -0.00071 -0.00001 -0.00042 0.00010 -0.00005 0.00009 0.00000 -0.00002 0.00038 0.00000 0.00003 0.00014 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00019 0.00010 0.00015 -0.00007 0.00015 -0.00010 -0.00018 0.00027 0.00002 -0.00027 -0.00035 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0.00080 0.00061 0.00025 0.00077 0.00059 0.00023 0.00023 0.00046 0.00051 0.00043 0.00066 0.00071 0.00094 0.00117 0.00122 0.00491 0.00429 0.00394 0.00537 0.00476 0.00440 0.00019 -0.00016 0.00007 0.00025 -0.00017 -0.00019 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00014 -0.00003 0.00002 0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00007 -0.00001 -0.00003 0.00004 -0.00024 -0.00023 0.00002 0.00049 0.00000 -0.00006 -0.00002 0.00023 -0.00014 0.00003 0.00001 0.00003 -0.00006 -0.00004 0.00002 -0.00004 0.00000 0.00010 -0.00016 0.00014 -0.00003 0.00016 -0.00019 -0.00019 0.00027 0.00011 -0.00012 0.00002 0.00020 0.00017 -0.00017 -0.00014 -0.00005 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00010 -0.00005 0.00002 -0.00003 -0.00006 0.00008 0.00001 -0.00009 0.00010 0.00010 -0.00020 0.00030 -0.00010 -0.00018 0.00005 -0.00023 -0.00002 -0.00155 -0.00170 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0.00060 -0.00001 -0.00007 -0.00008 0.00013 -0.00004 0.00007 -0.00002 -0.00002 0.00001 0.00011 -0.00021 0.00008 0.00003 0.00032 -0.00061 -0.00032 0.00065 0.00023 -0.00023 0.00013 0.00010 0.00016 -0.00004 -0.00022 -0.00010 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00012 -0.00003 -0.00006 0.00001 -0.00007 0.00012 -0.00029 0.00023 -0.00010 0.00009 0.00015 0.00014 -0.00030 0.00033 -0.00038 -0.00002 -0.00008 0.00047 -0.00032 0.00021 0.00024 -0.00030 -0.00213 -0.00227 -0.00194 0.00027 -0.00038 0.00056 -0.00029 -0.00094 0.00000 -0.00007 -0.00071 0.00022 0.00075 0.00067 0.00067 0.00061 0.00037 0.00068 0.00005 0.00059 -0.00104 -0.00134 -0.00123 -0.00091 -0.00120 -0.00110 -0.00092 -0.00121 -0.00110 -0.00020 -0.00002 -0.00033 -0.00035 -0.00017 -0.00048 -0.00036 -0.00019 -0.00049 -0.00056 -0.00056 -0.00053 -0.00041 -0.00042 -0.00039 -0.00046 -0.00047 -0.00043 0.00012 0.00005 0.00013 0.00016 0.00010 0.00017 0.00014 0.00008 0.00015 0.00117 0.00075 0.00014 0.00135 0.00093 0.00032 0.00137 0.00095 0.00035 -0.00024 0.00010 0.00010 0.00010 0.00043 0.00044 0.00095 0.00128 0.00129 0.00612 0.00599 0.00534 0.00668 0.00656 0.00591 3.27212 3.41484 2.99734 3.64688 2.82263 2.76778 1.88031 2.68485 2.34572 2.95691 2.93045 2.93580 2.92720 2.91670 2.09474 2.09401 2.90465 2.08398 2.09650 2.08950 2.08903 2.09209 2.08786 2.09108 2.07940 2.08995 2.08374 2.08873 2.86050 2.08472 2.08627 2.07812 1.82997 1.99753 1.83214 2.04192 1.73359 1.99763 2.02026 1.91032 2.15048 1.92908 1.87123 1.96414 1.86339 1.92220 1.91031 2.07539 1.89108 1.89767 1.86560 1.85462 1.87000 1.83107 1.92446 1.91522 1.88645 1.93443 1.96724 1.97958 1.79928 1.90285 1.93623 1.93469 1.90584 1.93627 1.92398 1.95410 1.87720 1.88683 1.88285 1.92919 1.92009 1.94661 1.89008 1.87783 1.89856 1.94086 1.94855 1.89328 1.88601 1.88940 1.90464 2.15136 1.90907 2.22275 1.92746 1.91293 1.91383 1.87430 1.92163 1.91330 -1.03525 2.98733 0.78253 -1.18411 1.04985 -3.07477 1.39940 -0.62785 -2.80482 -2.99487 1.26107 -0.91591 -0.80533 -2.83258 1.27363 -1.06703 3.12111 1.09774 1.02898 3.08228 -1.03704 0.10529 -3.03430 -1.01637 1.11645 -3.13992 -3.04102 -0.90821 1.11861 1.14078 -3.00959 -0.98277 1.09890 3.11422 -1.04844 3.12844 -1.13942 0.98110 -1.08228 0.93304 3.05357 3.13099 -1.07472 1.02137 1.06326 3.14074 -1.04636 -1.01693 1.06054 -3.12655 0.93032 3.01683 -1.15802 3.09129 -1.10539 1.00295 -1.14840 0.93810 3.04645 0.79959 -1.19273 2.94646 -1.34590 2.94497 0.80097 2.94462 0.95230 -1.19169 -1.01240 1.09556 -3.08827 1.00184 3.10979 -1.07404 3.11877 -1.05647 1.04289 -0.94703 1.11448 -3.06765 2.19667 -2.02501 0.07606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000024 0.008525 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 3 4 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 2 4 5 9 10 9 29 14 14 8 10 11 12 9 16 17 13 18 19 20 21 22 23 24 25 26 27 28 15 30 31 32 1.7313 1.8068 1.5862 1.9295 1.4939 1.4651 0.995 1.421 1.2413 1.5648 1.5507 1.5536 1.549 1.5433 1.1085 1.1081 1.537 1.1028 1.1094 1.1057 1.1055 1.1071 1.1049 1.1066 1.1004 1.106 1.1027 1.1053 1.5137 1.1032 1.1039 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 2 2 2 4 4 5 1 9 1 8 8 8 10 10 11 7 7 7 9 9 16 1 1 1 3 3 8 2 2 2 7 7 18 7 7 7 20 20 21 7 7 7 23 23 24 9 9 9 26 26 27 4 4 6 14 14 14 30 30 31 1 1 1 1 1 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 10 29 14 10 11 12 11 12 12 9 16 17 16 17 17 3 8 13 8 13 13 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 15 15 30 31 32 31 32 32 104.8738 114.4479 104.9718 116.9812 99.3477 114.4343 115.7353 109.4183 123.2136 110.5321 107.2182 112.5294 106.7665 110.13 109.4539 118.9125 108.3502 108.722 106.903 106.2578 107.1414 104.8941 110.2985 109.7524 108.048 110.8217 112.7275 113.4142 103.0856 109.0157 110.94 110.8627 109.2026 110.9411 110.236 111.9615 107.5554 108.1085 107.8779 110.5355 110.0144 111.5257 108.295 107.5952 108.779 111.2069 111.6368 108.4936 108.0472 108.2603 109.1225 123.255 109.3736 127.3714 110.4168 109.6244 109.656 107.3936 110.0747 109.6425 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 2 5 9 2 2 2 4 4 4 5 5 5 1 1 1 29 29 29 1 1 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 7 7 7 16 16 16 17 17 17 1 1 1 3 3 3 8 8 8 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 2 2 2 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 9 9 9 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 10 10 10 14 14 14 3 8 13 3 8 13 3 8 13 7 18 19 1 8 13 6 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 3 13 1 3 13 1 3 13 26 27 28 26 27 28 26 27 28 30 31 32 30 31 -59.3277 171.1478 44.8533 -67.7228 60.2822 -176.0604 80.1647 -35.9512 -160.7364 -171.5767 72.3074 -52.4778 -46.1383 -162.2541 72.9606 -61.1793 178.7877 62.8574 58.9212 176.5804 -59.4569 6.0294 -173.8865 -58.1737 64.0445 -179.8335 -174.1856 -51.9674 64.1546 65.4144 -172.3674 -56.2455 62.9733 178.433 -60.0523 179.2663 -65.2741 56.2407 -61.9896 53.47 174.9848 179.4246 -61.5447 58.5504 60.9442 179.975 -59.9299 -58.2394 60.7913 -179.1136 53.2969 172.8483 -66.3566 177.1083 -63.3403 57.4548 -65.8067 53.7447 174.5398 45.7459 -68.381 168.8117 -77.192 168.6812 45.8738 168.6354 54.5085 -68.2988 -57.9925 62.7651 -176.951 57.3953 178.1529 -61.5631 178.6378 -60.6046 59.6793 -54.6114 63.5116 -176.0692 125.477 -116.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.0670609999999 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617367 0.000000 2.542601 3.123255 0.000000 1.617974 2.546730 3.886607 0.000000 1.500550 2.628645 2.981346 2.619088 0.000000 2.972228 3.277678 5.502209 2.290935 3.125118 0.000000 3.151177 2.454895 3.110868 3.737547 4.491063 5.308008 0.000000 2.773576 2.953294 2.431747 3.237407 4.089461 5.276386 1.555661 0.000000 1.794389 2.678359 1.425093 2.697160 2.781465 4.653423 2.617995 1.537777 0.000000 2.618068 1.422786 3.688908 3.020354 3.924944 4.056533 1.541373 2.546659 3.045393 0.000000 4.531578 3.781199 4.514795 4.747008 5.949289 6.307997 1.542004 2.509280 3.924151 2.503904 0.000000 3.829939 2.988027 2.980716 4.862479 4.843605 6.217120 1.540164 2.561729 3.212797 2.520686 2.491333 0.000000 2.762981 4.043541 2.377612 3.135375 3.376752 5.219716 3.942737 2.519544 1.527772 4.410064 5.010467 4.616422 0.000000 2.622454 3.197906 5.104697 1.357523 3.194455 1.222577 4.768176 4.512423 4.017368 3.715436 5.662777 5.884991 4.418876 0.000000 3.903726 4.477260 6.218538 2.342674 4.572719 2.411426 5.587599 5.216518 4.960993 4.655759 6.180735 6.897967 5.081059 1.496804 0.000000 3.073051 3.384165 3.354805 2.950185 4.475632 5.101619 2.162629 1.098688 2.147722 2.817702 2.641582 3.486079 2.671694 4.154953 4.565425 0.000000 3.729775 3.937808 2.649416 4.258564 4.905749 6.350040 2.174399 1.098267 2.167183 3.489150 2.756973 2.748905 2.782700 5.563868 6.198090 1.763179 0.000000 3.528095 2.038143 4.495572 3.959582 4.666443 4.556784 2.182902 3.504645 4.057400 1.095704 2.771146 2.724826 5.473899 4.426306 5.356787 3.812223 4.329369 0.000000 2.851515 2.057188 4.356443 2.618149 4.236880 3.674154 2.190311 2.826977 3.398420 1.095851 2.718871 3.482767 4.517024 3.143913 3.816739 2.656876 3.829947 1.760751 0.000000 5.146012 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2.471777 3.106497 3.548985 5.325189 4.008576 2.564552 1.536954 4.484331 5.044525 4.720812 0.000000 2.845458 3.447279 5.421600 1.421007 3.559143 1.241251 4.983225 4.669802 4.237495 3.951545 5.841976 6.114267 4.472934 0.000000 4.135382 4.807649 6.484312 2.395308 4.889349 2.472396 5.910331 5.428183 5.153570 5.020116 6.506113 7.213530 5.045266 1.513671 0.000000 3.158342 3.486036 3.367970 3.020747 4.640201 5.112517 2.183908 1.108511 2.146038 2.813955 2.649405 3.524872 2.662641 4.249663 4.738474 0.000000 3.813975 4.071945 2.583759 4.372114 5.032336 6.440052 2.188471 1.108080 2.137106 3.511549 2.758900 2.792820 2.831165 5.716614 6.385447 1.783448 0.000000 3.628033 2.047871 4.657672 4.194883 4.835020 4.628402 2.200706 3.527558 4.179976 1.102785 2.778174 2.744596 5.558482 4.674601 5.763624 3.823894 4.361214 0.000000 2.972726 2.131309 4.488066 2.811308 4.460401 3.700439 2.204721 2.815728 3.485348 1.109417 2.702699 3.512656 4.531932 3.345623 4.189294 2.615802 3.823735 1.803260 0.000000 5.253341 4.151723 5.289168 5.608689 6.667902 6.703472 2.205485 3.493535 4.840833 2.742805 1.105719 2.772450 6.039538 6.372181 7.097930 3.685461 3.775410 2.569951 3.046863 0.000000 5.296561 4.713487 4.659125 5.658060 6.714432 7.283478 2.196308 2.754693 4.250829 3.469949 1.105470 2.782470 5.199096 6.705998 7.310620 2.983987 2.540203 3.789709 3.732635 1.783833 0.000000 4.767976 4.155163 5.074171 4.633270 6.329236 6.070195 2.219400 2.756012 4.201975 2.750093 1.107089 3.514870 5.058468 5.448854 5.885557 2.423201 3.126759 3.157852 2.491007 1.791430 1.788610 0.000000 4.590246 4.038286 3.083417 5.746409 5.560387 7.247903 2.195648 2.793562 3.540734 3.507351 2.827767 1.104860 4.815006 6.917368 7.930084 3.773233 2.540942 3.784582 4.368231 3.187359 2.625552 3.844560 0.000000 4.641817 3.457344 4.074053 5.762860 5.635795 6.741957 2.190253 3.541103 4.305971 2.810864 2.721081 1.106554 5.778995 6.657973 7.778506 4.346742 3.773866 2.561822 3.799578 2.496589 3.054959 3.754193 1.792412 0.000000 3.406989 2.703658 2.473916 4.885705 4.135980 6.023492 2.204794 2.909379 3.037063 2.783253 3.504419 1.100383 4.529111 5.923216 7.158992 3.923660 3.227581 3.042194 3.828821 3.768435 3.818270 4.382687 1.779491 1.794230 0.000000 3.013233 4.608012 2.730866 3.416334 3.193452 5.392104 4.851811 3.527249 2.194340 5.168448 6.024178 5.396656 1.105955 4.648573 5.276907 3.707721 3.813183 6.211022 5.269504 6.970753 6.215476 6.082164 5.525198 6.452049 5.001295 0.000000 3.063037 4.423757 3.435855 2.647915 3.943029 4.942551 4.263586 2.845230 2.197301 4.548233 5.107872 5.265804 1.102742 3.917639 4.212625 2.491864 3.265099 5.650829 4.323857 6.118591 5.355266 4.881924 5.454772 6.257361 5.198937 1.787410 0.000000 3.827261 5.037640 2.721594 4.131048 4.524141 6.395777 4.318031 2.790660 2.159057 5.107299 5.173032 4.909603 1.105268 5.509497 5.978549 2.944723 2.608401 6.152871 5.204139 6.220057 5.090452 5.236651 4.752816 5.998147 4.834532 1.791865 1.798946 0.000000 2.793539 3.756044 0.995046 4.282328 2.728895 5.837685 4.044081 3.309768 2.026344 4.500374 5.478472 3.861196 2.657144 5.505809 6.611197 4.133082 3.519091 5.295028 5.114036 6.200930 5.646817 5.971431 3.980730 4.855167 3.129010 2.491953 3.662853 3.023198 0.000000 4.397226 4.911335 6.517781 2.622443 5.431125 3.202924 5.552094 5.079895 5.103070 4.791996 5.910620 6.976211 5.011593 2.161807 1.103228 4.235374 5.979856 5.543028 3.829292 6.521067 6.678199 5.160114 7.634134 7.518278 7.088560 5.455971 4.094515 5.822546 6.798022 0.000000 4.374963 5.379846 6.522484 2.680434 4.945068 3.150342 6.406432 5.674649 5.207840 5.695755 7.076936 7.673552 4.785284 2.152278 1.103939 4.987187 6.540118 6.543912 4.945062 7.781164 7.777153 6.477373 8.296749 8.353167 7.559477 4.875092 3.898136 5.686748 6.550392 1.778745 0.000000 4.976274 5.472488 7.457660 3.344490 5.598654 2.638410 6.758711 6.422277 6.168151 5.714725 7.302743 8.041653 6.121133 2.149523 1.099723 5.744190 7.410144 6.320483 4.859038 7.788372 8.170477 6.655542 8.824932 8.515788 7.974558 6.299870 5.306618 7.071210 7.552546 1.805375 1.801183 0.000000 0.7482188 0.4111275 0.3611399 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= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7708 LenP2D= 24878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1068.87821244165 -1069.02599606415 -0.147783622494 -1069.08145085105 -0.055454786901 -1068.44623641374 0.635214437312 -1069.46607625170 -1.019839837968 -1069.48728426336 -0.021208011657 -1069.49259094454 -0.005306681179 -1069.49278070682 -0.000189762279 -1069.49288948487 -0.000108778055 -1069.49290132939 -0.000011844513 -1069.49297465594 -0.000073326556 -1069.49297343087 0.000001225069 -1069.49297531587 -0.000001884992 -1069.49297539173 -0.000000075861 -1069.49297546639 -0.000000074665 -1069.49297547079 -0.000000004400 -1069.49297547132 -0.000000000527 -1069.49297547134 -0.000000000018 -1069.49297547138 -0.000000000047 -1069.49297547 19 1.066682300404e+03 -5.188344009327e+03 1.715892511395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63669119e+00 -1.22547129e+00 -2.86036467e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 8 8 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 -0.032395794 0.034203190 0.014822058 -0.009344871 -0.028936753 0.047896129 -0.003958907 0.010386256 0.033616798 0.008623720 -0.020299749 -0.060693137 0.037483332 0.058713018 0.046723293 0.005415993 0.000743931 0.031548304 -0.011393709 -0.002332568 -0.002026963 0.007699308 -0.012520069 0.003794341 -0.025673870 0.007421234 -0.047515371 -0.015555655 -0.018723226 -0.009983229 0.005050351 -0.000575071 -0.000586959 0.001444857 0.001119592 0.006555036 0.013291589 -0.001049776 -0.004092318 0.035963545 -0.021395482 -0.018843373 0.006881765 -0.003642997 0.000142606 0.002860930 -0.003288799 -0.005772067 -0.004846068 0.004330121 -0.002452607 -0.001901720 -0.000924613 0.005337958 0.003914233 -0.005594861 -0.009401171 -0.002190606 -0.004236981 0.004374691 -0.005006628 0.002404013 -0.002334048 0.004171498 -0.003159031 -0.005895230 -0.005122532 0.002763618 -0.003619759 -0.002500939 -0.006846165 0.001623079 0.003238191 0.004739160 0.001396767 0.003025910 0.003660626 0.003875129 0.003543954 -0.001711945 -0.006591461 -0.007287557 -0.000747164 -0.003225022 -0.013592018 0.006471591 -0.005845218 -0.004113438 -0.002309291 -0.007028545 -0.001344342 0.002842343 -0.007578776 0.003619478 -0.001504152 0.001779065 0.060693137 0.016688044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.54742470435 -1069.54748126638 -0.000056562028 -1069.54747238268 0.000008883707 -1069.54748173589 -0.000009353211 -1069.54755107257 -0.000069336688 -1069.54755169449 -0.000000621917 -1069.54755133811 0.000000356386 -1069.54755180806 -0.000000469956 -1069.54755182883 -0.000000020766 -1069.54755182926 -0.000000000437 -1069.54755182970 -0.000000000437 -1069.54755182972 -0.000000000017 -1069.54755182972 0.000000000003 -1069.54755183 13 1.065032772306e+03 -5.093065442973e+03 1.669635231245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.492276 -18.815053 -18.795706 -18.789770 -18.776584 -18.751990 -10.048631 -10.002626 -9.962829 -9.935331 -9.923250 -9.921089 -9.912162 -9.901665 -9.881164 -6.463799 -4.681317 -4.680328 -4.677569 -1.012240 -0.967065 -0.953662 -0.930747 -0.886275 -0.767245 -0.727390 -0.698744 -0.649042 -0.633628 -0.624388 -0.599606 -0.557796 -0.523674 -0.490681 -0.469293 -0.447657 -0.440566 -0.434726 -0.427996 -0.417478 -0.414718 -0.400712 -0.387994 -0.378573 -0.374619 -0.368352 -0.362659 -0.353784 -0.352727 -0.348809 -0.337030 -0.328771 -0.326770 -0.316520 -0.306209 -0.294448 -0.288813 -0.277932 -0.259807 -0.258126 -0.246571 -0.242163 -0.226714 -0.063425 -0.057418 -0.012452 0.017039 0.042014 0.047189 0.065680 0.080833 0.089876 0.094878 0.102347 0.104333 0.114195 0.116315 0.121633 0.127643 0.132614 0.143411 0.148321 0.156103 0.158985 0.161076 0.165488 0.170999 0.178794 0.181419 0.191637 0.194305 0.208614 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74235 1.22714 0.95636 1.02441 1.03760 0.34499 1.82910 1.82926 1.82925 0.16561 0.16511 0.16561 0.55075 0.55608 0.55244 0.32397 0.18548 0.25005 1.13249 0.85926 0.94604 0.95511 1.20716 1.04793 1.12688 0.44107 0.32397 0.41643 1.13237 0.85940 0.94495 0.93477 1.12670 1.07880 1.22575 0.40124 0.29011 0.43225 1.13247 0.85929 0.94224 0.94058 1.04844 1.17009 1.17652 0.31047 0.45718 0.48573 1.13274 0.85900 0.97014 1.00926 1.16002 1.02760 1.11807 0.46796 0.40701 0.43779 1.13257 0.85910 0.98307 0.85358 1.22095 1.05770 1.08865 0.40689 0.37538 0.21627 1.17439 0.81403 0.72600 0.48656 0.85386 0.85252 0.85662 -0.03060 0.00300 -0.02122 1.17430 0.81408 0.72185 0.64332 0.90797 0.86789 0.88508 0.18468 0.07567 0.13278 1.17453 0.81385 0.72306 0.65493 0.80321 0.85229 0.83348 0.12679 0.11252 0.05217 1.17447 0.81401 0.74436 0.66107 0.86802 0.79899 0.89896 0.10567 0.11297 0.18733 1.17426 0.81426 0.72293 0.71904 0.91098 0.88610 0.90550 0.21400 0.17373 0.20481 1.17424 0.81428 0.72429 0.70078 0.88729 0.92724 0.89544 0.18985 0.18393 0.18364 1.17422 0.81427 0.72394 0.69743 0.93342 0.90862 0.87822 0.20865 0.19950 0.14929 1.17474 0.81406 0.81721 0.21912 0.77381 0.72689 0.90660 0.07415 0.12850 0.04157 1.17418 0.81434 0.72808 0.70975 0.92137 0.93594 0.88479 0.19216 0.20929 0.16150 0.50988 0.27505 0.50832 0.25229 0.51336 0.24791 0.51377 0.27461 0.50982 0.26819 0.50923 0.26729 0.51080 0.28116 0.51038 0.28105 0.51112 0.29429 0.50767 0.23012 0.50682 0.25605 0.50617 0.24739 0.50557 0.25775 0.47771 0.15386 0.50326 0.25233 0.50194 0.24417 0.50458 0.24344 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 P O O O O 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 1.264453 -0.456351 -0.426349 -0.523028 -0.589577 -0.194165 0.284840 -0.407612 -0.146843 -0.365843 -0.725606 -0.680979 -0.687547 0.323349 -0.731397 0.215065 0.239397 0.238724 0.211614 0.221994 0.223481 0.208041 0.208571 0.194593 0.262213 0.237136 0.246437 0.236678 0.368425 0.244410 0.253893 0.251982 0.00000 -8.95276094e-01 -7.85450382e-01 -2.49622654e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2756 -1.9964 -6.3448 7.0299 -98.4071 -93.0018 -103.4100 -0.3228 -11.2719 -2.7668 -0.1342 5.2712 -5.1370 -0.3228 -11.2719 -2.7668 38.0776 -0.3799 -12.4369 -2.4052 -18.3612 -37.3675 -1.8341 -5.7883 -5.5731 4.8039 -2582.3780 -1131.2000 -791.8544 -18.9650 -67.5557 -57.2504 -12.7434 16.5037 -6.7165 -650.5481 -569.1671 -330.8895 14.2868 -29.2327 -20.9542 0 -1069.5475518 5.637E-9 6.04E-5 -0.0997418,3.9189971,-3.8192553,-0.2399951,-8.3804064,-2.0570396 C01 [X(C9H17O5P1)] -0.8952761 -0.7854504 -2.4962265 @ 0.000119586 0.000118233 0.000013659 -0.000131897 -0.000120704 -0.000049540 0.000203166 -0.000048047 -0.000101181 0.000014032 -0.000130365 -0.000004875 0.000005019 -0.000008602 0.000008894 0.000032623 0.000000036 0.000042568 -0.000017823 0.000000776 -0.000023062 0.000027734 -0.000080618 -0.000037759 -0.000301866 0.000139894 0.000128534 0.000122997 0.000086376 0.000107940 0.000004785 0.000006832 0.000011014 0.000013397 0.000004689 -0.000000405 0.000093141 -0.000008813 -0.000056813 -0.000073417 0.000100770 -0.000076860 -0.000001421 -0.000005301 0.000010062 0.000011208 0.000002638 0.000015276 -0.000004181 -0.000003046 -0.000007976 -0.000006554 -0.000006249 0.000000747 -0.000015268 -0.000007608 -0.000003538 0.000005768 -0.000003952 0.000009792 0.000002286 -0.000010427 0.000005949 0.000003620 -0.000006342 0.000010257 0.000001366 -0.000003404 0.000000437 0.000000351 0.000004626 0.000002563 -0.000004457 0.000005940 -0.000002193 -0.000008238 -0.000002813 -0.000008465 -0.000024049 0.000003923 0.000002588 -0.000024956 -0.000009657 -0.000012891 -0.000065743 -0.000022367 -0.000006298 0.000005872 -0.000004603 0.000007647 0.000013511 0.000002534 0.000007551 -0.000000590 0.000005652 0.000006380 219.0670609999999 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000060241 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H17O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0670609999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21557.inp" -scrdir="/scratch/" chk=000060241-Freq.chk nprocshared=8 mem=31GB #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 000060241 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000321 0.000079 0.018740 0.004530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.8498640255 192 440 192 63 63 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 32 32 32 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 0 219.0670609999999 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731348 0.000000 2.706086 3.402112 0.000000 1.806823 2.805023 4.115242 0.000000 1.586221 2.790495 3.167258 2.895051 0.000000 3.130227 3.372203 5.835712 2.344016 3.512831 0.000000 3.241575 2.545070 3.161315 3.934843 4.626955 5.391780 0.000000 2.858499 3.074719 2.435057 3.363608 4.231265 5.353365 1.564767 0.000000 1.929523 2.906322 1.465122 2.849596 2.961626 4.861391 2.676838 1.543323 0.000000 2.734108 1.493876 3.847115 3.248085 4.117814 4.131918 1.550691 2.560315 3.164598 0.000000 4.632479 3.858901 4.539361 4.918527 6.105491 6.339068 1.553583 2.510242 3.961500 2.491626 0.000000 3.881015 3.048016 3.019418 5.061405 4.903673 6.331915 1.549015 2.589473 3.271029 2.541146 2.532992 0.000000 2.844252 4.224451 2.471777 3.106497 3.548985 5.325189 4.008577 2.564552 1.536954 4.484332 5.044525 4.720812 0.000000 2.845458 3.447279 5.421600 1.421007 3.559143 1.241250 4.983225 4.669802 4.237496 3.951544 5.841975 6.114267 4.472935 0.000000 4.135382 4.807649 6.484312 2.395308 4.889349 2.472395 5.910331 5.428183 5.153570 5.020116 6.506112 7.213530 5.045267 1.513671 0.000000 3.158342 3.486036 3.367970 3.020746 4.640201 5.112517 2.183909 1.108512 2.146038 2.813955 2.649405 3.524873 2.662641 4.249663 4.738473 0.000000 3.813975 4.071945 2.583760 4.372114 5.032336 6.440051 2.188471 1.108080 2.137106 3.511550 2.758899 2.792820 2.831165 5.716613 6.385446 1.783448 0.000000 3.628033 2.047871 4.657672 4.194883 4.835020 4.628402 2.200706 3.527557 4.179977 1.102784 2.778174 2.744596 5.558483 4.674601 5.763625 3.823895 4.361214 0.000000 2.972726 2.131309 4.488066 2.811309 4.460402 3.700439 2.204720 2.815727 3.485348 1.109416 2.702698 3.512656 4.531933 3.345623 4.189295 2.615802 3.823734 1.803260 0.000000 5.253341 4.151723 5.289168 5.608689 6.667902 6.703472 2.205485 3.493535 4.840833 2.742805 1.105720 2.772450 6.039539 6.372181 7.097930 3.685462 3.775410 2.569952 3.046863 0.000000 5.296560 4.713486 4.659125 5.658060 6.714432 7.283477 2.196308 2.754693 4.250828 3.469949 1.105469 2.782470 5.199096 6.705997 7.310619 2.983987 2.540202 3.789709 3.732634 1.783833 0.000000 4.767977 4.155163 5.074171 4.633271 6.329237 6.070195 2.219400 2.756013 4.201975 2.750093 1.107088 3.514870 5.058468 5.448854 5.885557 2.423201 3.126759 3.157852 2.491006 1.791430 1.788610 0.000000 4.590246 4.038286 3.083418 5.746409 5.560387 7.247904 2.195648 2.793562 3.540735 3.507352 2.827768 1.104860 4.815006 6.917368 7.930084 3.773233 2.540943 3.784582 4.368231 3.187359 2.625552 3.844561 0.000000 4.641816 3.457343 4.074054 5.762860 5.635794 6.741957 2.190253 3.541103 4.305972 2.810864 2.721081 1.106554 5.778995 6.657973 7.778506 4.346742 3.773867 2.561822 3.799577 2.496589 3.054959 3.754193 1.792412 0.000000 3.406988 2.703657 2.473915 4.885705 4.135980 6.023491 2.204794 2.909379 3.037063 2.783253 3.504419 1.100383 4.529111 5.923216 7.158992 3.923660 3.227581 3.042194 3.828821 3.768435 3.818269 4.382686 1.779490 1.794230 0.000000 3.013234 4.608013 2.730867 3.416334 3.193452 5.392104 4.851812 3.527250 2.194340 5.168449 6.024179 5.396657 1.105956 4.648573 5.276908 3.707722 3.813184 6.211022 5.269504 6.970754 6.215476 6.082165 5.525199 6.452050 5.001295 0.000000 3.063037 4.423757 3.435856 2.647914 3.943028 4.942550 4.263586 2.845229 2.197301 4.548233 5.107871 5.265804 1.102743 3.917638 4.212625 2.491864 3.265099 5.650829 4.323856 6.118591 5.355266 4.881924 5.454772 6.257361 5.198937 1.787410 0.000000 3.827261 5.037640 2.721594 4.131047 4.524140 6.395776 4.318031 2.790660 2.159056 5.107299 5.173031 4.909603 1.105267 5.509496 5.978549 2.944723 2.608401 6.152871 5.204139 6.220057 5.090452 5.236651 4.752817 5.998147 4.834532 1.791865 1.798946 0.000000 2.793538 3.756044 0.995045 4.282328 2.728895 5.837685 4.044081 3.309767 2.026343 4.500375 5.478472 3.861196 2.657144 5.505809 6.611198 4.133081 3.519091 5.295028 5.114036 6.200930 5.646816 5.971431 3.980731 4.855167 3.129010 2.491953 3.662853 3.023197 0.000000 4.397227 4.911335 6.517781 2.622443 5.431125 3.202924 5.552093 5.079894 5.103070 4.791996 5.910619 6.976210 5.011593 2.161807 1.103228 4.235373 5.979856 5.543028 3.829293 6.521067 6.678199 5.160114 7.634135 7.518278 7.088559 5.455971 4.094514 5.822545 6.798022 0.000000 4.374964 5.379847 6.522484 2.680434 4.945069 3.150342 6.406433 5.674649 5.207840 5.695756 7.076935 7.673552 4.785284 2.152279 1.103939 4.987187 6.540117 6.543913 4.945062 7.781164 7.777153 6.477373 8.296749 8.353167 7.559477 4.875092 3.898136 5.686748 6.550392 1.778745 0.000000 4.976275 5.472488 7.457660 3.344490 5.598654 2.638410 6.758711 6.422277 6.168152 5.714725 7.302742 8.041653 6.121133 2.149523 1.099722 5.744190 7.410143 6.320483 4.859038 7.788372 8.170476 6.655542 8.824932 8.515788 7.974557 6.299870 5.306617 7.071210 7.552546 1.805375 1.801183 0.000000 C9H17O5P 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 0 219.0670609999999 AuxInfo=1/0/N:15,11,12,13,8,10,14,7,9,6,3,5,2,4,1/E:(2,3)/CRV:7.3,10.1,12.1,15.4/rA:32P4OOOO1O1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s1s3s8;s2s7;s7;s7;s9;s4s6;s14;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7482186 0.4111275 0.3611399 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= 8256 NPrTT= 40835 LenC2= 7708 LenP2D= 24878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1068.93244157498 -1069.04303459958 -0.110593024603 -1068.87142409562 0.171610503955 -1068.53369078360 0.337733312023 -1069.53906383407 -1.005373050465 -1069.53332351241 0.005740321656 -1069.54665596801 -0.013332455599 -1069.54722056053 -0.000564592520 -1069.54732582884 -0.000105268316 -1069.54735072473 -0.000024895885 -1069.54735251001 -0.000001785285 -1069.54752658208 -0.000174072065 -1069.54752477258 0.000001809502 -1069.54752737302 -0.000002600440 -1069.54752747469 -0.000000101670 -1069.54752754788 -0.000000073195 -1069.54752755341 -0.000000005529 -1069.54752755435 -0.000000000940 -1069.54752755445 -0.000000000103 -1069.54752755447 -0.000000000016 -1069.54752755 20 1.065032848802e+03 -5.093065326567e+03 1.669635086185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 4160749568 MDV= 3988964699 LenX= 3988964699 LenY= 3988927394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.21D-15 1.01D-09 XBig12= 1.65D+02 4.05D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.21D-15 1.01D-09 XBig12= 8.47D+01 1.50D+00. 96 vectors produced by pass 2 Test12= 8.21D-15 1.01D-09 XBig12= 1.83D-01 7.03D-02. 96 vectors produced by pass 3 Test12= 8.21D-15 1.01D-09 XBig12= 8.40D-05 8.53D-04. 56 vectors produced by pass 4 Test12= 8.21D-15 1.01D-09 XBig12= 6.20D-09 8.15D-06. 7 vectors produced by pass 5 Test12= 8.21D-15 1.01D-09 XBig12= 3.22D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 8.21D-15 1.01D-09 XBig12= 1.92D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.616 1.824 134.443 -0.047 -1.821 123.812 234.072 5.078 234.834 13.182 -10.630 242.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.800S 2017-05-26T17:05:25.000+02:00 -76.49227 -18.81507 -18.79572 -18.78976 -18.77659 -18.75199 -10.04864 -10.00260 -9.96283 -9.93534 -9.92325 -9.92109 -9.91216 -9.90167 -9.88117 -6.46379 -4.68131 -4.68032 -4.67756 -1.01225 -0.96706 -0.95366 -0.93075 -0.88627 -0.76725 -0.72739 -0.69875 -0.64904 -0.63363 -0.62439 -0.59960 -0.55779 -0.52367 -0.49068 -0.46930 -0.44766 -0.44057 -0.43472 -0.42800 -0.41748 -0.41472 -0.40071 -0.38800 -0.37858 -0.37462 -0.36835 -0.36266 -0.35379 -0.35273 -0.34882 -0.33703 -0.32877 -0.32677 -0.31652 -0.30621 -0.29445 -0.28881 -0.27793 -0.25981 -0.25813 -0.24657 -0.24217 -0.22671 -0.06343 -0.05742 -0.01245 0.01706 0.04201 0.04720 0.06568 0.08083 0.08988 0.09488 0.10235 0.10433 0.11419 0.11630 0.12164 0.12764 0.13260 0.14341 0.14832 0.15610 0.15899 0.16107 0.16548 0.17099 0.17879 0.18142 0.19164 0.19430 0.20861 0.21802 0.22164 0.22432 0.23996 0.24282 0.24853 0.25633 0.26874 0.28116 0.29312 0.30117 0.30699 0.32209 0.33314 0.34180 0.34789 0.36290 0.37558 0.38101 0.39504 0.39976 0.41148 0.42774 0.44313 0.45580 0.48417 0.48926 0.49896 0.50084 0.52639 0.53061 0.55137 0.57735 0.60169 0.61217 0.64200 0.65321 0.68363 0.69734 0.71813 0.75951 0.77855 0.80115 0.81379 0.83278 0.84118 0.84924 0.85780 0.88296 0.89793 0.90915 0.93209 0.95405 0.95866 0.97238 0.98052 1.00726 1.03351 1.03698 1.05760 1.06514 1.07540 1.08661 1.08863 1.10764 1.13446 1.14316 1.15310 1.16169 1.19028 1.20985 1.25476 1.26732 1.31695 1.36219 1.39806 1.53976 1.59137 1.62707 1.70032 1.73353 4.68526 4.74328 4.78098 6.31786 22.34154 22.45807 22.52427 22.59265 22.60905 22.61909 22.63710 22.65827 22.67438 41.44919 41.48907 41.50340 41.50965 41.52961 166.69004 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 P O O O O 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 1.264514 -0.456362 -0.426394 -0.523032 -0.589560 -0.194117 0.284444 -0.407568 -0.146543 -0.365755 -0.725591 -0.680876 -0.687691 0.323250 -0.731383 0.215032 0.239393 0.238732 0.211606 0.222019 0.223503 0.208055 0.208579 0.194590 0.262197 0.237139 0.246436 0.236680 0.368417 0.244413 0.253893 0.251979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O O O C C C C C C C C C 1.264514 -0.456362 -0.057976 -0.523032 -0.589560 -0.194117 0.284444 0.046857 -0.146543 0.084584 -0.072014 -0.015510 0.032564 0.323250 0.018902 0.00000 8.18919392e-01 -7.60679365e-01 2.52992447e+00 1.52615765e+02 1.82427788e+00 1.34442617e+02 -4.66827918e-02 -1.82082974e+00 1.23812115e+02 -13.5484 0.0016 0.0017 0.0020 5.8090 10.2272 35.5746 40.5476 67.4721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3274 40.5409 67.3690 81.3127 84.7998 129.2246 136.5126 162.9074 187.6139 189.9387 226.1950 231.9683 243.7741 252.2305 254.7740 263.1370 299.9246 311.6614 319.0709 361.6461 387.6970 398.0469 419.4907 432.2437 450.3886 484.7608 519.5836 553.9693 576.2916 609.0984 624.8588 680.8554 763.5974 814.9559 836.5643 890.6306 894.1430 914.0383 937.5025 943.0500 968.8708 975.5077 994.7151 1013.6042 1040.0145 1053.1893 1069.8389 1090.1006 1110.2274 1158.8127 1179.4467 1189.3871 1210.5016 1275.0950 1308.4921 1317.4281 1342.4974 1355.7581 1378.3818 1378.7187 1388.1757 1399.7015 1428.7142 1449.8133 1452.2638 1453.5802 1458.8319 1461.7490 1469.5933 1475.0415 1479.8316 1483.8075 1675.1373 2970.6561 2976.4995 2979.9163 2984.7156 2986.1611 3008.5946 3040.3174 3065.5406 3072.1654 3077.2185 3079.2616 3084.6981 3099.3947 3103.1227 3117.8452 3141.7562 3508.2309 5.3626 2.9664 4.0643 1.6692 2.2794 2.3596 7.4338 3.5337 3.3184 1.4660 2.7767 1.5841 2.5236 1.7883 2.8728 1.5708 3.0187 4.7984 3.4492 3.7825 2.1380 2.5739 3.8874 1.4146 2.2547 3.4746 3.7169 3.0836 4.5641 5.0209 7.3635 8.7268 3.6932 3.9775 6.9126 2.2090 1.9907 1.8143 1.8460 2.4313 1.9198 2.0247 1.6165 1.4258 1.6731 6.9039 2.4679 2.1246 1.7529 3.1800 1.9827 2.0340 1.8206 1.9488 1.4793 1.6083 1.3687 1.4087 1.2209 1.1956 1.1947 1.2008 1.0812 1.0553 1.0507 1.0652 1.0544 1.0490 1.0673 1.0524 1.0552 1.0635 10.4117 1.0367 1.0585 1.0582 1.0370 1.0425 1.0359 1.1017 1.0990 1.0997 1.0991 1.0999 1.1000 1.0974 1.0993 1.0976 1.1016 1.0656 0.0039 0.0029 0.0109 0.0065 0.0097 0.0232 0.0816 0.0553 0.0688 0.0312 0.0837 0.0502 0.0884 0.0670 0.1099 0.0641 0.1600 0.2746 0.2069 0.2915 0.1893 0.2403 0.4030 0.1557 0.2695 0.4811 0.5912 0.5575 0.8931 1.0975 1.6939 2.3835 1.2688 1.5564 2.8503 1.0324 0.9377 0.8931 0.9560 1.2740 1.0618 1.1352 0.9424 0.8631 1.0662 4.5119 1.6643 1.4875 1.2730 2.5159 1.6250 1.6953 1.5718 1.8668 1.4923 1.6446 1.4534 1.5255 1.3667 1.3390 1.3564 1.3861 1.3003 1.3070 1.3056 1.3261 1.3222 1.3206 1.3581 1.3491 1.3615 1.3796 17.2136 5.3903 5.5252 5.5364 5.4431 5.4770 5.5248 6.0000 6.0852 6.1151 6.1321 6.1448 6.1672 6.2111 6.2371 6.2862 6.4063 7.7271 0.5657 2.3598 1.4637 0.1995 0.2838 2.2854 1.3221 2.8031 15.8531 13.5406 7.1602 1.1592 1.3549 2.5855 11.7435 1.5231 4.2149 6.2464 1.3819 2.6752 1.6241 9.0300 53.8433 155.3296 25.4806 5.8437 9.7405 4.1483 22.6058 79.1220 12.2802 106.7152 4.3336 82.5336 275.9100 12.2175 22.0461 13.5700 63.2585 58.5511 19.4927 59.2400 17.7820 4.5071 6.1236 93.5045 70.3586 31.9101 34.6609 383.0077 9.1247 2.6322 16.9895 4.5123 12.6450 22.5179 15.4223 8.4816 19.6416 52.0247 17.8053 21.6745 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