Gaussian 09 GINC-KIMIK2028 CBGUSER 000274420 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18352.inp" -scrdir="/scratch/" chk=000274420.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 18 11 19 10 11 6 7 10 11 8 12 13 9 14 15 9 16 17 1.3741 0.9975 1.3706 0.9992 1.2042 1.2079 1.5639 1.561 1.527 1.5241 1.5049 1.1121 1.1062 1.5056 1.1104 1.1058 1.3383 1.0782 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 9 7 7 8 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 16 8 17 17 3 5 5 4 5 5 112.7104 112.1413 105.4753 109.9455 108.8034 109.4849 114.09 108.9603 104.8063 111.064 112.0989 111.1516 112.0784 105.7733 104.8456 111.5361 111.8479 111.3276 111.8085 105.6199 112.4191 119.8161 127.763 112.4419 119.8377 127.7198 120.4321 110.1286 129.4236 119.9091 112.3286 127.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 12 12 13 13 5 5 14 14 15 15 6 6 16 16 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 3 5 4 5 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 2 4 2 4 2 4 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7 17 1.7975 -179.5122 -1.55 179.9001 1.0426 -119.074 122.8414 118.9901 -1.1265 -119.2111 -121.755 118.1284 0.0437 -0.7293 -121.3334 120.6265 -118.9859 120.41 2.3699 118.6206 -1.9835 -120.0236 173.4757 -7.9863 -71.089 107.4491 54.3168 -127.1451 121.8826 -56.5278 4.4311 -173.9793 -118.249 63.3405 -1.0506 179.3939 119.0076 -60.5479 -122.8627 57.5818 0.1099 -179.6267 120.852 -58.8846 -121.2718 58.9916 0.6086 -179.6802 -179.8792 -0.1681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3286 LenP2D= 12013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.44D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00224 0.00537 0.01036 0.01287 0.01808 0.02019 0.02077 0.03513 0.04175 0.04528 0.04786 0.05314 0.05513 0.05729 0.06003 0.07169 0.07870 0.08235 0.08983 0.10014 0.12988 0.14731 0.15996 0.16040 0.16487 0.17815 0.22095 0.22884 0.24741 0.25789 0.27304 0.28040 0.28401 0.30411 0.31757 0.32318 0.32594 0.32931 0.33114 0.33271 0.36256 0.36808 0.36959 0.47170 0.48164 0.48638 0.50276 0.54024 0.86012 1.01925 RFO step: Lambda=-4.54568535D-09. 1 2 3 0.00769425 0.00003126 0.00000000 0.00002519 0.00000872 0.00000872 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64524 1.88038 2.64648 1.88007 2.35603 2.35530 2.98419 2.98142 2.89767 2.90162 2.86673 2.09162 2.08904 2.86630 2.08872 2.09171 2.56209 2.06808 2.06809 1.91493 1.91308 1.85257 1.91828 1.92628 1.93795 1.92051 1.90788 1.81647 1.94841 1.91169 1.95198 1.96742 1.86906 1.81702 1.94976 1.90721 1.97021 1.95603 1.86446 1.96616 2.12764 2.18937 1.96558 2.12891 2.18851 2.13539 1.92855 2.21797 2.13471 1.92606 2.22168 -0.02816 -3.11909 -0.03416 -3.13719 0.09908 -2.00929 2.20684 2.19613 0.08776 -1.97930 -1.98145 2.19336 0.12631 -0.10870 -2.24006 1.98380 -2.19291 1.95891 -0.10041 1.97562 -0.15575 -2.21507 1.27739 -1.81054 -2.96134 0.23391 -0.83928 2.35597 -3.05504 0.12752 1.18934 -1.91128 -0.94322 2.23934 -0.05315 3.09385 2.05283 -1.08335 -2.12312 1.02388 0.08197 -3.07924 2.19977 -0.96144 -1.97721 1.14477 -0.01874 -3.13993 3.11721 -0.00398 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00015 0.00011 0.00020 -0.00016 -0.00017 -0.00010 0.00012 -0.00006 0.00013 -0.00009 -0.00003 0.00001 0.00000 -0.00006 0.00002 0.00032 -0.00031 0.00049 -0.00038 0.00004 -0.00015 0.00024 0.00005 -0.00035 0.00075 -0.00034 -0.00034 0.00025 0.00016 0.00008 -0.00083 0.00032 0.00006 0.00016 -0.00003 -0.00012 0.00018 -0.00015 -0.00001 0.00001 -0.00017 0.00017 0.00002 0.00001 -0.00005 -0.00030 -0.00057 0.00026 0.00086 -0.00825 -0.00932 -0.00870 -0.00868 -0.00975 -0.00913 -0.00875 -0.00982 -0.00920 0.00822 0.00898 0.00877 0.00861 0.00937 0.00916 0.00901 0.00978 0.00956 -0.00344 -0.00372 -0.00347 -0.00375 -0.00376 -0.00404 0.00411 0.00475 0.00341 0.00404 0.00395 0.00458 0.00541 0.00441 0.00601 0.00502 0.00586 0.00487 -0.00530 -0.00432 -0.00540 -0.00442 -0.00570 -0.00472 -0.00008 -0.00109 0.00096 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00014 0.00002 -0.00006 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00007 0.00002 0.00014 0.00009 -0.00016 -0.00012 0.00003 0.00010 0.00000 0.00000 0.00011 -0.00014 -0.00007 0.00005 -0.00008 0.00001 -0.00017 0.00017 0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00005 -0.00007 -0.00009 -0.00020 0.00013 0.00020 -0.00187 -0.00207 -0.00198 -0.00197 -0.00217 -0.00208 -0.00179 -0.00199 -0.00190 0.00185 0.00207 0.00207 0.00175 0.00197 0.00198 0.00190 0.00212 0.00213 -0.00088 -0.00100 -0.00086 -0.00098 -0.00110 -0.00121 0.00083 0.00090 0.00082 0.00089 0.00108 0.00114 0.00125 0.00095 0.00137 0.00107 0.00126 0.00096 -0.00117 -0.00099 -0.00132 -0.00114 -0.00130 -0.00112 -0.00005 -0.00024 0.00025 0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00012 0.00024 0.00022 -0.00022 -0.00020 -0.00013 0.00015 -0.00009 0.00016 -0.00011 -0.00004 0.00001 0.00001 -0.00005 0.00009 0.00032 -0.00016 0.00059 -0.00053 -0.00007 -0.00013 0.00030 0.00006 -0.00034 0.00087 -0.00047 -0.00042 0.00026 0.00009 0.00010 -0.00100 0.00050 0.00007 0.00016 -0.00002 -0.00014 0.00022 -0.00018 -0.00002 0.00000 -0.00019 0.00021 0.00004 0.00005 -0.00012 -0.00039 -0.00077 0.00039 0.00106 -0.01012 -0.01139 -0.01068 -0.01066 -0.01192 -0.01121 -0.01054 -0.01181 -0.01110 0.01006 0.01105 0.01084 0.01036 0.01135 0.01113 0.01092 0.01190 0.01169 -0.00432 -0.00471 -0.00435 -0.00474 -0.00486 -0.00525 0.00493 0.00564 0.00424 0.00494 0.00502 0.00573 0.00665 0.00536 0.00737 0.00608 0.00712 0.00583 -0.00647 -0.00531 -0.00673 -0.00557 -0.00699 -0.00583 -0.00013 -0.00133 0.00122 0.00001 2.64531 1.88036 2.64647 1.88009 2.35598 2.35532 2.98431 2.98166 2.89788 2.90140 2.86654 2.09149 2.08919 2.86621 2.08887 2.09160 2.56205 2.06809 2.06810 1.91487 1.91317 1.85289 1.91812 1.92687 1.93742 1.92044 1.90775 1.81677 1.94847 1.91135 1.95285 1.96694 1.86864 1.81728 1.94985 1.90731 1.96921 1.95653 1.86453 1.96633 2.12762 2.18923 1.96580 2.12874 2.18849 2.13539 1.92836 2.21818 2.13474 1.92611 2.22156 -0.02856 -3.11986 -0.03377 -3.13613 0.08896 -2.02068 2.19616 2.18547 0.07584 -1.99051 -1.99199 2.18156 0.11521 -0.09863 -2.22901 1.99464 -2.18255 1.97026 -0.08928 1.98653 -0.14384 -2.20338 1.27308 -1.81525 -2.96569 0.22917 -0.84414 2.35072 -3.05011 0.13316 1.19358 -1.90634 -0.93820 2.24507 -0.04650 3.09921 2.06020 -1.07727 -2.11600 1.02971 0.07550 -3.08454 2.19303 -0.96701 -1.98420 1.13894 -0.01887 -3.14126 3.11843 -0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.024833 0.007694 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.334690e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 18 11 19 10 11 6 7 10 11 8 12 13 9 14 15 9 16 17 1.3998 0.9951 1.4005 0.9949 1.2468 1.2464 1.5792 1.5777 1.5334 1.5355 1.517 1.1068 1.1055 1.5168 1.1053 1.1069 1.3558 1.0944 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 9 7 7 8 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 16 8 17 17 3 5 5 4 5 5 109.7171 109.6113 106.1444 109.9093 110.3675 111.0363 110.0368 109.3136 104.076 111.6356 109.5318 111.8401 112.7246 107.0892 104.1075 111.7128 109.2753 112.8845 112.072 106.8256 112.6529 121.9048 125.4415 112.6194 121.9778 125.3922 122.3489 110.4977 127.0804 122.3096 110.3549 127.2931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 12 12 13 13 5 5 14 14 15 15 6 6 16 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 5 4 5 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 2 4 2 4 2 4 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7 -1.6137 -178.7107 -1.9572 -179.7477 5.6771 -115.1238 126.4425 125.8289 5.0281 -113.4056 -113.5286 125.6705 7.2368 -6.2278 -128.3459 113.6636 -125.6444 112.2374 -5.7531 113.1946 -8.9235 -126.9141 73.1892 -103.7365 -169.6723 13.402 -48.0872 134.9871 -175.0409 7.3065 68.1444 -109.5082 -54.0426 128.3048 -3.0453 177.2648 117.6184 -62.0715 -121.6458 58.6643 4.6963 -176.4273 126.0373 -55.0863 -113.286 65.5904 -1.0738 -179.9046 178.6031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.379600 0.000000 2.239340 4.600196 0.000000 3.373014 2.233513 3.867935 0.000000 2.379911 2.405956 2.473291 2.456699 0.000000 3.743299 3.504078 2.880903 3.033685 1.563884 0.000000 2.992076 2.688546 3.429474 3.750135 1.560989 2.486999 0.000000 4.619408 4.087859 3.854174 4.284962 2.431720 1.504881 2.365639 0.000000 4.312553 3.745070 4.084352 4.582694 2.430636 2.364682 1.505638 1.338254 0.000000 1.374127 3.447085 1.204208 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85944 0.94944 0.87773 1.04990 1.22819 1.18969 0.26234 0.45020 0.41562 1.13231 0.85943 0.95133 0.87189 1.24788 1.01494 1.20433 0.48875 0.23385 0.41383 1.13246 0.85920 0.97643 0.82792 1.22899 1.06558 1.11493 0.39422 0.23433 0.34541 1.13245 0.85921 0.97434 0.82901 1.03786 1.26795 1.10584 0.32276 0.39313 0.27524 1.17429 0.81387 0.72904 0.56605 0.87243 0.84995 0.89668 -0.01808 -0.02409 -0.06250 1.17426 0.81416 0.72404 0.69397 0.86449 0.92950 0.88571 0.10478 0.22922 0.13497 1.17426 0.81414 0.72548 0.69253 0.85699 0.94911 0.87436 0.09675 0.22336 0.12410 1.17444 0.81418 0.75918 0.46326 0.88374 0.78862 0.92732 0.11986 0.22011 0.06182 1.17444 0.81418 0.75881 0.46374 0.88149 0.78485 0.93375 0.11544 0.21081 0.07974 1.17459 0.81385 0.80997 0.21087 0.85949 0.84337 0.76167 0.12479 0.13730 0.14747 1.17458 0.81385 0.81024 0.21101 0.75973 0.90113 0.80455 0.16397 0.12174 0.11267 0.50332 0.23350 0.51043 0.24642 0.50223 0.21471 0.51166 0.25683 0.52038 0.23463 0.52059 0.23513 0.46868 0.14637 0.46742 0.14662 0.7610 -0.8473 2.1758 2.4559 -57.5980 -62.3978 -64.4844 -0.0809 -5.9000 -0.4612 3.8954 -0.9045 -2.9910 -0.0809 -5.9000 -0.4612 -36.4001 -52.1241 7.0699 1.0845 12.0951 14.8395 4.2095 10.2760 15.8237 -3.0267 -699.0752 -564.5923 -371.6343 -47.5907 -39.2982 -28.4287 -27.6805 -6.9753 -7.2187 -259.0131 -177.5340 -183.8311 11.6022 -25.8555 -19.8638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.110503 0.000000 2.319804 3.647673 0.000000 3.536736 2.319617 4.733217 0.000000 2.411208 2.411408 2.492185 2.496037 0.000000 3.059078 3.795396 3.444383 2.886155 1.579165 0.000000 3.793947 3.006944 2.904958 3.489608 1.577699 2.523576 0.000000 4.423210 4.614650 4.162417 3.780101 2.441383 1.517011 2.391791 0.000000 4.721735 4.286390 3.942801 4.036029 2.440555 2.392453 1.516779 1.355800 0.000000 1.399802 2.826007 1.246759 3.561404 1.533379 2.548369 2.564602 3.581862 3.592367 0.000000 2.772818 1.400455 3.595476 1.246372 1.535474 2.557201 2.550851 3.477261 3.469084 2.503267 0.000000 2.864447 4.475895 3.283398 3.733666 2.237799 1.106838 3.250305 2.185340 3.133705 2.545405 3.349129 0.000000 3.357784 3.900379 4.307198 2.348098 2.209781 1.105474 3.310271 2.195237 3.166435 3.234641 2.519543 1.779406 0.000000 4.375600 2.676116 3.639905 3.427436 2.236314 3.342496 1.105301 3.192808 2.196862 3.263688 2.553878 4.201121 3.900647 0.000000 3.907421 3.485648 2.356181 4.413217 2.206192 3.215544 1.106884 3.107474 2.188053 2.526249 3.328658 3.656410 4.146841 1.776276 0.000000 5.296952 5.647577 5.112025 4.544370 3.492855 2.292124 3.446077 1.094379 2.180972 4.563551 4.439799 2.703779 2.698198 4.194381 4.105454 0.000000 5.775086 5.121811 4.764991 4.950601 3.491886 3.446575 2.292701 2.180501 1.094387 4.580637 4.426544 4.132965 4.165795 2.682949 2.727368 2.624237 0.000000 0.995054 3.828135 2.405605 4.498961 3.285503 3.919193 4.524758 5.232686 5.493083 1.972163 3.708234 3.541076 4.281470 5.126240 4.433906 6.080692 6.511276 0.000000 3.791395 0.994888 4.600308 2.403607 3.285566 4.521236 3.885890 5.353973 5.072501 3.742591 1.971386 5.241774 4.422820 3.407100 4.433179 6.335041 5.868557 4.480540 0.000000 1.3504887 1.1168537 0.8594050 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= 125 125 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3280 LenP2D= 11966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.53D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.440089866379 -571.360703941637 0.079385924741 -571.624346771247 -0.263642829610 -571.608615402624 0.015731368623 -571.694884875713 -0.086269473089 -571.733181684312 -0.038296808600 -571.733300695107 -0.000119010795 -571.733456484054 -0.000155788946 -571.733461784806 -0.000005300752 -571.733462848421 -0.000001063615 -571.733385828106 0.000077020315 -571.733385977522 -0.000000149416 -571.733385951335 0.000000026187 -571.733386001767 -0.000000050432 -571.733386007110 -0.000000005343 -571.733386007311 -0.000000000201 -571.733386007315 -0.000000000004 -571.733386007334 -0.000000000018 -571.733386007 18 5.697891121817e+02 -2.613234818680e+03 8.351382324542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99406027e-01 -3.33367218e-01 8.56041780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013092375 -0.017392199 0.020426017 0.010126753 -0.017174393 0.023903687 -0.007430370 0.057598258 -0.038003574 -0.033269709 -0.013344951 -0.058959525 0.004336616 0.003264414 -0.006683738 -0.002237563 0.003907485 -0.011939365 0.001680652 -0.003643147 0.014497743 -0.002727594 -0.000324593 -0.012348124 -0.003989306 -0.001837600 0.011455832 0.007307868 -0.040980857 0.022067033 0.019217304 0.013503367 0.040227203 -0.000640622 -0.002684162 0.002312144 -0.000721644 -0.000739544 0.000223587 -0.002748420 0.003902448 -0.003152859 -0.000716495 0.001019595 0.000237999 0.010294439 0.004436504 -0.003432964 0.010219188 0.003758177 0.004869197 0.004830701 0.000459483 -0.002783276 -0.000439425 0.006271718 -0.002917016 0.058959525 0.017274435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.746889244961 -571.746929397584 -0.000040152623 -571.746929257057 0.000000140527 -571.746929583172 -0.000000326115 -571.746929627375 -0.000000044203 -571.746929641270 -0.000000013895 -571.746929642273 -0.000000001003 -571.746929642342 -0.000000000069 -571.746929642354 -0.000000000011 -571.746929642359 -0.000000000005 -571.746929642 10 5.691873318320e+02 -2.600479610631e+03 8.291295777469e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.823333 -18.822000 -18.781691 -18.780678 -10.052204 -10.050958 -9.958986 -9.914120 -9.913115 -9.906835 -9.906315 -1.034150 -1.026908 -0.951550 -0.950416 -0.792343 -0.703190 -0.656948 -0.597912 -0.595261 -0.520527 -0.499133 -0.484898 -0.462524 -0.429729 -0.426513 -0.412777 -0.390973 -0.373222 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85937 0.95369 0.89045 1.01189 1.23082 1.20338 0.22692 0.46433 0.44146 1.13236 0.85937 0.95353 0.88960 1.22031 1.06626 1.15987 0.46085 0.27904 0.39516 1.13255 0.85913 0.97915 0.85031 1.27723 1.03715 1.05909 0.43289 0.28939 0.29728 1.13255 0.85913 0.97933 0.84952 1.05789 1.21386 1.10177 0.37196 0.34903 0.29705 1.17434 0.81386 0.72745 0.58252 0.86751 0.83965 0.88958 -0.00457 -0.02279 -0.04386 1.17429 0.81415 0.72636 0.69324 0.86792 0.92990 0.86978 0.10964 0.20388 0.13323 1.17429 0.81415 0.72567 0.69525 0.84316 0.93755 0.88891 0.08665 0.22472 0.13839 1.17448 0.81420 0.75911 0.47777 0.86927 0.78531 0.92277 0.08454 0.23048 0.08617 1.17448 0.81420 0.75893 0.47835 0.89418 0.77619 0.90716 0.13585 0.21231 0.05283 1.17469 0.81387 0.81051 0.23817 0.85346 0.79562 0.76995 0.11709 0.15135 0.13100 1.17469 0.81386 0.81047 0.23803 0.72677 0.90995 0.78115 0.16533 0.12403 0.10673 0.51073 0.25727 0.50472 0.22656 0.51083 0.25191 0.50421 0.22744 0.51317 0.25057 0.51327 0.25040 0.47186 0.14372 0.47198 0.14393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.414661 -0.416348 -0.214167 -0.212097 0.176312 -0.522401 -0.528735 -0.204107 -0.204494 0.144280 0.148982 0.232001 0.268728 0.237268 0.268348 0.236260 0.236328 0.384419 0.384085 0.00000 -1.82091228e-01 -1.00042632e-01 4.15543298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4628 -0.2543 0.1056 0.5385 -54.7403 -63.6248 -67.0055 3.3879 2.9267 -9.8594 7.0499 -1.8346 -5.2153 3.3879 2.9267 -9.8594 -47.5930 -25.9783 -23.1193 -19.3649 11.8305 -6.4749 3.8318 3.5251 3.1793 4.5451 -699.8336 -589.7266 -399.3022 -58.7222 51.2818 -7.7212 -91.1902 42.6544 -29.4914 -236.7633 -204.7875 -185.8429 -23.0357 15.3853 -1.9764 0 -571.7469296 5.308E-9 1.071E-5 5.2414456,-1.363996,-3.8774496,2.5188057,2.1758988,-7.3302411 C01 [X(C7H8O4)] -0.1820912 -0.1000426 0.0415543 @ -0.000007362 0.000004669 0.000011987 -0.000002121 -0.000000943 0.000009041 0.000003556 -0.000017381 0.000001170 -0.000007823 0.000009365 -0.000003498 -0.000020547 0.000020517 -0.000036162 0.000004098 -0.000016930 0.000009702 0.000016656 0.000007784 0.000016624 -0.000004090 0.000006726 0.000001402 0.000002460 -0.000006445 -0.000014237 0.000000452 0.000013654 0.000024184 0.000016447 -0.000012079 -0.000012712 -0.000007252 0.000002777 0.000008431 -0.000004045 0.000005994 -0.000003390 0.000005785 -0.000009583 -0.000010592 0.000007199 -0.000008955 0.000000570 -0.000004235 0.000001799 -0.000005886 0.000003592 -0.000001527 -0.000005289 -0.000004887 0.000001262 0.000014360 0.000002118 -0.000000705 -0.000005705 148.0725 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000274420 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4599.inp" -scrdir="/scratch/" chk=000274420-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000041 0.070612 0.029485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.4158016173 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.110503 0.000000 2.319804 3.647674 0.000000 3.536736 2.319616 4.733217 0.000000 2.411208 2.411408 2.492186 2.496037 0.000000 3.059077 3.795395 3.444383 2.886154 1.579164 0.000000 3.793947 3.006944 2.904959 3.489607 1.577699 2.523576 0.000000 4.423210 4.614650 4.162417 3.780101 2.441382 1.517011 2.391791 0.000000 4.721735 4.286389 3.942801 4.036028 2.440554 2.392453 1.516778 1.355800 0.000000 1.399802 2.826007 1.246759 3.561404 1.533379 2.548368 2.564602 3.581862 3.592367 0.000000 2.772817 1.400454 3.595476 1.246372 1.535474 2.557200 2.550851 3.477261 3.469084 2.503268 0.000000 2.864448 4.475896 3.283398 3.733666 2.237800 1.106838 3.250306 2.185340 3.133705 2.545405 3.349129 0.000000 3.357785 3.900379 4.307199 2.348098 2.209782 1.105474 3.310271 2.195237 3.166435 3.234642 2.519544 1.779406 0.000000 4.375599 2.676115 3.639905 3.427436 2.236313 3.342495 1.105300 3.192808 2.196861 3.263688 2.553877 4.201120 3.900647 0.000000 3.907422 3.485648 2.356182 4.413217 2.206192 3.215543 1.106884 3.107474 2.188052 2.526248 3.328658 3.656410 4.146841 1.776275 0.000000 5.296951 5.647576 5.112024 4.544369 3.492854 2.292124 3.446077 1.094379 2.180972 4.563550 4.439799 2.703779 2.698197 4.194380 4.105453 0.000000 5.775086 5.121811 4.764991 4.950600 3.491886 3.446575 2.292701 2.180501 1.094387 4.580637 4.426544 4.132964 4.165795 2.682949 2.727368 2.624237 0.000000 0.995054 3.828135 2.405605 4.498961 3.285503 3.919193 4.524758 5.232686 5.493082 1.972163 3.708233 3.541076 4.281471 5.126239 4.433907 6.080692 6.511276 0.000000 3.791394 0.994888 4.600308 2.403607 3.285566 4.521235 3.885890 5.353973 5.072501 3.742591 1.971385 5.241774 4.422820 3.407100 4.433179 6.335040 5.868557 4.480540 0.000000 C7H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,6,7,10,11,5,1,3,2,4/E:(1,2)(3,4)(5,6)(8,10)(9,11)/CRV:1.3,2.3,5.3,6.3,9.1,11.1/rA:19OOO1O1CCCC3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s5;s6;s6;s7;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.3504887 1.1168539 0.8594051 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= 3403 NPrTT= 17646 LenC2= 3280 LenP2D= 11966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.53D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.453185052137 -571.307263120908 0.145921931229 -571.621550958809 -0.314287837901 -571.600771976556 0.020778982253 -571.714387784471 -0.113615807915 -571.746489905962 -0.032102121490 -571.746903268610 -0.000413362648 -571.746924394006 -0.000021125396 -571.746928213569 -0.000003819563 -571.746909232341 0.000018981229 -571.746908811389 0.000000420952 -571.746909481374 -0.000000669986 -571.746909504124 -0.000000022750 -571.746909540039 -0.000000035914 -571.746909540776 -0.000000000738 -571.746909540830 -0.000000000053 -571.746909540842 -0.000000000013 -571.746909540849 -0.000000000006 -571.746909541 18 5.691874818440e+02 -2.600480096000e+03 8.291299029977e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33069941. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 1.36D+02 7.76D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.89D+01 2.36D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 2.06D-01 6.00D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 7.38D-05 1.11D-03. 40 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.13D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 2.98D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 9.37D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.200 -0.374 75.731 0.294 -5.409 82.920 127.790 -1.739 140.540 2.293 -33.955 178.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568S 2018-03-12T09:42:42.000+01:00 -18.82332 -18.82200 -18.78167 -18.78067 -10.05219 -10.05095 -9.95898 -9.91413 -9.91311 -9.90683 -9.90631 -1.03414 -1.02690 -0.95154 -0.95041 -0.79235 -0.70319 -0.65695 -0.59791 -0.59526 -0.52053 -0.49913 -0.48489 -0.46253 -0.42972 -0.42651 -0.41277 -0.39097 -0.37322 -0.36931 -0.36393 -0.34592 -0.33854 -0.33292 -0.32341 -0.31755 -0.29093 -0.28646 -0.25429 -0.24056 -0.21789 -0.06935 -0.06012 -0.02132 0.02373 0.02748 0.09396 0.09997 0.11573 0.11861 0.12338 0.13000 0.15349 0.15489 0.17166 0.17533 0.19736 0.20755 0.21185 0.23193 0.25300 0.26446 0.26913 0.29286 0.30453 0.32300 0.33699 0.34688 0.35601 0.36507 0.38048 0.40197 0.40741 0.42355 0.44092 0.45633 0.46196 0.46799 0.48172 0.50569 0.52817 0.53543 0.58746 0.59910 0.60171 0.61260 0.64652 0.66314 0.67644 0.70594 0.76044 0.77393 0.79755 0.81440 0.82555 0.84448 0.84703 0.86462 0.88221 0.94576 0.99198 1.01724 1.07347 1.09726 1.12412 1.15322 1.16294 1.18406 1.21558 1.34707 1.39129 1.60213 1.62108 1.69167 1.70599 22.32741 22.41301 22.47107 22.60656 22.61109 22.65638 22.71066 41.44730 41.45285 41.52159 41.52919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.414678 -0.416379 -0.214281 -0.212129 0.176305 -0.522443 -0.528794 -0.204127 -0.204528 0.144539 0.149028 0.232046 0.268737 0.237280 0.268326 0.236282 0.236337 0.384391 0.384091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.030287 -0.032288 -0.214281 -0.212129 0.176305 -0.021660 -0.023188 0.032154 0.031808 0.144539 0.149028 0.00000 2.09261635e-01 2.35499059e-02 2.28794915e-02 8.61998788e+01 -3.73667803e-01 7.57310070e+01 2.94464483e-01 -5.40881628e+00 8.29202407e+01 -11.8012 -4.9355 -0.0006 0.0006 0.0008 11.8183 19.7367 50.4256 73.9405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2396 50.4084 73.9096 148.8867 208.1388 217.6536 304.4439 354.6809 372.4267 421.6218 432.9166 571.0064 575.0247 591.9061 630.3857 673.1660 688.8128 718.2931 754.6430 785.7409 841.7926 933.5403 955.3295 962.9936 980.4004 1002.0034 1015.9948 1054.4871 1097.3191 1103.3670 1115.7188 1164.5698 1215.1693 1282.2443 1291.4016 1307.0318 1309.5256 1329.1196 1461.3530 1467.1112 1648.8833 1651.0536 1677.9655 2994.3623 2995.8192 3047.2896 3048.9421 3148.2495 3181.7212 3522.3975 3524.6149 3.8860 7.0545 10.8525 6.2053 3.9241 4.1010 2.9457 2.8454 3.3279 5.6363 6.5482 1.6573 1.4429 2.2319 2.6992 1.2348 4.5118 4.9147 4.8812 6.2506 2.0758 1.2221 2.1567 1.8069 4.9774 3.1269 3.1962 2.0431 3.3811 1.4578 1.6409 1.0869 1.3163 1.5155 2.4981 1.8934 1.6471 1.7970 1.0848 1.0900 6.2446 9.4324 9.3294 1.0606 1.0614 1.1008 1.1012 1.0860 1.1074 1.0642 1.0642 0.0006 0.0106 0.0349 0.0810 0.1002 0.1145 0.1609 0.2109 0.2720 0.5903 0.7231 0.3184 0.2811 0.4607 0.6320 0.3297 1.2613 1.4940 1.6378 2.2737 0.8667 0.6275 1.1597 0.9872 2.8188 1.8497 1.9439 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