Gaussian 09 GINC-KIMIK2063 CBGUSER 000294279 EM64L-G09RevD.01 23-Apr-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 286.9947127999999 0 1 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29571.inp" -scrdir="/scratch/" chk=000294279.chk nprocshared=4 mem=3GB #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 000294279 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 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 16 16 17 17 10 30 12 31 10 13 14 15 11 18 12 19 20 16 17 21 22 23 24 25 26 27 28 29 1.7823 1.7821 1.3451 1.3491 1.3492 1.3461 1.4393 0.9851 1.4125 0.9892 1.5648 1.538 1.5349 1.5376 1.5463 1.1113 1.5327 1.1166 1.1109 1.5703 1.5745 1.0938 1.1003 1.0939 1.0947 1.0926 1.1003 1.0966 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 10 10 10 13 13 14 7 7 7 9 9 11 10 10 10 12 12 19 8 8 8 11 11 16 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 1 1 1 3 3 4 2 2 2 5 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 31 13 14 15 14 15 15 9 11 18 11 18 18 12 19 20 19 20 20 11 16 17 16 17 17 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 4 12 4 12 12 5 6 12 6 12 12 109.4736 113.765 107.477 110.3689 109.0186 109.7773 109.6601 110.4823 105.1097 107.8959 107.8192 113.5322 110.6679 111.4239 113.6002 106.1433 110.6219 110.3227 110.3883 105.3643 106.454 108.2891 109.0359 112.5039 110.4062 110.0166 111.5782 110.3359 112.1698 107.6374 107.6078 107.2979 111.4501 112.5681 110.1553 107.3107 107.3943 107.7404 110.6327 111.9635 112.2833 106.9311 106.9735 107.7742 109.8907 110.2137 110.1888 101.8734 113.1603 111.2463 109.6005 110.1825 108.8084 102.1183 112.8865 113.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 7 7 7 9 9 9 18 18 18 10 10 10 19 19 19 20 20 20 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 16 16 16 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 10 10 10 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 11 18 11 16 17 7 11 18 7 11 18 7 11 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 19 20 12 19 20 12 19 20 8 16 17 8 16 17 8 16 17 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 174.1023 -64.4462 56.0162 -167.7843 71.0219 -48.6738 -59.6014 -177.2951 56.5425 60.0882 -57.6054 176.2321 -178.3925 63.9139 -62.2486 175.9571 56.3491 -63.2178 55.8911 -63.7169 176.7162 -65.6651 174.7269 55.16 -169.8018 69.5676 -50.7002 -51.5115 -172.1422 67.59 69.5507 -51.0799 -171.3478 178.1853 59.0167 -62.3815 60.7675 -58.401 -179.7992 -60.3644 -179.5329 59.0689 85.2938 -36.1073 -149.9133 -158.6413 79.9576 -33.8484 -32.8798 -154.2809 91.9131 -29.6477 88.812 -147.8595 89.3889 -152.1514 -28.8229 -154.5661 -36.1064 87.2222 -160.8021 75.723 -38.2576 81.8217 -41.6532 -155.6338 -41.7241 -165.1989 80.8204 -39.0108 82.8895 -161.7904 77.6079 -160.4917 -45.1717 -157.631 -35.7307 79.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8588 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.92D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00264 0.00293 0.00312 0.00400 0.00490 0.00518 0.00598 0.00833 0.01141 0.03388 0.04245 0.04558 0.04769 0.04913 0.04957 0.05079 0.05216 0.05361 0.05453 0.05502 0.05558 0.05574 0.05631 0.06445 0.07466 0.07624 0.08110 0.08493 0.08613 0.09048 0.10101 0.12813 0.14120 0.14998 0.15306 0.15828 0.15981 0.16000 0.16000 0.16000 0.16003 0.16011 0.16037 0.16125 0.16189 0.16323 0.17634 0.19546 0.20428 0.21587 0.24925 0.25009 0.25043 0.25669 0.26066 0.26479 0.26632 0.27888 0.28270 0.28574 0.28745 0.29104 0.29394 0.31745 0.32129 0.32567 0.32621 0.33656 0.33694 0.34065 0.34190 0.34246 0.34292 0.34375 0.34391 0.34502 0.35539 0.38476 0.40321 0.42238 0.46270 0.49798 0.50448 0.53345 0.55703 0.56258 RFO step: Lambda=-7.96206306D-07. 1 2 3 0.00240583 0.00000230 0.00000000 0.00000156 0.00000004 0.00000004 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 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 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 3.49312 3.50853 2.67068 2.69311 2.68316 2.66446 2.77922 1.87692 2.75393 1.87728 2.95335 2.93506 2.93099 2.93398 2.93792 2.09581 2.93329 2.08512 2.08481 2.97993 2.97193 2.09011 2.08210 2.09225 2.08968 2.09143 2.08599 2.08917 2.09171 2.09036 1.86195 1.94007 1.87579 1.93706 1.91969 1.90939 1.89621 1.92460 1.87310 1.90263 1.91494 1.97497 1.87863 1.91856 2.00218 1.86573 1.94222 1.88815 1.88464 1.87645 1.90246 1.85469 1.89524 1.94735 1.91729 1.94473 1.92308 1.92964 1.93693 1.90298 1.88428 1.88576 1.92163 1.95528 1.92664 1.87256 1.89231 1.89353 1.91371 1.94443 1.96788 1.87901 1.86786 1.88730 1.87285 1.89140 2.02518 1.83889 1.90906 1.91701 1.87424 1.87965 1.94571 1.86382 1.94145 1.95472 3.09082 -1.04737 1.05445 3.03600 0.93512 -1.15880 -0.98471 -3.08436 1.07539 1.10246 -0.99720 -3.12063 -3.04613 1.13741 -0.98603 3.13452 1.02973 -1.06254 1.02979 -1.07500 3.11592 -1.07212 3.10628 1.01401 -3.02812 1.17278 -0.93948 -0.96116 -3.04345 1.12747 1.12332 -0.95897 -3.07123 3.01318 0.93493 -1.19084 0.96442 -1.11383 3.04358 -1.12805 3.07690 0.95112 1.30448 -0.78860 -2.83271 -2.89596 1.29415 -0.74996 -0.79511 -2.88819 1.35088 -0.51744 1.52543 -2.59210 1.56314 -2.67717 -0.51151 -2.69409 -0.65122 1.51443 -2.96328 1.19898 -0.81125 1.24831 -0.87262 -2.88284 -0.90182 -3.02274 1.25022 -0.83289 1.25855 -2.94036 1.24620 -2.94554 -0.86127 -2.86980 -0.77837 1.30591 -0.00008 0.00002 0.00004 0.00008 -0.00010 0.00008 0.00010 0.00003 -0.00013 -0.00002 -0.00011 -0.00002 0.00000 -0.00001 -0.00007 -0.00001 -0.00016 -0.00003 0.00007 -0.00009 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00004 -0.00004 -0.00001 0.00007 0.00002 0.00005 0.00006 -0.00011 -0.00006 0.00005 0.00002 0.00012 -0.00006 -0.00003 -0.00006 0.00002 0.00002 -0.00019 0.00000 0.00010 0.00009 0.00002 -0.00001 -0.00009 0.00006 0.00005 -0.00003 0.00007 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00004 0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00010 0.00010 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00006 0.00005 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00006 0.00001 0.00001 0.00000 0.00004 0.00005 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00004 -0.00004 -0.00009 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00007 0.00002 0.00003 -0.00002 -0.00004 -0.00003 -0.00010 0.00005 0.00006 -0.00001 0.00002 0.00003 -0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00006 -0.00004 -0.00001 -0.00008 0.00034 0.00040 0.00001 -0.00042 0.00001 -0.00024 0.00008 0.00002 0.00020 -0.00002 -0.00005 0.00003 -0.00007 0.00007 -0.00005 -0.00001 0.00002 -0.00005 0.00004 -0.00020 -0.00035 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00006 0.00011 0.00032 -0.00032 -0.00016 0.00011 -0.00006 0.00013 0.00016 -0.00009 -0.00024 0.00001 0.00002 0.00005 0.00003 -0.00029 0.00018 -0.00010 0.00017 -0.00020 -0.00004 0.00013 -0.00021 0.00018 0.00013 -0.00005 -0.00001 0.00009 0.00011 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-0.00014 0.00005 -0.00007 0.00003 -0.00004 -0.00033 0.00000 0.00009 0.00016 0.00043 -0.00002 -0.00007 -0.00009 -0.00008 -0.00008 -0.00002 -0.00004 -0.00009 -0.00004 0.00021 0.00025 0.00007 -0.00011 -0.00025 0.00011 0.00015 0.00003 -0.00001 -0.00039 -0.00007 0.00020 0.00020 0.00006 -0.00037 -0.00040 0.00075 0.00011 -0.00027 0.00021 -0.00016 0.00016 0.00024 -0.00002 -0.00014 -0.00007 -0.00002 0.00006 -0.00007 -0.00004 -0.00001 0.00009 0.00014 -0.00021 0.00007 0.00003 -0.00006 0.00004 0.00009 -0.00008 0.00014 0.00004 0.00000 -0.00020 -0.00010 -0.00007 0.00008 0.00005 0.00022 -0.00017 -0.00005 0.00021 0.00001 -0.00046 0.00044 -0.00017 -0.00146 -0.00145 -0.00166 -0.00060 -0.00058 -0.00072 -0.00029 0.00008 -0.00027 -0.00017 0.00020 -0.00015 -0.00037 0.00000 -0.00035 0.00089 0.00091 0.00081 0.00091 0.00094 0.00084 0.00071 0.00074 0.00064 -0.00060 -0.00059 -0.00055 -0.00052 -0.00051 -0.00046 -0.00024 -0.00023 -0.00018 0.00179 0.00173 0.00194 0.00176 0.00170 0.00191 0.00151 0.00145 0.00166 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0.00025 0.00000 -0.00048 0.00038 -0.00004 0.00012 0.00002 -0.00011 0.00146 0.00185 0.00151 -0.00284 -0.00262 -0.00286 -0.00267 -0.00245 -0.00269 -0.00295 -0.00273 -0.00297 0.00159 0.00152 0.00161 0.00126 0.00119 0.00128 0.00117 0.00109 0.00118 -0.00065 -0.00063 -0.00074 -0.00034 -0.00031 -0.00042 -0.00006 -0.00003 -0.00014 0.00152 0.00140 0.00174 0.00147 0.00134 0.00169 0.00139 0.00126 0.00160 -0.00063 -0.00054 -0.00102 -0.00065 -0.00056 -0.00104 -0.00035 -0.00025 -0.00073 0.00031 0.00011 0.00005 -0.00016 -0.00037 -0.00042 0.00023 0.00003 -0.00002 -0.00223 -0.00208 -0.00258 -0.00175 -0.00160 -0.00210 -0.00169 -0.00154 -0.00204 -0.00085 -0.00078 -0.00115 -0.00104 -0.00096 -0.00134 -0.00126 -0.00118 -0.00156 3.49299 3.50860 2.67065 2.69308 2.68296 2.66449 2.77938 1.87695 2.75364 1.87726 2.95298 2.93494 2.93097 2.93398 2.93790 2.09576 2.93298 2.08507 2.08494 2.97989 2.97202 2.09006 2.08201 2.09213 2.08958 2.09131 2.08598 2.08909 2.09162 2.09032 1.86221 1.94027 1.87597 1.93727 1.91912 1.90934 1.89647 1.92458 1.87323 1.90240 1.91478 1.97494 1.87884 1.91865 2.00185 1.86536 1.94268 1.88844 1.88426 1.87682 1.90211 1.85481 1.89561 1.94712 1.91734 1.94479 1.92302 1.92968 1.93695 1.90306 1.88431 1.88565 1.92160 1.95529 1.92665 1.87255 1.89225 1.89361 1.91397 1.94437 1.96782 1.87900 1.86792 1.88710 1.87268 1.89120 2.02498 1.83915 1.90932 1.91709 1.87410 1.87991 1.94571 1.86334 1.94183 1.95468 3.09094 -1.04734 1.05434 3.03746 0.93696 -1.15729 -0.98755 -3.08698 1.07254 1.09978 -0.99965 -3.12332 -3.04908 1.13467 -0.98899 3.13611 1.03124 -1.06093 1.03105 -1.07381 3.11720 -1.07095 3.10737 1.01519 -3.02877 1.17215 -0.94022 -0.96150 -3.04376 1.12705 1.12326 -0.95900 -3.07137 3.01470 0.93633 -1.18910 0.96589 -1.11248 3.04527 -1.12666 3.07816 0.95272 1.30384 -0.78914 -2.83373 -2.89662 1.29359 -0.75100 -0.79546 -2.88844 1.35015 -0.51714 1.52553 -2.59205 1.56298 -2.67754 -0.51193 -2.69386 -0.65119 1.51441 -2.96551 1.19690 -0.81383 1.24655 -0.87422 -2.88495 -0.90350 -3.02428 1.24818 -0.83374 1.25777 -2.94151 1.24516 -2.94651 -0.86261 -2.87107 -0.77955 1.30435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000050 0.007301 0.002406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127872e-06 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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 16 16 17 17 10 30 12 31 10 13 14 15 11 18 12 19 20 16 17 21 22 23 24 25 26 27 28 29 1.8485 1.8566 1.4133 1.4251 1.4199 1.41 1.4707 0.9932 1.4573 0.9934 1.5628 1.5532 1.551 1.5526 1.5547 1.1091 1.5522 1.1034 1.1032 1.5769 1.5727 1.106 1.1018 1.1072 1.1058 1.1067 1.1039 1.1055 1.1069 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 10 10 10 13 13 14 7 7 7 9 9 11 10 10 10 12 12 19 8 8 8 11 11 16 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 1 1 1 3 3 4 2 2 2 5 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 31 13 14 15 14 15 15 9 11 18 11 18 18 12 19 20 19 20 20 11 16 17 16 17 17 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 4 12 4 12 12 5 6 12 6 12 12 106.6817 111.1578 107.4746 110.9855 109.99 109.3999 108.6448 110.2716 107.3209 109.0126 109.7182 113.1573 107.6375 109.9255 114.7162 106.8986 111.2813 108.1829 107.9818 107.5124 109.0031 106.2658 108.5894 111.5748 109.8528 111.4249 110.1845 110.5601 110.9779 109.033 107.961 108.0461 110.1011 112.0293 110.3882 107.2895 108.4212 108.4915 109.6474 111.4079 112.7514 107.6592 107.0205 108.1341 107.3062 108.3691 116.034 105.3607 109.3811 109.8367 107.3859 107.6962 111.4809 106.7891 111.237 111.9971 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 30 30 30 31 31 31 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 7 7 7 9 9 9 18 18 18 10 10 10 19 19 19 20 20 20 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 16 16 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 10 10 10 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 11 18 11 16 17 7 11 18 7 11 18 7 11 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 19 20 12 19 20 12 19 20 8 16 17 8 16 17 8 16 17 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 177.0908 -60.0096 60.4156 173.9502 53.5783 -66.3946 -56.4195 -176.7208 61.6154 63.1661 -57.1352 -178.7991 -174.5301 65.1686 -56.4953 179.5946 58.999 -60.8792 59.0025 -61.5931 178.5288 -61.4279 177.9765 58.0984 -173.4984 67.1951 -53.8284 -55.0705 -174.377 64.5994 64.3616 -54.9449 -175.9685 172.6423 53.5677 -68.2304 55.257 -63.8176 174.3843 -64.6323 176.2931 54.4951 74.7409 -45.1836 -162.3024 -165.9264 74.1491 -42.9698 -45.5567 -165.4812 77.3999 -29.6474 87.4005 -148.5165 89.5615 -153.3906 -29.3076 -154.3602 -37.3123 86.7707 -169.7837 68.6964 -46.4811 71.5228 -49.9972 -165.1747 -51.6702 -173.1902 71.6323 -47.721 72.1096 -168.4701 71.4022 -168.7673 -49.3469 -164.4277 -44.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730872 0.000000 2.572362 5.157605 0.000000 2.580350 4.490201 2.091853 0.000000 2.889891 2.570941 4.114085 2.845309 0.000000 2.813948 2.577448 4.262129 4.009053 2.096418 0.000000 5.700431 4.021321 4.356990 5.124490 5.371463 4.852086 0.000000 3.967862 2.817653 2.995736 2.644490 3.077402 3.609253 2.802536 0.000000 5.480191 5.598848 4.025442 5.624439 6.304380 5.322098 2.386312 4.208387 0.000000 4.629534 4.303335 3.145582 4.341456 4.983171 4.359742 1.439298 2.649165 1.564838 0.000000 3.437039 3.327212 2.851602 3.718811 3.729724 2.835752 2.414606 2.360187 2.602281 1.546276 0.000000 2.752115 2.732115 2.436457 2.412689 2.439669 2.439953 3.209993 1.412476 3.941880 2.576353 1.532655 0.000000 6.775593 6.625996 4.924820 6.503447 7.481667 6.717668 2.790919 4.958592 1.538032 2.501975 3.912583 5.059453 0.000000 6.080553 5.595056 5.174920 6.603250 6.675595 5.308302 2.851175 4.970139 1.534907 2.544931 3.045273 4.556772 2.513775 0.000000 5.014017 6.390523 3.609693 5.539670 6.534698 5.517296 3.747191 4.849283 1.537647 2.526123 3.083945 4.282214 2.514204 2.524285 0.000000 1.782309 4.104126 1.345053 1.349068 2.774319 3.165267 4.392341 2.419277 4.556295 3.406544 2.580134 1.570273 5.629147 5.435920 4.396130 0.000000 2.952072 1.782134 3.770393 3.150590 1.349249 1.346084 4.213090 2.434120 5.143403 3.875610 2.551662 1.574519 6.363229 5.386964 5.524386 2.576326 0.000000 4.594706 4.768705 2.588230 3.825488 5.080937 4.861370 2.070148 2.473259 2.216141 1.111303 2.209365 2.680610 2.720815 3.513434 2.798086 3.117460 4.189675 0.000000 4.124863 2.869345 3.946979 4.573359 3.914673 2.669065 2.436833 2.878578 2.971561 2.144297 1.116641 2.187396 4.269612 2.856692 3.717521 3.499317 2.581630 3.056109 0.000000 3.021336 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2.826062 6.479829 6.399231 4.341638 3.875972 4.090532 2.503275 3.084116 3.757485 0.000000 5.575427 4.969755 5.259066 6.566846 6.219665 4.545499 3.476566 5.038706 2.217703 2.898469 2.792201 4.304280 3.514352 1.106736 2.779856 5.243962 4.820508 3.878635 2.372006 2.713366 3.767462 3.835661 4.383568 1.781890 0.000000 6.658278 5.012791 5.749968 7.002066 6.704698 5.473572 2.573427 4.901462 2.194783 2.764787 3.314410 4.684464 2.815334 1.103860 3.509490 5.850686 5.326746 3.784912 2.833629 3.760082 3.171722 2.623480 3.832597 1.792423 1.793966 0.000000 5.934581 7.348029 4.946495 7.011113 7.810121 6.476827 4.616141 6.132094 2.187928 3.509824 4.151692 5.506060 2.713655 2.821851 1.105541 5.684568 6.627044 3.709485 4.578268 3.702621 2.500854 3.746189 3.027418 2.651539 3.154713 3.840239 0.000000 4.754195 6.769748 3.321543 5.510978 6.769283 5.855037 4.091711 4.978922 2.211401 2.761493 3.429429 4.435596 2.812013 3.520121 1.106884 4.293094 5.778301 2.473492 4.232004 3.036115 3.188381 3.811704 2.590584 3.851880 3.796371 4.371461 1.786014 0.000000 4.289720 6.074261 3.845036 5.679228 6.266834 4.822262 4.247377 5.088163 2.227680 2.899977 2.878098 4.152870 3.511362 2.787954 1.106173 4.276715 5.122459 3.202119 3.383906 2.122977 3.772651 4.380317 3.811929 3.158244 2.562690 3.797658 1.778137 1.791922 0.000000 5.544112 3.601724 3.961783 4.563042 4.717059 4.769649 0.993224 1.983406 3.301493 1.997018 2.604920 2.789796 3.701501 3.864377 4.530021 3.970326 3.774147 2.356117 2.758985 3.662752 4.756153 3.303947 3.897251 4.861628 4.229116 3.459204 5.422907 4.659757 4.861290 0.000000 4.276496 3.336600 3.170699 2.272970 2.752682 4.048335 3.677587 0.993416 5.277912 3.718426 3.332416 2.038559 5.987053 6.022152 5.922484 2.565368 2.709946 3.527509 3.818431 4.119194 7.065682 5.891370 5.865022 7.093776 5.995590 5.886993 7.003602 5.728291 5.910116 2.827902 0.000000 0.4848789 0.2837502 0.2300696 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8543 LenP2D= 27026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.86D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1819.65570711345 -1818.08014113081 1.575565982635 -1819.51638984074 -1.436248709922 -1820.03994569453 -0.523555853796 -1820.07901596006 -0.039070265526 -1820.08640285438 -0.007386894319 -1820.08829473869 -0.001891884316 -1820.08864160317 -0.000346864474 -1820.08870182754 -0.000060224377 -1820.08870949053 -0.000007662987 -1820.08871697324 -0.000007482707 -1820.08871775120 -0.000000777960 -1820.08871767892 0.000000072279 -1820.08871788682 -0.000000207896 -1820.08871788903 -0.000000002212 -1820.08871788928 -0.000000000255 -1820.08871788927 0.000000000013 -1820.08871788929 -0.000000000021 -1820.08871789 18 1.814819425155e+03 -7.909574132282e+03 2.473123256332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00256381e-01 -7.87299269e-02 2.42845372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 9 9 9 9 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 0.010761567 0.001139888 -0.038776712 0.000451411 0.024800613 0.028469516 -0.054537278 -0.022006283 -0.016791687 0.049470904 -0.024817115 0.031570756 0.055312858 -0.031690123 0.014329310 -0.018734740 0.042438614 -0.039272497 -0.005859879 0.009792795 0.021539336 -0.003348815 -0.012508394 0.026230484 0.006676286 -0.007499976 -0.002092862 -0.002254575 -0.002075752 -0.003545954 -0.007173556 0.010430045 -0.015992707 0.001505094 0.005329543 -0.010428830 -0.001641235 0.003295552 0.007854799 -0.000249593 0.004690659 0.006928960 -0.003329642 -0.000929308 -0.001857682 -0.003248834 0.038004332 0.008914859 -0.031609264 -0.018019274 0.004756047 -0.001945617 -0.000010300 -0.007861746 0.002612956 -0.007832489 0.000116565 0.004733450 -0.001751602 0.004394963 -0.006321756 0.001507883 -0.005360544 0.000473255 0.001114529 0.001401583 0.002505252 -0.008377915 -0.000691108 -0.006450684 -0.000936813 -0.003434863 0.005827886 0.003305970 -0.006348779 0.000026890 0.000858623 0.002483848 -0.005613813 0.001620513 -0.002140831 0.002226195 -0.007005563 0.001516512 0.003961549 0.002616691 -0.004966558 0.004433468 -0.002236275 0.000386282 0.001340257 -0.003249069 -0.001330458 0.055312858 0.016277854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1820.12217439048 -1820.12229538982 -0.000120999342 -1820.12229550138 -0.000000111558 -1820.12262844040 -0.000332939020 -1820.12262877254 -0.000000332141 -1820.12262893914 -0.000000166597 -1820.12262913812 -0.000000198982 -1820.12262914232 -0.000000004194 -1820.12262914266 -0.000000000342 -1820.12262914269 -0.000000000031 -1820.12262914267 0.000000000022 -1820.12262914 11 1.813486906214e+03 -7.830156549082e+03 2.434292655724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752572 -100.745762 -24.337182 -24.335346 -24.334152 -24.333462 -18.835207 -18.746849 -10.161186 -10.157611 -10.059226 -9.956385 -9.934168 -9.916021 -9.885984 -9.876884 -9.872163 -9.231547 -9.224632 -7.058191 -7.051256 -7.043157 -7.042893 -7.036317 -7.036014 -1.200093 -1.194786 -1.143405 -1.140151 -1.011485 -0.920511 -0.835663 -0.822855 -0.770364 -0.740212 -0.680542 -0.657592 -0.616065 -0.609764 -0.606072 -0.575544 -0.559480 -0.548557 -0.531902 -0.529166 -0.505521 -0.492723 -0.473117 -0.458293 -0.439637 -0.420205 -0.410445 -0.406740 -0.403778 -0.402071 -0.394985 -0.387149 -0.385152 -0.381108 -0.377879 -0.370766 -0.364025 -0.353032 -0.347624 -0.334527 -0.323944 -0.318291 -0.316119 -0.314379 -0.312583 -0.310622 -0.299553 -0.293260 -0.282385 -0.280301 -0.260533 -0.214245 -0.088008 -0.083232 -0.036095 -0.012030 0.000122 0.014980 0.034571 0.073613 0.083646 0.092193 0.101334 0.107160 0.116992 0.122682 0.124388 0.128350 0.135185 0.145850 0.154941 0.161514 0.166973 0.179824 0.186320 0.194297 0.205446 0.209093 0.219074 0.229646 0.238569 0.247809 0.255336 0.261179 0.285520 0.292007 0.294668 0.302579 0.310340 0.315024 0.339096 0.346493 0.364439 0.373585 0.380369 0.384847 0.387323 0.400598 0.413682 0.432582 0.447324 0.452234 0.480578 0.505086 0.518773 0.524136 0.540091 0.546881 0.567166 0.589092 0.618749 0.634501 0.636961 0.660949 0.676377 0.687320 0.699859 0.709533 0.726493 0.751107 0.781899 0.799501 0.819415 0.846123 0.856170 0.861787 0.876235 0.888698 0.907628 0.941980 0.953996 0.964897 0.967379 0.974812 1.001154 1.014587 1.039181 1.049063 1.053940 1.063460 1.069221 1.079708 1.083458 1.113399 1.136093 1.148922 1.162516 1.168164 1.184039 1.201869 1.214020 1.234120 1.264278 1.280895 1.317806 1.334334 1.361469 1.441551 1.685989 1.742439 1.818234 1.853390 1.963344 2.009354 5.850085 5.853897 5.866522 5.868228 5.880936 5.890398 8.623032 8.732507 22.271994 22.376743 22.470673 22.539194 22.621168 22.649393 22.654451 22.667899 22.689177 41.485460 41.546856 52.887964 52.913586 52.949876 52.972725 217.507613 217.626925 137.016774 137.016839 37.166828 37.166498 37.166584 37.166699 29.117036 29.117934 15.963597 15.963253 15.959395 15.959961 15.954383 15.960419 15.956453 15.956329 15.956277 21.397954 21.398078 20.477860 20.478064 20.497871 20.498075 20.497823 20.498235 3.377039 3.452180 3.862512 3.902787 2.527207 2.491821 2.683442 2.856087 2.104929 1.519387 1.849598 2.766631 1.334945 1.345499 2.305597 1.854153 1.893576 2.171684 2.623068 2.664284 2.372388 2.439899 1.489755 1.522781 1.964970 1.655548 2.670902 2.748477 2.667921 3.112774 2.158492 2.566455 2.285207 2.806869 2.250822 1.376830 2.445838 2.234391 1.711170 1.101363 1.299247 2.467427 2.494228 1.379934 2.088711 2.417249 1.687091 2.589140 1.338058 1.341781 1.910801 2.251290 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-0.43080 -0.09275 0.07594 0.14114 -0.02211 0.01574 -0.02109 0.36174 0.30780 -0.09399 0.19293 0.05932 0.06992 0.04380 0.09744 -0.14494 0.32043 0.09682 -0.14387 -0.25869 0.08550 -0.17362 0.00197 0.00479 -0.01945 -0.03019 0.01947 -0.04784 -0.00294 -0.01560 -0.00078 0.00191 -0.04133 0.00679 -0.03052 -0.00957 -0.00079 -0.04011 -0.00257 0.00607 0.00174 -0.00874 -0.01516 0.00257 0.00261 -0.00084 -0.00244 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74388 1.22395 0.97517 1.01012 1.10648 0.88851 1.80142 1.80273 1.78239 0.22703 0.22678 0.22898 0.91037 0.92853 0.66327 0.91742 0.93028 0.54342 0.74388 1.22396 0.97501 1.01053 1.10359 0.88924 1.80273 1.79245 1.79140 0.22693 0.22807 0.22812 0.92688 0.79293 0.77956 0.94197 0.74008 0.70920 1.13104 0.86122 1.03234 0.91082 1.23512 1.25653 1.41314 0.39517 0.40258 0.47281 1.13104 0.86123 1.03094 0.91381 1.22794 1.33798 1.33769 0.39210 0.45261 0.44485 1.13104 0.86122 1.03195 0.91171 1.12572 1.37534 1.40268 0.33069 0.46313 0.48439 1.13104 0.86122 1.03217 0.91277 1.41116 1.33608 1.15728 0.48995 0.43407 0.33876 1.13232 0.85948 0.94029 0.92635 1.15709 1.29241 0.99614 0.38809 0.50301 0.27845 1.13231 0.85945 0.93830 0.94119 1.15143 1.27248 1.02406 0.38715 0.45865 0.30514 1.17440 0.81401 0.72725 0.48542 0.84289 0.86073 0.85374 0.01677 -0.04736 -0.03876 1.17449 0.81398 0.73858 0.59369 0.87943 0.92021 0.72659 0.03722 0.15867 0.00437 1.17424 0.81402 0.71956 0.69780 0.81772 0.93023 0.93578 0.01605 0.18204 0.25188 1.17452 0.81383 0.74393 0.49573 0.92813 0.83414 0.73158 0.06202 -0.05555 -0.02041 1.17426 0.81425 0.72410 0.70969 0.87724 0.90371 0.92191 0.17631 0.20932 0.21633 1.17425 0.81427 0.72249 0.71842 0.91316 0.86303 0.93138 0.21832 0.13829 0.25624 1.17427 0.81426 0.72333 0.71281 0.91923 0.90983 0.87302 0.23441 0.22105 0.15658 1.17493 0.81365 0.78078 0.60594 0.68182 0.80730 0.81004 0.09533 0.12239 0.11569 1.17493 0.81361 0.77311 0.67442 0.75678 0.82331 0.71831 0.11529 0.09027 0.12879 0.51656 0.25337 0.50602 0.21440 0.50861 0.23794 0.51134 0.28588 0.50789 0.23255 0.51141 0.28838 0.51048 0.28172 0.51408 0.27727 0.50780 0.23982 0.50993 0.26956 0.51022 0.27122 0.51372 0.28235 0.47605 0.15267 0.46981 0.13853 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 Cl Cl F F F F 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 0.089297 0.093479 -0.110756 -0.130183 -0.117886 -0.104494 -0.473648 -0.470179 0.310896 -0.047232 -0.539308 0.292088 -0.727117 -0.749853 -0.738797 -0.007885 -0.068819 0.230074 0.279571 0.253448 0.202775 0.259562 0.200213 0.207799 0.208645 0.252380 0.220507 0.218557 0.203930 0.371272 0.391665 0.00000 7.34702598e-02 -1.94058462e-01 -1.02358414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1867 -0.4932 -0.2602 0.5881 -120.0455 -118.1149 -113.2714 -1.0233 8.0941 -2.5851 -2.9016 -0.9710 3.8726 -1.0233 8.0941 -2.5851 -33.4853 -52.2018 32.3628 -8.9628 -23.9470 1.9240 13.6495 -22.8196 16.9683 -0.4241 -3725.8085 -1303.2553 -1136.7501 -70.0113 93.5894 -37.5745 -205.2808 51.9800 -221.5534 -852.7785 -814.3832 -407.3335 -82.4201 23.2765 -26.4591 0 -1820.1226291 3.516E-9 5.882E-5 -2.15727,-0.721886,2.879156,-0.7607904,6.0178017,-1.9219733 C01 [X(C9H14Cl2F4O2)] 0.0734703 -0.1940585 -0.1023584 @ -0.000010360 0.000004120 0.000086432 -0.000000121 0.000007090 0.000032819 -0.000035485 -0.000012250 -0.000034621 0.000113226 0.000011443 0.000001879 -0.000071542 0.000091687 -0.000057299 0.000068754 -0.000027280 -0.000106655 0.000115689 0.000010362 0.000060475 -0.000113751 0.000032376 -0.000142753 0.000025203 0.000005370 0.000133912 -0.000109041 -0.000089637 -0.000228900 0.000037176 0.000053508 0.000044499 0.000037385 -0.000026827 0.000108999 -0.000026629 0.000011373 0.000011566 -0.000020328 0.000020661 -0.000055304 0.000020300 0.000023051 -0.000018365 -0.000148488 0.000068053 -0.000022005 0.000023704 -0.000110470 0.000115000 0.000014343 0.000014583 0.000043268 -0.000059222 -0.000037617 0.000030988 0.000059249 -0.000047332 -0.000070757 0.000031358 -0.000009809 -0.000019853 -0.000002120 -0.000036573 -0.000047884 0.000000130 0.000052164 0.000020267 0.000042604 -0.000008847 0.000016232 -0.000040895 -0.000025654 0.000023900 -0.000021767 -0.000001606 0.000001641 0.000044243 -0.000012607 -0.000008321 0.000001039 0.000039204 -0.000006346 0.000030482 -0.000024443 0.000025339 0.000011097 0.000007820 0.000046645 -0.000016232 0.000018089 0.000015200 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000294279 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14Cl2F4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.9947127999999 0 1 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30282.inp" -scrdir="/scratch/" chk=000294279-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 000294279 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 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 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| 0.000307 0.000108 0.095650 0.024069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.159048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.2544336451 214 488 214 77 77 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 31 31 31 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098248 0.000000 2.639780 5.274159 0.000000 2.666123 4.630218 2.257288 0.000000 3.424931 2.653021 4.236582 2.716556 0.000000 3.025540 2.650769 4.362514 3.932861 2.271693 0.000000 5.716598 4.078762 4.147370 5.142104 5.326641 4.974275 0.000000 4.136324 3.010769 2.898594 2.695540 3.007785 3.706331 2.748779 0.000000 5.441772 5.543028 4.114639 5.870887 6.386661 5.332052 2.444192 4.328778 0.000000 4.599371 4.373640 3.073326 4.514474 5.049518 4.415902 1.470701 2.770558 1.562847 0.000000 3.475379 3.351755 2.869476 3.813895 3.808822 2.873989 2.463684 2.450786 2.602024 1.554679 0.000000 2.908989 2.838816 2.441940 2.458220 2.471243 2.474362 3.176025 1.457317 3.990785 2.616198 1.552230 0.000000 6.722420 6.626605 4.944781 6.783042 7.561556 6.760156 2.819869 5.089660 1.553166 2.512489 3.929290 5.122350 0.000000 6.116327 5.382889 5.306579 6.786924 6.711959 5.305764 2.960876 5.032690 1.551015 2.566001 3.056962 4.574167 2.533438 0.000000 4.968632 6.398895 3.904711 5.923386 6.742141 5.532309 3.819272 5.066735 1.552595 2.551872 3.120482 4.418018 2.522846 2.546540 0.000000 1.848476 4.245773 1.413262 1.425132 2.869019 3.166144 4.317259 2.428531 4.639508 3.420131 2.587702 1.576910 5.710268 5.515510 4.597071 0.000000 3.265482 1.856632 3.829232 3.105911 1.419868 1.409973 4.212630 2.461368 5.140052 3.902978 2.557497 1.572679 6.386299 5.331900 5.591717 2.602257 0.000000 4.449777 5.002970 2.375753 4.072744 5.205734 4.909732 2.119812 2.737681 2.173210 1.109054 2.195962 2.771547 2.723538 3.506920 2.728849 3.111459 4.279850 0.000000 4.204635 2.791864 3.950406 4.604844 3.950209 2.713384 2.553910 2.932138 2.924180 2.152160 1.103398 2.166985 4.257419 2.803297 3.682318 3.482927 2.547671 3.067695 0.000000 2.929727 4.103074 2.841715 4.023760 4.168438 2.851057 3.411613 3.348292 2.750119 2.208886 1.103232 2.164223 4.220966 3.194578 2.700685 2.630188 3.000694 2.668228 1.779667 0.000000 7.462739 7.512821 5.830099 7.764174 8.510427 7.519697 3.831806 6.154999 2.195706 3.489212 4.774965 6.079072 1.106040 2.766958 2.773376 6.625189 7.286854 3.739420 5.020038 4.907198 0.000000 7.269327 6.401451 5.440272 7.038575 7.620900 6.965893 2.432048 5.001621 2.197327 2.739990 4.185787 5.274508 1.101799 2.792305 3.492587 6.077442 6.449794 3.076251 4.341746 4.714717 1.797807 0.000000 6.644799 7.053982 4.565301 6.505365 7.669770 7.105094 3.202453 5.068849 2.206675 2.764376 4.240898 5.211848 1.107169 3.508214 2.758251 5.546150 6.628776 2.508597 4.797430 4.505212 1.790082 1.787617 0.000000 6.959831 6.444030 6.158863 7.784248 7.782062 6.273588 3.910475 6.105250 2.192570 3.524570 4.102774 5.637815 2.733137 1.105810 2.826061 6.479829 6.399231 4.341638 3.875971 4.090532 2.503275 3.084116 3.757485 0.000000 5.575428 4.969755 5.259067 6.566846 6.219665 4.545499 3.476565 5.038706 2.217703 2.898469 2.792201 4.304280 3.514352 1.106735 2.779855 5.243962 4.820508 3.878635 2.372006 2.713366 3.767461 3.835660 4.383567 1.781889 0.000000 6.658278 5.012791 5.749969 7.002066 6.704699 5.473572 2.573427 4.901463 2.194783 2.764787 3.314409 4.684465 2.815334 1.103860 3.509490 5.850686 5.326747 3.784912 2.833630 3.760082 3.171722 2.623480 3.832597 1.792423 1.793967 0.000000 5.934582 7.348029 4.946496 7.011114 7.810121 6.476827 4.616141 6.132095 2.187928 3.509825 4.151692 5.506061 2.713656 2.821851 1.105542 5.684569 6.627045 3.709486 4.578269 3.702622 2.500854 3.746189 3.027418 2.651539 3.154713 3.840240 0.000000 4.754195 6.769747 3.321543 5.510978 6.769283 5.855037 4.091709 4.978922 2.211401 2.761493 3.429429 4.435595 2.812013 3.520120 1.106884 4.293093 5.778301 2.473492 4.232003 3.036115 3.188381 3.811704 2.590583 3.851880 3.796370 4.371460 1.786014 0.000000 4.289721 6.074261 3.845037 5.679228 6.266834 4.822262 4.247376 5.088163 2.227679 2.899978 2.878098 4.152871 3.511361 2.787953 1.106172 4.276715 5.122460 3.202119 3.383906 2.122978 3.772650 4.380316 3.811928 3.158243 2.562690 3.797657 1.778136 1.791921 0.000000 5.544112 3.601724 3.961783 4.563042 4.717060 4.769649 0.993224 1.983406 3.301493 1.997018 2.604919 2.789796 3.701502 3.864377 4.530021 3.970327 3.774147 2.356117 2.758985 3.662752 4.756152 3.303947 3.897251 4.861628 4.229117 3.459205 5.422908 4.659756 4.861290 0.000000 4.276495 3.336600 3.170698 2.272970 2.752682 4.048334 3.677588 0.993416 5.277912 3.718426 3.332416 2.038559 5.987054 6.022152 5.922484 2.565368 2.709947 3.527509 3.818431 4.119193 7.065682 5.891371 5.865022 7.093776 5.995590 5.886994 7.003602 5.728290 5.910116 2.827902 0.000000 C9H14Cl2F4O2 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,10,9,12,16,17,1,2,3,4,5,6,7,8/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/rA:31ClClFFFFOOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s10;s8s11;s9;s9;s9;s1s3s4s12;s2s5s6s12;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4848790 0.2837502 0.2300697 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= 9591 NPrTT= 47368 LenC2= 8543 LenP2D= 27026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.86D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1819.67798828691 -1818.07911795259 1.598870334317 -1819.52530402170 -1.446186069104 -1820.04370287397 -0.518398852277 -1820.10656665031 -0.062863776340 -1820.12006367676 -0.013497026450 -1820.12219554292 -0.002131866158 -1820.12255041754 -0.000354874620 -1820.12259228805 -0.000041870511 -1820.12260551843 -0.000013230376 -1820.12244405221 0.000161466216 -1820.12244443742 -0.000000385203 -1820.12244468138 -0.000000243967 -1820.12244487770 -0.000000196321 -1820.12244488698 -0.000000009277 -1820.12244488729 -0.000000000306 -1820.12244488741 -0.000000000125 -1820.12244488737 0.000000000043 -1820.12244489 18 1.813487627744e+03 -7.830157720127e+03 2.434293213850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 1.31D+02 2.63D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.27D+01 7.68D-01. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 3.08D-01 6.33D-02. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 2.69D-04 2.45D-03. 63 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 8.26D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 1.08D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 2.80D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.30D-15 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.495 -3.244 125.537 -0.844 9.065 113.450 193.945 -13.012 212.690 -4.356 25.150 207.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.300S 2018-04-23T06:29:36.000+02:00 -100.75256 -100.74576 -24.33719 -24.33535 -24.33414 -24.33346 -18.83520 -18.74684 -10.16117 -10.15761 -10.05922 -9.95637 -9.93416 -9.91601 -9.88597 -9.87687 -9.87216 -9.23153 -9.22463 -7.05818 -7.05125 -7.04314 -7.04288 -7.03631 -7.03601 -1.20009 -1.19478 -1.14341 -1.14015 -1.01148 -0.92051 -0.83566 -0.82285 -0.77036 -0.74021 -0.68054 -0.65759 -0.61606 -0.60976 -0.60607 -0.57554 -0.55948 -0.54856 -0.53190 -0.52917 -0.50551 -0.49272 -0.47311 -0.45829 -0.43963 -0.42020 -0.41044 -0.40674 -0.40378 -0.40207 -0.39498 -0.38715 -0.38515 -0.38111 -0.37788 -0.37076 -0.36402 -0.35303 -0.34763 -0.33452 -0.32394 -0.31828 -0.31611 -0.31438 -0.31258 -0.31061 -0.29955 -0.29326 -0.28238 -0.28030 -0.26053 -0.21424 -0.08800 -0.08323 -0.03609 -0.01202 0.00013 0.01498 0.03457 0.07361 0.08366 0.09220 0.10134 0.10716 0.11700 0.12269 0.12440 0.12835 0.13521 0.14586 0.15495 0.16152 0.16700 0.17984 0.18633 0.19431 0.20545 0.20911 0.21909 0.22965 0.23857 0.24782 0.25535 0.26118 0.28554 0.29200 0.29466 0.30263 0.31034 0.31504 0.33912 0.34652 0.36446 0.37360 0.38039 0.38486 0.38734 0.40061 0.41371 0.43262 0.44737 0.45225 0.48062 0.50508 0.51882 0.52419 0.54017 0.54690 0.56720 0.58912 0.61875 0.63451 0.63700 0.66099 0.67647 0.68734 0.69989 0.70956 0.72651 0.75113 0.78190 0.79952 0.81943 0.84615 0.85620 0.86181 0.87622 0.88872 0.90764 0.94198 0.95401 0.96489 0.96739 0.97483 1.00117 1.01461 1.03920 1.04907 1.05399 1.06348 1.06923 1.07973 1.08347 1.11341 1.13609 1.14892 1.16253 1.16816 1.18402 1.20187 1.21403 1.23412 1.26428 1.28089 1.31782 1.33434 1.36147 1.44155 1.68601 1.74243 1.81820 1.85336 1.96332 2.00933 5.85010 5.85397 5.86654 5.86828 5.88100 5.89041 8.62304 8.73251 22.27200 22.37675 22.47068 22.53921 22.62118 22.64941 22.65445 22.66791 22.68919 41.48546 41.54686 52.88796 52.91359 52.94987 52.97273 217.50762 217.62694 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 Cl Cl F F F F 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 0.089183 0.093475 -0.110834 -0.130210 -0.117904 -0.104558 -0.473761 -0.470242 0.310943 -0.046813 -0.539716 0.292517 -0.727194 -0.749806 -0.738603 -0.007684 -0.068785 0.229967 0.279599 0.253482 0.202789 0.259564 0.200228 0.207736 0.208591 0.252328 0.220445 0.218492 0.203868 0.371257 0.391646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl F F F F O O C C C C C C C C C 0.089183 0.093475 -0.110834 -0.130210 -0.117904 -0.104558 -0.102504 -0.078595 0.310943 0.183154 -0.006635 0.292517 -0.064613 -0.081152 -0.095798 -0.007684 -0.068785 0.00000 7.09568452e-02 -2.14336139e-01 5.09175246e-02 1.33495327e+02 -3.24373245e+00 1.25537394e+02 -8.43893885e-01 9.06462982e+00 1.13450164e+02 -16.7556 -9.0957 -6.1487 -0.0017 -0.0016 0.0008 31.2779 38.5492 45.3401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7889 38.4510 45.2541 55.2916 81.0645 118.8067 140.1676 173.4899 184.1010 201.1847 217.5204 218.9184 232.5579 252.9742 265.1561 269.3253 281.9393 293.1029 305.3542 331.4020 339.1072 353.3830 374.1731 379.9357 383.7605 399.7880 403.6057 436.4874 452.5448 498.0947 510.2260 530.8674 543.0736 565.3052 650.7258 729.8123 769.4905 840.2420 858.0261 892.6868 926.2665 929.1574 940.4891 943.1509 948.5611 977.4693 1003.1708 1004.4440 1026.9908 1037.7828 1053.9537 1078.4268 1084.4250 1120.5367 1178.8210 1216.6985 1240.9006 1265.3655 1283.6256 1295.8037 1311.0454 1349.1461 1370.5894 1373.3258 1379.5399 1405.2026 1438.7287 1455.4768 1467.0624 1472.3418 1481.2725 1484.4220 1500.4197 2967.9231 2972.8758 2977.2126 2990.2179 3028.3073 3057.5775 3062.1157 3063.8045 3070.5571 3089.2371 3092.7055 3104.9390 3519.5197 3533.4631 4.2069 8.2403 13.7443 4.7560 5.1661 5.3867 9.6519 6.4897 1.1497 8.1747 3.9632 2.7737 1.3592 1.5483 9.3566 2.4788 3.0293 6.6507 4.7994 2.7520 5.5647 3.8251 4.8692 7.4752 5.5250 4.6891 1.4409 2.5888 5.3145 1.5329 2.9004 2.0765 5.9574 10.6761 5.4159 6.4185 3.8441 3.1096 8.6345 2.4875 1.7067 1.6007 4.5734 2.0546 1.8753 4.5144 2.4639 2.1484 2.8179 4.2183 2.9927 3.8376 4.7210 4.2417 1.5401 2.4076 2.5306 1.3506 1.7347 1.3879 1.5144 1.1797 1.2337 1.2399 1.3579 1.2532 1.0846 1.0515 1.0506 1.0492 1.0576 1.0536 1.0654 1.0357 1.0362 1.0383 1.0825 1.0598 1.0995 1.0989 1.0983 1.0979 1.0996 1.1016 1.0981 1.0653 1.0656 0.0023 0.0072 0.0166 0.0086 0.0200 0.0448 0.1117 0.1151 0.0230 0.1949 0.1105 0.0783 0.0433 0.0584 0.3876 0.1059 0.1419 0.3366 0.2637 0.1781 0.3770 0.2814 0.4017 0.6358 0.4794 0.4416 0.1383 0.2906 0.6413 0.2241 0.4449 0.3448 1.0352 2.0102 1.3512 2.0142 1.3411 1.2935 3.7453 1.1679 0.8627 0.8142 2.3834 1.0768 0.9941 2.5413 1.4609 1.2771 1.7511 2.6767 1.9586 2.6296 3.2710 3.1379 1.2610 2.0999 2.2959 1.2742 1.6840 1.3731 1.5337 1.2652 1.3654 1.3777 1.5226 1.4579 1.3228 1.3124 1.3323 1.3401 1.3672 1.3679 1.4132 5.3753 5.3959 5.4225 5.7028 5.7262 6.0562 6.0710 6.0743 6.0988 6.1828 6.2081 6.2372 7.7746 7.8390 0.4205 0.2466 0.0830 0.0128 0.9303 0.5198 1.9474 1.2570 0.5094 1.5973 1.2988 0.3040 0.1942 0.7525 0.9976 1.6007 4.3268 2.1731 20.3155 0.4908 9.8039 0.5546 2.1418 0.1467 1.0176 34.1849 88.8134 2.2184 23.2390 59.3405 13.4323 90.6997 19.6357 9.4400 30.4307 118.0734 38.0809 22.7270 72.8335 21.6395 2.3509 12.4840 55.2338 75.9877 52.3715 74.1435 110.0324 14.8940 160.8745 90.7225 50.7763 83.4581 58.7999 51.3351 38.0302 15.2125 21.6059 21.0675 3.7461 14.3745 59.4181 5.4554 18.0290 10.2534 64.9132 31.0132 8.1219 2.0406 1.7731 2.4107 9.9825 14.3277 28.5779 25.5829 47.6806 16.1595 25.9626 3.3494 0.4057 38.0857 48.3597 91.0602 15.3203 3.6039 19.5529 55.4359 37.0948 17 17 9 9 9 9 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 -0.05 -0.03 0.05 -0.01 0.00 -0.08 0.05 0.02 0.12 0.06 0.05 0.00 0.00 0.02 -0.03 -0.02 -0.05 -0.01 -0.02 -0.16 0.14 0.03 0.03 0.01 0.00 0.03 -0.05 -0.01 -0.08 0.00 0.00 0.01 0.03 0.01 0.01 0.02 -0.02 -0.10 -0.07 0.02 0.17 0.09 0.00 0.12 -0.24 0.02 0.01 0.04 -0.01 0.00 -0.02 -0.04 -0.17 -0.09 -0.02 0.03 0.09 0.03 0.05 -0.01 -0.01 -0.02 -0.11 -0.01 -0.17 0.06 -0.04 -0.20 -0.18 0.02 0.25 0.08 0.02 0.27 0.09 0.04 0.10 0.23 0.01 0.19 -0.29 -0.03 0.02 -0.34 0.02 0.22 -0.22 0.00 -0.19 0.12 0.04 0.05 0.00 -0.12 0.04 0.02 0.26 0.02 0.10 -0.07 0.09 0.05 -0.05 0.04 0.01 0.05 -0.17 -0.18 -0.14 0.08 -0.05 -0.12 -0.02 0.02 0.00 0.10 0.00 0.02 -0.11 -0.02 -0.01 0.01 0.00 0.00 0.13 0.02 -0.01 0.07 0.01 0.01 -0.21 -0.04 -0.06 -0.13 -0.03 0.16 -0.11 -0.02 -0.06 0.06 0.03 0.03 0.00 -0.03 0.05 0.01 -0.01 -0.02 0.19 0.14 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