Gaussian 09 GINC-KIMIK2063 CBGUSER 000085855 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22287.inp" -scrdir="/scratch/" chk=000085855.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085855 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 23 24 25 10 26 11 27 12 28 29 1.3598 0.981 1.2234 1.5322 1.5321 1.0972 1.0974 1.5304 1.0972 1.0975 1.5304 1.0977 1.0976 1.5205 1.0964 1.0964 1.5017 1.0965 1.0965 1.0944 1.0945 1.0945 1.3414 1.0873 1.4977 1.0876 1.5135 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 23 23 24 7 7 10 9 9 11 10 10 10 12 12 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 12 28 29 28 29 29 2 11 11 111.8503 115.7774 108.6606 108.3089 108.8673 108.501 106.3222 115.6481 108.7002 108.3219 108.8998 108.5653 106.3099 113.3798 108.9663 108.603 109.2609 109.831 106.5705 113.5054 109.2315 109.2233 108.7284 109.1039 106.8328 111.1255 109.6226 109.5674 111.1063 108.3364 106.9762 110.3415 110.9083 110.8623 108.1537 108.1791 108.2982 123.7965 116.8166 119.3739 123.7569 119.2509 116.9783 110.5259 108.9932 111.3558 108.4858 108.3473 109.076 122.9041 111.1489 125.9459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 7 7 26 26 9 9 9 27 27 27 10 10 28 28 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 10 26 11 27 11 27 12 28 29 12 28 29 1 2 1 2 1 2 0.1368 179.774 177.1409 -60.0482 55.0648 -60.0302 62.7806 177.8936 55.0696 177.8805 -67.0065 -176.7372 -54.8274 60.886 60.543 -177.5472 -61.8338 -54.7681 67.1417 -177.1449 -176.591 -55.0872 61.4288 60.7037 -177.7925 -61.2766 -54.6447 66.8591 -176.6249 -176.368 60.4294 -56.6805 61.8867 -61.3159 -178.4259 -54.6752 -177.8778 65.0122 -179.8811 60.2946 -60.0546 58.3343 -61.49 178.1608 -57.8345 -177.6588 61.992 -122.4819 58.8417 -0.1347 -178.8111 117.1001 -61.5763 -179.91 1.486 -1.2655 -179.8695 120.4528 -120.4087 -0.0306 -60.914 58.2246 178.6027 179.8509 -0.5253 60.4055 -119.9708 -57.8842 121.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 4972 LenP2D= 16389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.72D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00121 0.00172 0.00329 0.00351 0.00364 0.00447 0.00504 0.01652 0.01736 0.02214 0.02855 0.03445 0.03465 0.03505 0.03545 0.04034 0.04109 0.04780 0.04800 0.04820 0.04869 0.05036 0.05462 0.05544 0.05614 0.06185 0.08358 0.08440 0.08455 0.08472 0.09384 0.09943 0.12219 0.12275 0.12282 0.12287 0.12920 0.13698 0.15263 0.15902 0.16000 0.16028 0.16045 0.16083 0.21170 0.21906 0.21909 0.21928 0.21982 0.22023 0.22082 0.22575 0.23300 0.26605 0.29061 0.29265 0.29317 0.29445 0.30340 0.31262 0.32322 0.32945 0.33937 0.33948 0.33963 0.33972 0.33990 0.34004 0.34070 0.34085 0.34096 0.34123 0.34207 0.34232 0.34296 0.34307 0.34765 0.35110 0.35837 0.43046 0.51534 0.57894 0.92588 RFO step: Lambda=-1.68407392D-08. 1 2 3 0.00166583 0.00000169 0.00000000 0.00000096 0.00000002 0.00000002 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 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 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 2.65659 1.88231 2.35997 2.92003 2.91996 2.09862 2.09780 2.92158 2.09817 2.09807 2.93379 2.09489 2.09760 2.91773 2.09616 2.09640 2.85997 2.09285 2.09981 2.08934 2.09104 2.09095 2.56466 2.08444 2.86092 2.07626 2.87394 2.10159 2.08581 1.90367 1.97696 1.90716 1.90792 1.90639 1.90763 1.85374 1.97703 1.90810 1.90937 1.90574 1.90579 1.85375 1.96882 1.91515 1.90820 1.90494 1.90658 1.85677 1.97212 1.90499 1.90483 1.91238 1.91171 1.85406 1.97150 1.91423 1.88746 1.91718 1.90864 1.86135 1.94667 1.93740 1.93678 1.88109 1.88133 1.87778 2.18317 2.02226 2.07774 2.16516 2.09416 2.02386 1.97333 1.92930 1.95478 1.84846 1.90134 1.84960 2.12799 1.93097 2.22391 0.00839 -3.10824 3.13931 -1.01441 1.00885 -1.01430 1.11517 3.13842 1.00759 3.13706 -1.12288 3.12573 -1.02953 1.00067 0.99572 3.12365 -1.12934 -1.02558 1.10235 3.13255 3.13375 -1.01703 1.00232 1.00296 3.13537 -1.12847 -1.01697 1.11543 3.13479 -3.09526 1.04305 -0.98040 1.05424 -1.09063 -3.11408 -0.96929 -3.11416 1.14557 3.13947 1.04145 -1.04580 1.01122 -1.08681 3.10912 -1.01614 -3.11417 1.08177 -2.13033 1.00356 0.01290 -3.13639 2.05004 -1.09926 3.11838 -0.02366 -0.01528 3.12586 2.34491 -1.86946 0.18877 -0.79625 1.27256 -2.95239 -2.81394 0.35433 1.35405 -1.76086 -0.62863 2.53964 -0.00005 0.00001 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 -0.00018 -0.00020 -0.00055 -0.00060 -0.00052 -0.00051 -0.00056 -0.00048 -0.00054 -0.00059 -0.00051 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 -0.00185 -0.00161 -0.00176 -0.00152 -0.00193 -0.00169 0.00034 0.00035 0.00009 0.00011 -0.00028 -0.00024 -0.00015 -0.00029 -0.00026 -0.00016 -0.00064 -0.00072 -0.00073 -0.00081 -0.00073 -0.00082 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00009 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00004 0.00008 -0.00003 0.00003 -0.00006 0.00009 -0.00012 -0.00001 0.00000 0.00001 0.00005 0.00023 0.00017 0.00016 0.00017 0.00015 0.00014 0.00015 0.00014 0.00014 0.00014 -0.00020 -0.00016 -0.00017 -0.00018 -0.00014 -0.00015 -0.00018 -0.00015 -0.00016 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 0.00005 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00004 0.00004 0.00005 -0.00072 -0.00072 -0.00068 -0.00068 -0.00070 -0.00069 -0.00008 -0.00011 -0.00009 -0.00012 0.00050 0.00045 0.00030 0.00053 0.00048 0.00033 0.00062 0.00081 0.00065 0.00084 0.00078 0.00097 -0.00012 0.00002 0.00010 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00006 0.00000 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00015 0.00003 0.00000 -0.00003 -0.00007 -0.00011 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00007 0.00003 -0.00005 0.00003 -0.00010 -0.00004 0.00009 -0.00006 0.00002 0.00011 -0.00052 -0.00053 -0.00051 -0.00051 -0.00052 -0.00050 -0.00048 -0.00049 -0.00047 -0.00025 -0.00020 -0.00024 -0.00025 -0.00021 -0.00024 -0.00029 -0.00024 -0.00028 -0.00026 -0.00027 -0.00029 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00032 -0.00050 -0.00059 -0.00049 -0.00047 -0.00057 -0.00046 -0.00051 -0.00060 -0.00049 0.00006 0.00006 0.00007 0.00009 0.00008 0.00010 0.00009 0.00008 0.00009 -0.00258 -0.00233 -0.00245 -0.00220 -0.00263 -0.00238 0.00026 0.00024 0.00000 -0.00001 0.00022 0.00021 0.00015 0.00024 0.00022 0.00016 -0.00002 0.00009 -0.00007 0.00003 0.00005 0.00015 2.65646 1.88233 2.36008 2.92006 2.91997 2.09861 2.09780 2.92159 2.09816 2.09807 2.93371 2.09490 2.09761 2.91773 2.09616 2.09640 2.85997 2.09287 2.09985 2.08934 2.09104 2.09096 2.56465 2.08445 2.86088 2.07626 2.87393 2.10161 2.08583 1.90364 1.97693 1.90717 1.90791 1.90641 1.90762 1.85376 1.97702 1.90811 1.90936 1.90573 1.90580 1.85377 1.96882 1.91509 1.90820 1.90501 1.90657 1.85677 1.97212 1.90497 1.90483 1.91238 1.91173 1.85405 1.97165 1.91426 1.88747 1.91716 1.90857 1.86124 1.94668 1.93739 1.93678 1.88109 1.88133 1.87777 2.18319 2.02227 2.07771 2.16514 2.09422 2.02383 1.97333 1.92937 1.95480 1.84840 1.90137 1.84950 2.12796 1.93106 2.22385 0.00841 -3.10812 3.13879 -1.01493 1.00833 -1.01481 1.11466 3.13792 1.00711 3.13657 -1.12335 3.12547 -1.02973 1.00042 0.99546 3.12344 -1.12959 -1.02586 1.10211 3.13227 3.13349 -1.01730 1.00203 1.00271 3.13510 -1.12876 -1.01725 1.11514 3.13447 -3.09576 1.04246 -0.98089 1.05377 -1.09120 -3.11454 -0.96979 -3.11476 1.14508 3.13954 1.04150 -1.04573 1.01130 -1.08673 3.10922 -1.01606 -3.11409 1.08186 -2.13291 1.00123 0.01045 -3.13860 2.04741 -1.10164 3.11864 -0.02342 -0.01528 3.12585 2.34513 -1.86926 0.18892 -0.79602 1.27278 -2.95223 -2.81396 0.35442 1.35398 -1.76083 -0.62859 2.53979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000009 0.006106 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 23 24 25 10 26 11 27 12 28 29 1.4058 0.9961 1.2488 1.5452 1.5452 1.1105 1.1101 1.546 1.1103 1.1103 1.5525 1.1086 1.11 1.544 1.1092 1.1094 1.5134 1.1075 1.1112 1.1056 1.1065 1.1065 1.3572 1.103 1.5139 1.0987 1.5208 1.1121 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 23 23 24 7 7 10 9 9 11 10 10 10 12 12 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 12 28 29 28 29 29 2 11 11 109.0725 113.2716 109.2722 109.3156 109.228 109.2989 106.2112 113.2754 109.3263 109.399 109.1906 109.1938 106.2123 112.8048 109.7302 109.3319 109.1449 109.2391 106.3849 112.994 109.1479 109.1389 109.5715 109.5328 106.2296 112.9587 109.6771 108.1437 109.8465 109.3569 106.6474 111.536 111.0049 110.9692 107.7784 107.7921 107.5886 125.0864 115.8667 119.0455 124.0547 119.9868 115.9585 113.0634 110.5409 112.0004 105.9088 108.9388 105.9741 121.925 110.6365 127.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 7 7 26 26 9 9 9 27 27 27 10 10 28 28 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 10 26 11 27 11 27 12 28 29 12 28 29 1 2 1 2 1 0.4808 -178.0889 179.8692 -58.1211 57.8026 -58.1149 63.8947 179.8185 57.7306 179.7402 -64.336 179.0909 -58.9877 57.3339 57.0504 178.9717 -64.7066 -58.7611 63.1602 179.4819 179.5509 -58.2713 57.429 57.4655 179.6433 -64.6564 -58.2681 63.9097 179.61 -177.3456 59.7621 -56.1728 60.4037 -62.4886 -178.4236 -55.5362 -178.4285 65.6366 179.8786 59.6704 -59.9202 57.9384 -62.2697 178.1397 -58.2206 -178.4288 61.9806 -122.0589 57.4998 0.7391 -179.7022 117.4585 -62.9828 178.6702 -1.3556 -0.8756 179.0986 134.3533 -107.1124 10.8155 -45.6218 72.9125 -169.1596 -161.2268 20.3017 77.5815 -100.8899 -36.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270131 0.000000 8.536675 7.320087 0.000000 9.718537 8.687066 1.532207 0.000000 7.143958 6.152552 1.532071 2.595495 0.000000 11.082941 9.885493 2.592209 1.530362 3.974038 0.000000 6.055949 4.782906 2.559364 3.952110 1.530429 5.149165 0.000000 12.242440 11.194515 3.941729 2.551510 5.144637 1.520537 6.466587 0.000000 4.691035 3.784612 3.879707 5.096222 2.500801 6.438895 1.501715 7.644945 0.000000 3.678345 2.787420 4.913900 6.125592 3.581447 7.442797 2.509092 8.637190 1.341410 0.000000 2.371666 2.441560 6.273187 7.387707 4.843122 8.776751 3.907597 9.895417 2.505001 1.497662 0.000000 1.359844 1.223433 7.323251 8.572350 5.995792 9.884642 4.809708 11.098816 3.542386 2.474481 1.513457 0.000000 8.803662 7.474836 1.097203 2.151119 2.153668 2.833992 2.799616 4.256966 4.159491 5.297573 6.650205 7.576409 0.000000 8.643908 7.250601 1.097414 2.146719 2.149090 2.791245 2.749166 4.192821 4.162143 4.979154 6.423438 7.372176 1.756406 0.000000 9.828708 8.962438 2.151656 1.097237 2.838233 2.152614 4.268719 2.795792 5.235448 6.377115 7.520628 8.756267 2.483535 3.049111 0.000000 9.636440 8.739048 2.146984 1.097544 2.794984 2.148524 4.205575 2.743949 5.193823 6.070447 7.269784 8.534962 3.048959 2.502021 1.756396 0.000000 7.081582 6.277051 2.155275 2.803553 1.097650 4.230078 2.157621 5.215294 2.755197 3.546144 4.715450 5.994290 3.056627 2.515099 3.135944 2.554907 0.000000 7.238982 6.480345 2.150525 2.843254 1.097568 4.282391 2.164848 5.307882 2.707193 3.940640 4.988955 6.200489 2.478845 3.049982 2.645214 3.140642 1.759735 0.000000 11.137794 9.805448 2.805236 2.156280 4.233964 1.096431 5.223541 2.141212 6.588966 7.461082 8.859234 9.893177 3.136962 2.556502 3.057080 2.515852 4.410793 4.782532 0.000000 11.344232 10.057993 2.852637 2.156132 4.293823 1.096374 5.323453 2.145992 6.661515 7.753340 9.101323 10.128661 2.654773 3.149329 2.482802 3.053816 4.789008 4.492563 1.760796 0.000000 6.209967 4.704975 2.809613 4.228631 2.161383 5.259473 1.096486 6.617110 2.154835 2.644306 4.141368 4.895701 3.166323 2.549811 4.783994 4.378395 2.494793 3.069428 5.102854 5.510105 0.000000 6.420258 4.987984 2.779769 4.240364 2.160719 5.276273 1.096540 6.672343 2.119818 3.178985 4.484238 5.172546 2.571598 3.044014 4.470671 4.738462 3.064019 2.526912 5.396630 5.222277 1.762607 0.000000 13.176914 12.023725 4.745471 3.494180 6.065862 2.160237 7.299898 1.094387 8.555840 9.539907 10.844562 11.998467 4.933319 4.863555 3.788110 3.750784 6.189032 6.277719 2.467492 2.470019 7.376432 7.427715 0.000000 12.195625 11.243109 4.238769 2.819698 5.275372 2.167433 6.640077 1.094489 7.731996 8.614493 9.828509 11.084879 4.790805 4.388015 3.174302 2.563631 5.115270 5.512097 2.496407 3.063983 6.718665 7.013026 1.772561 0.000000 12.385748 11.466972 4.270989 2.817157 5.323204 2.166870 6.720376 1.094507 7.794323 8.870785 10.048372 11.297470 4.489288 4.762191 2.616439 3.092786 5.445371 5.258809 3.060298 2.504629 7.036818 6.880472 1.772862 1.774277 0.000000 4.759425 4.230869 4.255021 5.324058 2.831472 6.726541 2.216028 7.850766 1.087348 2.100617 2.723384 3.809353 4.426260 4.769418 5.236205 5.481109 3.168213 2.591051 7.039880 6.883558 3.109857 2.554632 8.800393 7.988020 7.848826 0.000000 4.086706 2.829483 4.986186 6.237649 3.852143 7.440494 2.724769 8.669219 2.099513 1.087583 2.214426 2.823430 5.435460 4.810100 6.664742 6.127115 3.728585 4.463116 7.299010 7.801325 2.397708 3.443783 9.513380 8.598075 9.032224 3.063710 0.000000 2.629527 3.120467 6.681353 7.671160 5.248181 9.076478 4.506737 10.102120 3.200236 2.123517 1.094953 2.130809 7.205134 6.776720 7.843402 7.396951 4.891025 5.449271 9.122945 9.517541 4.626077 5.248561 11.071858 9.916681 10.282458 3.476642 2.542598 0.000000 2.608557 3.127825 6.413718 7.446232 4.923641 8.889534 4.144753 9.954569 2.643635 2.153496 1.095345 2.129314 6.720979 6.741021 7.418079 7.381657 4.875969 4.824192 9.103335 9.162997 4.632779 4.617736 10.937653 9.934066 9.988118 2.400003 3.109460 1.783998 0.000000 0.980954 2.392397 9.256003 10.500076 7.914909 11.824245 6.729308 13.032061 5.436016 4.417956 3.247927 1.950484 9.465462 9.314816 10.637985 10.457649 7.907731 8.042456 11.841373 12.045021 6.820098 7.003294 13.939949 13.013116 13.200436 5.541436 4.710004 3.537497 3.519316 0.000000 4.9305851 0.1802927 0.1768955 -9.89390 -9.88754 -9.88309 -9.88072 -9.87940 -9.87865 -9.87275 -1.03565 -0.94859 -0.74504 -0.72672 -0.70371 -0.66788 -0.62760 -0.58431 -0.55317 -0.51854 -0.51087 -0.49533 -0.44565 -0.43499 -0.42642 -0.41460 -0.40274 -0.39026 -0.37973 -0.37406 -0.35665 -0.34813 -0.33727 -0.33376 -0.32445 -0.31140 -0.30333 -0.29384 -0.28039 -0.27994 -0.27449 -0.26969 -0.26844 -0.23214 -0.21421 -0.04001 -0.01072 0.04164 0.08716 0.09392 0.10071 0.10556 0.11657 0.12504 0.13473 0.15002 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-0.00184 -0.00330 0.00549 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85944 0.95206 0.86605 1.00324 1.21106 1.26331 0.18862 0.41488 0.50551 1.13249 0.85920 0.97655 0.83574 1.31121 1.06932 1.01643 0.44827 0.19971 0.36319 1.17426 0.81420 0.72553 0.60186 0.86545 0.88619 0.92177 0.04072 0.14478 0.19581 1.17427 0.81422 0.72637 0.59632 0.86582 0.88521 0.92076 0.03778 0.14499 0.18985 1.17428 0.81421 0.72682 0.59861 0.85992 0.88602 0.92452 0.03498 0.13988 0.22431 1.17426 0.81427 0.72653 0.58712 0.86290 0.88852 0.92331 0.05033 0.13819 0.19998 1.17424 0.81419 0.72780 0.63221 0.87144 0.89034 0.93077 0.07618 0.13644 0.21337 1.17422 0.81434 0.72692 0.66935 0.89468 0.90495 0.92338 0.16949 0.18908 0.23060 1.17445 0.81403 0.75858 0.46183 0.89389 0.80719 0.88961 0.05945 0.19630 0.13055 1.17441 0.81412 0.75437 0.46352 0.87957 0.81830 0.90544 0.05650 0.15270 0.15558 1.17418 0.81416 0.73015 0.65446 0.86961 0.90690 0.94617 0.10106 0.15574 0.22402 1.17462 0.81402 0.81209 0.19919 0.85437 0.87929 0.71914 0.08709 0.09723 0.18014 0.51889 0.28845 0.51905 0.29064 0.51891 0.29051 0.51853 0.29506 0.51788 0.27102 0.51920 0.28180 0.51926 0.28290 0.51934 0.28112 0.51777 0.26696 0.51560 0.27623 0.51582 0.26624 0.51553 0.27275 0.51556 0.27287 0.52261 0.24302 0.51960 0.23205 0.50916 0.23841 0.51060 0.23151 0.47843 0.14500 0.1068 1.3452 -0.2318 1.3692 -66.9912 -80.2347 -71.8818 -5.4752 0.2821 0.0871 6.0447 -7.1988 1.1541 -5.4752 0.2821 0.0871 -171.5560 0.2664 -0.0419 1.1213 1.0958 -5.4411 -22.6810 -0.2366 -0.6678 -3.4544 -6432.3675 -309.0651 -155.2150 0.7289 16.7784 -16.3657 4.6152 -13.7077 -0.6622 -1402.6776 -1222.2708 -68.8129 18.2898 -2.0253 -0.2870 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322215 0.000000 8.648173 7.660872 0.000000 9.820600 8.991030 1.545215 0.000000 7.253531 6.493201 1.545175 2.581069 0.000000 11.193663 10.199648 2.581841 1.546033 3.964581 0.000000 6.140319 5.171968 2.580192 3.965975 1.552497 5.161976 0.000000 12.389089 11.522801 3.960581 2.576642 5.157702 1.543996 6.505606 0.000000 4.743842 4.148337 3.931112 5.136312 2.556117 6.478773 1.513433 7.712587 0.000000 3.734963 2.930086 4.981520 6.198050 3.656097 7.518833 2.548264 8.759270 1.357158 0.000000 2.407532 2.486112 6.354757 7.465160 4.925693 8.861189 3.958241 10.021668 2.536733 1.513933 0.000000 1.405805 1.248844 7.492563 8.724452 6.167565 10.044253 4.980344 11.288625 3.695571 2.531571 1.520826 0.000000 8.888801 7.898672 1.110540 2.180312 2.179702 2.811936 2.797970 4.248253 4.196668 5.341485 6.716827 7.764027 0.000000 8.785456 7.535654 1.110110 2.180555 2.180303 2.809441 2.812444 4.251506 4.233932 5.061601 6.516443 7.531886 1.775950 0.000000 9.884577 9.294342 2.180835 1.110302 2.812123 2.179793 4.253159 2.799557 5.247190 6.422204 7.569130 8.897863 2.534736 3.096492 0.000000 9.789469 8.986854 2.181738 1.110250 2.810754 2.179796 4.262218 2.805894 5.275247 6.189606 7.389382 8.694216 3.097093 2.539221 1.775885 0.000000 7.193462 6.465082 2.184725 2.824536 1.108567 4.264418 2.183583 5.292667 2.806995 3.620653 4.792077 6.104697 3.098117 2.535065 3.153674 2.599122 0.000000 7.338840 6.907136 2.180650 2.805933 1.110002 4.251005 2.185870 5.269870 2.771365 4.022517 5.079146 6.409542 2.539496 3.096087 2.579665 3.126102 1.776304 0.000000 11.298673 10.105385 2.810905 2.178449 4.251106 1.109238 5.282181 2.182144 6.666035 7.570785 8.975909 10.072422 3.138779 2.581781 3.093550 2.531033 4.450332 4.784055 0.000000 11.376059 10.372980 2.804219 2.178428 4.247998 1.109366 5.268452 2.181741 6.638725 7.756645 9.119841 10.243018 2.576986 3.123650 2.536037 3.093563 4.792857 4.444190 1.774528 0.000000 6.303398 4.956187 2.827090 4.271251 2.189673 5.301415 1.107489 6.707345 2.157566 2.670459 4.183373 5.009790 3.142693 2.605149 4.802365 4.469583 2.532721 3.101642 5.186920 5.468676 0.000000 6.523960 5.565321 2.776036 4.218145 2.172403 5.239736 1.111170 6.643401 2.154059 3.239050 4.561605 5.428545 2.532182 3.104349 4.412017 4.763957 3.088612 2.535198 5.423078 5.109095 1.779416 0.000000 13.342798 12.377816 4.780107 3.540110 6.097604 2.204460 7.358799 1.105632 8.640363 9.678002 10.987142 12.208758 4.937576 4.938404 3.817483 3.821040 6.280140 6.261210 2.529413 2.530656 7.485114 7.418960 0.000000 12.407155 11.560578 4.285713 2.842990 5.317144 2.198440 6.729773 1.106531 7.847309 8.795224 10.008140 11.307492 4.815038 4.479694 3.158865 2.619422 5.218519 5.487402 2.549704 3.108485 6.873461 7.039347 1.787160 0.000000 12.479628 11.797515 4.281758 2.844369 5.315984 2.197952 6.719686 1.106485 7.825269 8.957951 10.139842 11.461937 4.466727 4.814236 2.614143 3.171562 5.517123 5.193795 3.108321 2.546738 7.090145 6.799196 1.787279 1.785685 0.000000 4.793618 4.707031 4.308630 5.341490 2.874929 6.746088 2.227959 7.875956 1.103039 2.124187 2.755818 4.014612 4.484847 4.845409 5.219381 5.529749 3.200174 2.640292 7.099975 6.857115 3.123798 2.592766 8.844600 8.046340 7.833197 0.000000 4.145372 2.719692 5.078869 6.357647 3.958477 7.563559 2.791124 8.857270 2.130627 1.098711 2.226060 2.777002 5.486972 4.915767 6.758903 6.303000 3.846193 4.573561 7.453845 7.836773 2.450320 3.516887 9.716227 8.858922 9.186333 3.103732 0.000000 2.767149 3.034507 6.708793 7.676125 5.254952 9.109521 4.528634 10.172246 3.183637 2.170323 1.112113 2.115873 7.223609 6.839053 7.798160 7.440205 4.887350 5.426481 9.202769 9.490784 4.690443 5.299688 11.166888 10.038548 10.306772 3.396737 2.672903 0.000000 2.497447 3.277090 6.549332 7.587343 5.066037 9.026360 4.208669 10.133526 2.696892 2.182259 1.103762 2.149610 6.826650 6.884120 7.530823 7.580054 5.040712 4.978709 9.270332 9.226195 4.685660 4.674171 11.126358 10.170885 10.132261 2.457024 3.131959 1.769383 0.000000 0.996077 2.394638 9.403549 10.634458 8.061805 11.966703 6.860538 13.206317 5.536935 4.474568 3.275761 1.970682 9.608461 9.474564 10.742757 10.621234 8.025381 8.203750 12.021558 12.123374 6.929081 7.188597 14.134883 13.238107 13.332546 5.662203 4.721160 3.625618 3.459600 0.000000 4.7145878 0.1735979 0.1708234 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= 149 149 149 149 149 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 4941 LenP2D= 16234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.79D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 147 147 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.206405024880 -541.235497734425 -0.029092709545 -541.462346597926 -0.226848863502 -540.626482301692 0.835864296235 -541.494819121271 -0.868336819580 -541.579607007202 -0.084787885930 -541.580581585379 -0.000974578177 -541.580721661942 -0.000140076563 -541.580735112278 -0.000013450336 -541.580737390924 -0.000002278646 -541.580744240168 -0.000006849244 -541.580744322265 -0.000000082097 -541.580744311952 0.000000010313 -541.580744362910 -0.000000050958 -541.580744368127 -0.000000005217 -541.580744368253 -0.000000000126 -541.580744368267 -0.000000000014 -541.580744368263 0.000000000004 -541.580744368 18 5.394809951037e+02 -2.551789915390e+03 8.260572617246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20099358e-02 5.29239105e-01 -9.11900867e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017910684 0.025759978 -0.004525453 -0.001290315 -0.041785480 0.004958098 0.003302217 -0.006446950 0.001234442 -0.004410922 0.005825994 -0.000177325 0.010159052 0.002715287 0.000029889 -0.005847563 -0.004650968 -0.000503245 -0.000943690 0.004477852 -0.002743429 0.002318326 0.001166259 -0.000360117 0.005334142 -0.007447727 0.001647862 -0.002239020 0.004478121 0.002175289 0.002181457 -0.006955312 0.002516792 0.017381100 0.020296804 0.000100026 0.000287787 -0.006657702 -0.005975079 -0.000459471 -0.005972131 0.006618433 0.001125934 0.005808831 -0.006671979 -0.000435893 0.006687820 0.005872496 -0.001696630 0.005290659 0.004787932 -0.001235145 0.004937086 -0.006382094 -0.001560406 -0.006028114 0.005900151 0.000563325 -0.006437210 -0.005512611 -0.002060459 -0.003152353 0.005467046 0.003106400 -0.006689075 -0.005944314 0.007177455 -0.002158139 0.000996752 0.000135825 0.005364968 0.005425811 0.001891098 0.005162235 -0.005434866 0.000449675 0.004891058 -0.008461681 -0.001201772 -0.004543587 0.005698866 -0.005072425 0.008647541 0.002839349 -0.000377476 0.005665485 -0.003338620 -0.008671922 -0.008251229 -0.000238422 0.041785480 0.007685446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.588814064822 -541.588834602062 -0.000020537241 -541.588834427373 0.000000174690 -541.588834684021 -0.000000256649 -541.588834708942 -0.000000024921 -541.588834715314 -0.000000006372 -541.588834715461 -0.000000000147 -541.588834715516 -0.000000000055 -541.588834715518 -0.000000000003 -541.588834716 9 5.387676016374e+02 -2.531295544967e+03 8.162230987566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.811966 -18.769213 -10.040772 -9.923014 -9.903154 -9.902236 -9.894853 -9.890024 -9.886956 -9.886820 -9.885242 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.81197 -18.76921 -10.04077 -9.92301 -9.90315 -9.90224 -9.89485 -9.89002 -9.88696 -9.88682 -9.88524 -9.87830 -1.01771 -0.93811 -0.74107 -0.72323 -0.69911 -0.66476 -0.62414 -0.57835 -0.54665 -0.51756 -0.51121 -0.49307 -0.44463 -0.42760 -0.42394 -0.41410 -0.40124 -0.38348 -0.37953 -0.37134 -0.35255 -0.34743 -0.34020 -0.33254 -0.32768 -0.31103 -0.30382 -0.29405 -0.28144 -0.27961 -0.27806 -0.27221 -0.26848 -0.23646 -0.21532 -0.05156 -0.01947 0.03758 0.08441 0.08992 0.09825 0.10213 0.11109 0.12209 0.12605 0.14050 0.14620 0.14625 0.15331 0.15970 0.16524 0.17358 0.17913 0.18003 0.18198 0.18704 0.19508 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85936 0.95581 0.88808 0.99781 1.20551 1.23712 0.21674 0.43875 0.48489 1.13255 0.85916 0.97866 0.85015 1.29562 1.04364 1.03447 0.45034 0.24442 0.34507 1.17431 0.81422 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0.26193 0.51245 0.23536 0.50134 0.24683 0.50671 0.23659 0.47324 0.15169 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.416460 -0.234077 -0.360712 -0.353313 -0.376862 -0.354806 -0.458448 -0.695357 -0.170966 -0.179392 -0.556193 0.204546 0.186551 0.192407 0.186808 0.189433 0.209699 0.192834 0.195561 0.194672 0.210901 0.200005 0.215685 0.209974 0.209548 0.222191 0.252183 0.251828 0.256693 0.375069 0.00000 2.37923210e-01 5.11293002e-01 -2.68263408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6047 1.2996 -0.6819 1.5873 -70.1544 -78.6659 -74.4841 -5.6773 2.1881 1.9373 4.2804 -4.2311 -0.0493 -5.6773 2.1881 1.9373 -150.7816 -1.8980 -6.6342 -2.2760 7.3018 -14.7982 -11.3645 1.1419 -3.3316 -13.5224 -6775.4608 -292.3379 -183.2153 -33.7804 76.2288 -10.1223 20.7007 14.7474 15.9488 -1421.8276 -1320.2219 -72.3389 76.9395 10.2177 -6.8470 0 -541.5888347 3.453E-9 1.969E-5 3.1823496,-3.1457108,-0.0366388,-4.2209679,1.626766,1.4403453 C01 [X(C10H18O2)] 0.2379232 0.511293 -0.2682634 @ 0.000038938 -0.000032440 0.000028526 -0.000005769 -0.000068097 0.000049622 -0.000002553 -0.000013030 0.000001282 0.000000729 0.000014449 -0.000005043 -0.000006732 -0.000008108 -0.000005851 0.000006261 0.000003015 -0.000003106 0.000002947 0.000025731 0.000004169 -0.000000568 0.000001489 -0.000006141 0.000002408 -0.000012249 0.000008294 -0.000009699 0.000003119 -0.000006135 0.000018152 -0.000052150 0.000010821 -0.000028717 0.000110757 -0.000070140 0.000000080 -0.000001335 0.000004021 0.000001538 0.000005740 0.000004670 -0.000000407 -0.000003118 -0.000006112 -0.000000709 0.000003200 -0.000004790 0.000002271 0.000004693 -0.000002458 -0.000001022 -0.000003902 -0.000005176 -0.000000186 0.000007228 0.000003732 -0.000001727 -0.000002899 0.000002122 0.000002758 0.000000897 0.000009661 -0.000002891 -0.000015859 0.000004696 0.000002557 0.000005098 -0.000004845 0.000000214 0.000008188 -0.000007469 -0.000002204 0.000001926 -0.000009087 -0.000001877 0.000001694 0.000000708 -0.000002000 0.000002560 0.000004293 -0.000007030 0.000014988 -0.000004765 -0.000000534 0.000006575 -0.000003283 -0.000004228 -0.000008158 0.000007783 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000085855 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23059.inp" -scrdir="/scratch/" chk=000085855-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 000085855 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000048 0.095722 0.031448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.7160167105 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322215 0.000000 8.648172 7.660872 0.000000 9.820600 8.991029 1.545215 0.000000 7.253530 6.493200 1.545175 2.581068 0.000000 11.193662 10.199648 2.581841 1.546033 3.964581 0.000000 6.140319 5.171968 2.580192 3.965974 1.552497 5.161975 0.000000 12.389089 11.522801 3.960581 2.576643 5.157702 1.543997 6.505606 0.000000 4.743842 4.148337 3.931112 5.136311 2.556117 6.478773 1.513434 7.712588 0.000000 3.734962 2.930086 4.981520 6.198050 3.656097 7.518832 2.548263 8.759270 1.357159 0.000000 2.407532 2.486111 6.354757 7.465161 4.925694 8.861189 3.958242 10.021669 2.536733 1.513934 0.000000 1.405805 1.248843 7.492563 8.724451 6.167565 10.044252 4.980344 11.288625 3.695571 2.531571 1.520825 0.000000 8.888800 7.898672 1.110539 2.180311 2.179702 2.811936 2.797970 4.248254 4.196668 5.341484 6.716827 7.764027 0.000000 8.785455 7.535653 1.110111 2.180555 2.180303 2.809441 2.812444 4.251506 4.233932 5.061601 6.516443 7.531886 1.775950 0.000000 9.884577 9.294341 2.180835 1.110302 2.812123 2.179793 4.253159 2.799558 5.247190 6.422205 7.569130 8.897863 2.534735 3.096492 0.000000 9.789468 8.986854 2.181738 1.110251 2.810754 2.179796 4.262218 2.805895 5.275247 6.189606 7.389382 8.694216 3.097093 2.539220 1.775885 0.000000 7.193461 6.465081 2.184725 2.824536 1.108566 4.264418 2.183582 5.292668 2.806995 3.620653 4.792077 6.104696 3.098117 2.535065 3.153674 2.599122 0.000000 7.338840 6.907136 2.180650 2.805933 1.110002 4.251005 2.185870 5.269870 2.771364 4.022517 5.079146 6.409542 2.539495 3.096086 2.579665 3.126102 1.776303 0.000000 11.298673 10.105385 2.810906 2.178449 4.251107 1.109238 5.282181 2.182144 6.666035 7.570785 8.975910 10.072423 3.138779 2.581782 3.093550 2.531033 4.450333 4.784056 0.000000 11.376059 10.372980 2.804219 2.178427 4.247998 1.109367 5.268452 2.181742 6.638725 7.756644 9.119841 10.243017 2.576986 3.123650 2.536036 3.093564 4.792857 4.444189 1.774528 0.000000 6.303398 4.956187 2.827090 4.271251 2.189673 5.301414 1.107489 6.707345 2.157567 2.670459 4.183374 5.009791 3.142692 2.605149 4.802364 4.469582 2.532720 3.101642 5.186920 5.468675 0.000000 6.523960 5.565322 2.776035 4.218145 2.172403 5.239735 1.111171 6.643401 2.154060 3.239050 4.561606 5.428545 2.532182 3.104349 4.412017 4.763956 3.088611 2.535198 5.423078 5.109095 1.779416 0.000000 13.342798 12.377816 4.780107 3.540110 6.097604 2.204460 7.358799 1.105632 8.640363 9.678002 10.987143 12.208758 4.937576 4.938404 3.817483 3.821041 6.280140 6.261210 2.529413 2.530656 7.485114 7.418960 0.000000 12.407155 11.560579 4.285714 2.842991 5.317144 2.198440 6.729773 1.106530 7.847309 8.795224 10.008141 11.307492 4.815038 4.479694 3.158865 2.619423 5.218520 5.487402 2.549704 3.108486 6.873461 7.039347 1.787160 0.000000 12.479628 11.797516 4.281759 2.844369 5.315985 2.197952 6.719686 1.106485 7.825270 8.957951 10.139843 11.461937 4.466727 4.814236 2.614143 3.171562 5.517124 5.193796 3.108321 2.546739 7.090145 6.799196 1.787279 1.785685 0.000000 4.793618 4.707031 4.308629 5.341490 2.874929 6.746088 2.227958 7.875956 1.103038 2.124187 2.755819 4.014612 4.484846 4.845408 5.219381 5.529748 3.200173 2.640292 7.099975 6.857115 3.123798 2.592765 8.844600 8.046340 7.833197 0.000000 4.145372 2.719692 5.078869 6.357647 3.958476 7.563559 2.791123 8.857270 2.130627 1.098710 2.226060 2.777002 5.486972 4.915766 6.758903 6.302999 3.846192 4.573560 7.453844 7.836772 2.450320 3.516887 9.716227 8.858922 9.186333 3.103732 0.000000 2.767149 3.034507 6.708792 7.676125 5.254952 9.109521 4.528634 10.172246 3.183637 2.170324 1.112113 2.115873 7.223609 6.839053 7.798160 7.440204 4.887349 5.426481 9.202769 9.490784 4.690444 5.299689 11.166888 10.038548 10.306772 3.396738 2.672904 0.000000 2.497447 3.277090 6.549332 7.587343 5.066037 9.026360 4.208669 10.133526 2.696892 2.182260 1.103762 2.149611 6.826650 6.884120 7.530822 7.580054 5.040711 4.978709 9.270332 9.226195 4.685660 4.674171 11.126358 10.170885 10.132261 2.457024 3.131959 1.769382 0.000000 0.996077 2.394639 9.403549 10.634458 8.061806 11.966703 6.860539 13.206318 5.536936 4.474568 3.275761 1.970682 9.608461 9.474564 10.742757 10.621234 8.025381 8.203750 12.021559 12.123374 6.929082 7.188597 14.134884 13.238108 13.332546 5.662204 4.721161 3.625619 3.459601 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,12,1,2/CRV:7.3,8.3,10.3,12.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.7145879 0.1735979 0.1708234 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= 5886 NPrTT= 29226 LenC2= 4941 LenP2D= 16234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.79D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.231907780924 -541.235748863823 -0.003841082899 -541.451428311467 -0.215679447644 -540.629620868085 0.821807443382 -541.510501597111 -0.880880729026 -541.587552348220 -0.077050751110 -541.588570655242 -0.001018307022 -541.588787488799 -0.000216833557 -541.588799923659 -0.000012434859 -541.588857657690 -0.000057734031 -541.588857597484 0.000000060206 -541.588857771747 -0.000000174263 -541.588857799156 -0.000000027409 -541.588857812664 -0.000000013508 -541.588857814137 -0.000000001473 -541.588857814170 -0.000000000033 -541.588857814178 -0.000000000008 -541.588857814 17 5.387675166045e+02 -2.531295392727e+03 8.162230015979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932062. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.48D+02 7.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 6.74D+01 3.25D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.59D-01 5.36D-02. 89 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 8.74D-05 9.47D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 3.68D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.39D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.359 0.333 100.829 5.484 -3.234 87.852 205.645 0.864 186.438 18.439 -15.471 154.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.800S 2017-06-14T02:36:54.000+02:00 -18.81197 -18.76921 -10.04077 -9.92302 -9.90316 -9.90224 -9.89486 -9.89003 -9.88696 -9.88682 -9.88524 -9.87830 -1.01771 -0.93811 -0.74107 -0.72323 -0.69911 -0.66477 -0.62414 -0.57835 -0.54665 -0.51756 -0.51122 -0.49307 -0.44463 -0.42760 -0.42394 -0.41410 -0.40124 -0.38348 -0.37953 -0.37134 -0.35255 -0.34743 -0.34020 -0.33254 -0.32768 -0.31103 -0.30382 -0.29405 -0.28144 -0.27961 -0.27806 -0.27221 -0.26849 -0.23646 -0.21532 -0.05156 -0.01947 0.03758 0.08441 0.08992 0.09825 0.10213 0.11109 0.12209 0.12605 0.14050 0.14620 0.14624 0.15331 0.15969 0.16524 0.17358 0.17913 0.18002 0.18197 0.18704 0.19507 0.20036 0.20631 0.22236 0.23372 0.23605 0.23940 0.25207 0.25342 0.26280 0.27953 0.28692 0.29679 0.30130 0.30819 0.31861 0.32931 0.33249 0.34201 0.34520 0.36154 0.37153 0.37853 0.39660 0.40187 0.42152 0.42357 0.43599 0.44077 0.45832 0.47320 0.49055 0.50554 0.51004 0.51353 0.53382 0.55041 0.58975 0.60637 0.61754 0.64445 0.66171 0.70734 0.72008 0.77104 0.80876 0.82410 0.84732 0.85862 0.88590 0.90828 0.91320 0.94901 0.96815 0.99180 0.99373 1.00608 1.01220 1.03200 1.07688 1.08538 1.08940 1.10368 1.13540 1.15062 1.16359 1.18139 1.20150 1.22462 1.27599 1.33812 1.37067 1.39025 1.50225 1.55966 1.66487 22.35620 22.43766 22.51129 22.57635 22.61091 22.62870 22.65754 22.67685 22.68546 22.72924 41.44880 41.51796 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.416446 -0.234067 -0.360771 -0.353362 -0.376946 -0.354787 -0.458456 -0.695421 -0.170973 -0.179419 -0.556116 0.204488 0.186575 0.192443 0.186840 0.189449 0.209724 0.192865 0.195571 0.194667 0.210918 0.200019 0.215697 0.209985 0.209571 0.222199 0.252181 0.251828 0.256679 0.375063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.041383 -0.234067 0.018247 0.022927 0.025643 0.035452 -0.047520 -0.060168 0.051226 0.072762 -0.047608 0.204488 0.00000 2.38687525e-01 -5.70999038e-01 8.31526711e-02 1.64358559e+02 3.32623084e-01 1.00829358e+02 5.48402563e+00 -3.23430586e+00 8.78521462e+01 -12.2116 -0.0010 -0.0006 -0.0004 1.7334 13.8655 21.5720 31.5421 37.6493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2551 29.5933 37.3782 47.8451 71.4791 85.5966 113.8542 123.2218 139.6279 214.6806 231.8794 238.7528 268.4519 307.1622 375.4324 419.9837 476.5408 494.8276 533.7635 599.0036 647.7072 720.5757 732.7962 756.7944 795.3118 860.9222 877.4545 889.4221 933.7301 966.5049 978.3306 1002.1722 1013.0891 1028.4250 1047.9634 1065.4343 1078.2008 1102.4372 1115.3083 1140.3452 1178.3600 1194.5618 1223.2592 1236.2040 1242.0963 1268.7537 1273.3066 1285.0694 1290.1714 1297.0854 1298.3090 1322.5551 1345.8865 1353.8121 1362.3530 1390.5752 1430.0443 1455.5911 1461.9925 1464.8683 1473.2476 1478.5278 1481.6556 1488.2710 1671.2811 1692.1013 2950.6487 2952.9023 2954.7171 2957.0907 2964.4823 2969.0325 2971.8769 2987.2827 3000.5044 3013.4459 3028.3364 3043.2245 3061.3725 3064.8503 3068.5747 3070.7441 3114.1766 3510.8896 4.4749 4.7368 3.1207 2.4745 2.2810 4.1234 2.4471 2.1306 2.2321 2.5901 3.1610 1.1487 2.1825 4.0718 4.0710 2.9170 3.4228 2.2071 2.6832 3.6441 1.4266 1.0646 1.1257 1.4263 1.3092 3.9360 1.2994 1.9017 2.3884 1.3356 1.1034 2.8545 3.3664 2.2920 1.9728 2.3435 2.2102 2.4967 2.3399 1.7617 1.4167 1.5530 1.2719 1.3635 1.4095 1.3052 1.1546 1.1042 1.1511 1.3412 1.1945 1.4696 1.5264 1.6722 1.7750 1.2178 1.0875 1.0847 1.0692 1.0774 1.0776 1.0426 1.0800 1.0870 8.5170 6.6258 1.0596 1.0613 1.0591 1.0677 1.0602 1.0597 1.0364 1.0968 1.0988 1.0993 1.1028 1.1031 1.0908 1.0923 1.1006 1.0993 1.0902 1.0639 0.0011 0.0024 0.0026 0.0033 0.0069 0.0178 0.0187 0.0191 0.0256 0.0703 0.1001 0.0386 0.0927 0.2263 0.3381 0.3032 0.4580 0.3184 0.4504 0.7704 0.3526 0.3257 0.3562 0.4813 0.4879 1.7188 0.5894 0.8864 1.2269 0.7351 0.6223 1.6891 2.0357 1.4283 1.2765 1.5673 1.5139 1.7878 1.7149 1.3497 1.1590 1.3057 1.1214 1.2276 1.2813 1.2379 1.1029 1.0744 1.1289 1.3294 1.1863 1.5145 1.6291 1.8057 1.9410 1.3875 1.3104 1.3540 1.3465 1.3621 1.3780 1.3429 1.3970 1.4185 14.0164 11.1774 5.4352 5.4525 5.4479 5.5007 5.4897 5.5036 5.3931 5.7668 5.8283 5.8817 5.9589 6.0192 6.0231 6.0455 6.1061 6.1074 6.2295 7.7266 0.0743 0.6381 0.3282 0.3510 0.2054 0.4233 0.6392 0.0982 0.0282 1.4087 0.4290 0.0385 2.6462 0.5226 9.7925 2.6922 6.9527 20.5567 14.4742 30.3552 132.1818 12.1586 1.1199 1.3696 6.2413 1.8061 3.0481 5.5031 3.7872 14.7328 61.0604 2.4273 23.4574 183.0696 70.9507 6.9306 0.1894 25.2864 3.4123 28.2043 4.1642 0.3955 4.3837 0.1506 1.5265 1.3268 0.1588 0.9769 0.4628 11.0149 0.3788 12.7901 3.0967 0.2403 44.0571 10.9537 35.1878 2.9825 0.1190 1.1754 1.5560 12.3103 4.6372 22.6091 214.3238 1.8051 0.7086 16.6239 4.8856 15.1499 2.4291 157.1157 39.5005 1.7064 2.0572 2.1990 8.2596 105.4179 0.4144 43.1102 101.4057 55.9289 17.2974 18.9578 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.02 0.26 -0.07 -0.01 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