Gaussian 09 GINC-KIMIK2026 CBGUSER 000284510 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6779.inp" -scrdir="/scratch/" chk=000284510.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284510 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 9 34 35 6 7 17 18 9 19 20 8 21 22 10 11 23 24 13 15 12 25 14 16 14 26 27 28 29 30 31 32 33 1.4466 1.4468 1.7249 1.7526 1.0187 1.0187 1.5349 1.5368 1.1079 1.1077 1.5301 1.1117 1.1117 1.5065 1.1087 1.1097 1.4105 1.4016 1.1112 1.1113 1.4033 1.4958 1.4019 1.0883 1.4027 1.495 1.3951 1.0891 1.0874 1.0996 1.0976 1.0988 1.0978 1.0978 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 34 6 6 6 7 7 17 5 5 5 9 9 19 5 5 5 8 8 21 7 7 10 1 1 1 6 6 23 8 8 13 8 8 12 11 11 14 10 10 14 12 12 13 10 10 10 28 28 29 12 12 12 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 34 35 35 7 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 10 11 11 6 23 24 23 24 24 13 15 15 12 25 25 14 16 16 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.4036 106.1614 110.0466 106.1513 109.9701 102.4353 117.714 117.7136 108.4729 111.2591 110.3124 110.2823 109.4909 109.6989 105.6429 111.2783 109.4751 109.5004 110.1478 110.0944 106.2139 110.6083 110.3481 109.9652 110.7002 110.2096 104.8673 121.6903 118.6669 119.6417 110.1769 111.5231 111.5592 109.9032 109.8605 103.6434 119.0839 121.5369 119.3783 120.9573 119.5105 119.5321 119.2568 120.3029 120.4357 121.0369 119.6484 119.3146 120.0228 120.1647 119.8124 111.1003 112.5379 111.5841 106.9195 107.4462 106.9633 112.2742 112.3275 110.587 106.9881 107.1934 107.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 7 7 11 11 7 7 10 10 8 8 15 15 8 8 8 13 13 13 8 8 25 25 11 11 16 16 11 11 11 14 14 14 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 34 35 34 35 34 35 6 23 24 6 23 24 6 23 24 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 10 11 10 11 10 11 13 15 13 15 12 25 12 25 14 26 14 26 28 29 30 28 29 30 14 16 14 16 13 27 13 27 31 32 33 31 32 33 12 27 12 27 131.0076 -1.856 1.7736 -131.0901 -113.5651 113.5713 -67.4816 170.1882 54.8189 67.4117 -54.9185 -170.2879 179.9444 57.6142 -57.7551 -179.394 58.6145 -57.4525 -57.6736 -179.6651 64.2679 58.6424 -63.3491 -179.416 -178.7806 -55.9443 59.2624 59.0223 -178.1415 -62.9347 -56.4791 66.3571 -178.4361 -179.3633 -56.0828 57.3396 -57.7627 65.5178 178.9403 59.0404 -177.6791 -64.2566 89.5681 -90.0518 -33.0631 147.317 -148.6186 31.7615 -179.8639 0.4748 -0.2476 -179.9089 179.7768 -0.2934 0.1489 -179.9213 0.1644 -179.8013 179.8332 -0.1325 65.8653 -174.2755 -54.0187 -113.7951 6.0642 126.321 0.038 179.2566 -179.8919 -0.6732 -0.1236 179.7899 -179.3412 0.5723 31.989 152.6224 -87.6858 -148.8016 -28.1682 91.5235 0.022 -179.8919 179.9878 0.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 47363 LenC2= 8180 LenP2D= 25995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.94D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00304 0.00367 0.00678 0.00718 0.00832 0.00964 0.00992 0.01476 0.01493 0.01594 0.01859 0.02005 0.02061 0.02066 0.02093 0.02095 0.02114 0.03552 0.03731 0.04108 0.04264 0.04585 0.04800 0.04906 0.05460 0.07093 0.07144 0.07215 0.07244 0.08034 0.08167 0.08524 0.09093 0.09310 0.09545 0.11200 0.11713 0.11925 0.12084 0.12663 0.12848 0.15971 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16202 0.16693 0.17546 0.21832 0.21900 0.21972 0.22329 0.22565 0.23538 0.24523 0.24694 0.24994 0.24998 0.25012 0.26095 0.28807 0.29146 0.30706 0.32125 0.32417 0.32427 0.32468 0.32492 0.32668 0.32738 0.32830 0.32853 0.32854 0.33454 0.33692 0.33788 0.33876 0.33927 0.33967 0.34250 0.34938 0.35035 0.35185 0.41322 0.41445 0.44456 0.44546 0.45138 0.45292 0.46225 0.51351 0.58189 0.97425 RFO step: Lambda=-2.23598895D-06. 1 2 3 0.00184640 0.00000202 0.00000000 0.00000897 0.00000890 0.00000890 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.08053 3.08068 3.50354 3.64561 1.95651 1.95650 2.92943 2.93936 2.09355 2.09398 2.88661 2.09212 2.09221 2.87922 2.09169 2.09275 2.69935 2.67771 2.08153 2.08157 2.67774 2.87420 2.67730 2.07656 2.67689 2.87139 2.66860 2.07337 2.07314 2.09260 2.08532 2.09063 2.08758 2.08704 2.09334 2.12903 1.87991 1.88833 1.87867 1.88901 1.76461 1.87803 1.87853 1.96035 1.95046 1.92078 1.91830 1.90057 1.91183 1.85960 1.92987 1.91396 1.91258 1.91578 1.91507 1.87579 1.96083 1.89645 1.89133 1.93454 1.91554 1.86199 2.12136 2.07963 2.08165 1.91409 1.79866 1.79903 1.99563 1.99461 1.94022 2.06406 2.12644 2.09259 2.13844 2.06898 2.07575 2.05349 2.11428 2.11515 2.12470 2.07576 2.08273 2.10398 2.08850 2.09070 1.94873 1.93392 1.95950 1.87566 1.86459 1.87726 1.94845 1.94550 1.93944 1.88487 1.87034 1.87156 2.21562 0.09924 -0.10983 -2.22620 -2.08886 2.07795 -1.16668 2.98450 0.96434 1.17295 -0.95906 -2.97921 -3.13903 1.01215 -1.00801 -3.13082 1.03742 -1.01765 -1.01691 -3.13186 1.09626 1.02589 -1.08906 3.13905 -3.13548 -0.98850 1.02832 1.02211 -3.11410 -1.09728 -1.00528 1.14169 -3.12467 3.13906 -1.13436 1.12945 -1.03025 0.97950 -3.03986 1.02738 3.03714 -0.98223 1.52495 -1.58100 -0.60047 2.57677 -2.65275 0.52449 -3.10091 0.05502 0.00500 -3.12226 3.10480 -0.04166 -0.00197 3.13476 -0.00099 3.14004 3.12656 -0.01560 1.10493 -3.08807 -0.98864 -2.02210 0.06808 2.16752 -0.00510 3.11262 3.14138 -0.02410 0.00911 -3.13674 -3.10859 0.02874 0.57010 2.67975 -1.51688 -2.59622 -0.48657 1.59998 -0.00626 3.13960 3.13590 -0.00143 -0.00039 -0.00040 0.00042 -0.00008 -0.00041 -0.00041 -0.00010 0.00006 -0.00002 -0.00001 -0.00014 0.00001 0.00001 -0.00015 -0.00001 0.00001 -0.00006 -0.00011 0.00003 0.00002 -0.00008 -0.00007 -0.00008 -0.00003 -0.00006 -0.00008 -0.00010 -0.00004 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00008 -0.00005 0.00014 -0.00006 0.00014 -0.00010 -0.00008 -0.00008 0.00015 -0.00007 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00003 -0.00005 0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00003 -0.00006 -0.00014 0.00013 0.00005 0.00004 -0.00004 -0.00005 -0.00004 -0.00006 0.00006 0.00007 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00156 -0.00157 0.00340 -0.00198 -0.00107 -0.00107 -0.00020 0.00011 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0.00120 -0.00035 -0.00026 -0.00022 -0.00034 -0.00025 -0.00021 -0.00012 -0.00004 0.00000 -0.00040 -0.00083 -0.00068 -0.00039 -0.00082 -0.00067 -0.00051 -0.00094 -0.00079 0.00036 0.00151 -0.00087 0.00025 0.00139 -0.00098 0.00028 0.00143 -0.00095 -0.00095 -0.00089 -0.00051 -0.00045 -0.00063 -0.00057 -0.00032 -0.00128 -0.00038 -0.00134 0.00041 0.00018 0.00046 0.00024 0.00003 -0.00009 0.00098 0.00085 -0.00163 -0.00148 -0.00156 -0.00261 -0.00246 -0.00254 -0.00018 0.00015 0.00005 0.00038 -0.00018 0.00010 -0.00051 -0.00022 0.00142 0.00141 0.00144 0.00176 0.00175 0.00178 0.00025 -0.00003 0.00038 0.00009 3.07908 3.07921 3.50774 3.64386 1.95565 1.95564 2.92899 2.93965 2.09348 2.09395 2.88645 2.09216 2.09223 2.87879 2.09164 2.09276 2.69926 2.67751 2.08161 2.08164 2.67760 2.87405 2.67715 2.07649 2.67677 2.87123 2.66843 2.07327 2.07303 2.09241 2.08516 2.09056 2.08743 2.08686 2.09319 2.12803 1.87973 1.88962 1.87835 1.89035 1.76338 1.87698 1.87753 1.96205 1.95022 1.92084 1.91839 1.90067 1.91173 1.85971 1.92963 1.91396 1.91267 1.91584 1.91525 1.87571 1.96058 1.89631 1.89161 1.93441 1.91574 1.86205 2.12133 2.07967 2.08165 1.91491 1.79942 1.79979 1.99505 1.99417 1.93926 2.06415 2.12646 2.09249 2.13834 2.06898 2.07585 2.05363 2.11421 2.11510 2.12463 2.07591 2.08264 2.10393 2.08863 2.09062 1.94854 1.93405 1.95912 1.87581 1.86485 1.87733 1.94840 1.94542 1.93918 1.88493 1.87050 1.87176 2.21461 0.09737 -0.10917 -2.22642 -2.08904 2.07690 -1.16611 2.98491 0.96524 1.17425 -0.95791 -2.97759 -3.13816 1.01287 -1.00681 -3.13116 1.03716 -1.01787 -1.01724 -3.13211 1.09605 1.02577 -1.08910 3.13906 -3.13588 -0.98933 1.02764 1.02172 -3.11492 -1.09795 -1.00580 1.14075 -3.12546 3.13942 -1.13286 1.12858 -1.03001 0.98090 -3.04085 1.02766 3.03857 -0.98318 1.52400 -1.58189 -0.60098 2.57632 -2.65338 0.52392 -3.10123 0.05373 0.00462 -3.12360 3.10521 -0.04148 -0.00151 3.13500 -0.00096 3.13994 3.12753 -0.01475 1.10330 -3.08956 -0.99020 -2.02471 0.06562 2.16498 -0.00528 3.11276 3.14143 -0.02372 0.00893 -3.13664 -3.10910 0.02852 0.57152 2.68116 -1.51545 -2.59445 -0.48482 1.60176 -0.00601 3.13957 3.13628 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000081 0.007067 0.001847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.349149e-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 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 9 34 35 6 7 17 18 9 19 20 8 21 22 10 11 23 24 13 15 12 25 14 16 14 26 27 28 29 30 31 32 33 1.6301 1.6302 1.854 1.9292 1.0353 1.0353 1.5502 1.5554 1.1079 1.1081 1.5275 1.1071 1.1071 1.5236 1.1069 1.1074 1.4284 1.417 1.1015 1.1015 1.417 1.521 1.4168 1.0989 1.4165 1.5195 1.4122 1.0972 1.0971 1.1074 1.1035 1.1063 1.1047 1.1044 1.1077 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 34 6 6 6 7 7 17 5 5 5 9 9 19 5 5 5 8 8 21 7 7 10 1 1 1 6 6 23 8 8 13 8 8 12 11 11 14 10 10 14 12 12 13 10 10 10 28 28 29 12 12 12 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 34 35 35 7 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 10 11 11 6 23 24 23 24 24 13 15 15 12 25 25 14 16 16 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 121.9845 107.7111 108.1935 107.6401 108.2326 101.1044 107.603 107.632 112.3196 111.7529 110.0527 109.9104 108.8947 109.5399 106.5473 110.5735 109.6616 109.5825 109.7663 109.7255 107.4751 112.3472 108.6586 108.3652 110.8412 109.7526 106.6839 121.5449 119.1541 119.27 109.6695 103.0555 103.0769 114.3409 114.2827 111.1665 118.2621 121.836 119.8968 122.5237 118.544 118.9317 117.6565 121.1396 121.1894 121.7363 118.9322 119.3315 120.5491 119.662 119.7884 111.6542 110.8055 112.2711 107.4675 106.833 107.5589 111.638 111.4689 111.1218 107.9952 107.1628 107.2326 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 7 7 11 11 7 7 10 10 8 8 15 15 8 8 8 13 13 13 8 8 25 25 11 11 16 16 11 11 11 14 14 14 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 34 35 34 35 34 35 6 23 24 6 23 24 6 23 24 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 10 11 10 11 10 11 13 15 13 15 12 25 12 25 14 26 14 26 28 29 30 28 29 30 14 16 14 16 13 27 13 27 31 32 33 31 32 33 12 27 12 126.9454 5.6862 -6.2927 -127.5519 -119.6827 119.058 -66.8461 170.9991 55.2525 67.205 -54.9498 -170.6964 -179.8531 57.9921 -57.7545 -179.3826 59.4396 -58.3072 -58.2645 -179.4423 62.8109 58.7791 -62.3987 179.8545 -179.6498 -56.6371 58.9182 58.5627 -178.4246 -62.8694 -57.5985 65.4143 -179.0305 179.855 -64.9943 64.7129 -59.0292 56.1215 -174.1714 58.8645 174.0152 -56.2776 87.3733 -90.5844 -34.4042 147.638 -151.9913 30.0509 -177.669 3.1522 0.2865 -178.8923 177.892 -2.3867 -0.1128 179.6085 -0.0568 179.9108 179.1385 -0.894 63.308 -176.9336 -56.6446 -115.8576 3.9007 124.1897 -0.2919 178.3397 179.9878 -1.3806 0.5218 -179.7222 -178.1091 1.6468 32.6644 153.5384 -86.911 -148.7524 -27.8784 91.6722 -0.3587 179.8856 179.6738 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446596 0.000000 1.446817 2.510849 0.000000 1.724927 2.541082 2.541085 0.000000 4.086836 4.592653 4.581981 5.239234 0.000000 2.694960 3.181512 3.179523 4.095208 1.534907 0.000000 5.228188 5.541661 5.539039 6.582900 1.536774 2.535381 0.000000 6.539085 6.908775 6.889602 7.740836 2.502187 3.866634 1.506492 0.000000 1.752600 2.627237 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2.965578 4.586911 2.187152 1.107100 2.808578 4.223493 2.168605 4.856429 5.261134 6.580801 6.242061 6.980873 4.500536 7.771428 3.105089 2.540881 0.000000 2.988930 2.957728 3.724998 4.583556 2.186169 1.107149 2.798278 4.219716 2.168119 5.283002 4.820861 6.212381 6.558873 6.954469 5.424566 7.134231 2.544462 3.103341 1.785385 0.000000 5.460009 5.906820 5.486616 6.986019 2.178578 2.771761 1.106876 2.178667 4.192347 2.752237 3.400612 4.620164 4.137408 4.894125 2.677836 5.933692 3.088896 2.545233 2.551838 3.092446 0.000000 5.469642 5.477894 5.945264 6.984686 2.175148 2.785676 1.107437 2.165249 4.192892 3.435953 2.661489 4.063258 4.582390 4.836793 4.032589 5.057327 2.514016 3.092814 3.133479 2.555221 1.776351 0.000000 2.427974 3.748612 2.977611 2.969572 2.874755 2.221180 4.316787 5.333067 1.101497 5.820109 6.184095 7.315460 6.991253 7.654191 5.540338 8.412056 3.211284 2.665036 2.545071 3.117814 4.482854 4.824362 0.000000 2.428305 2.979500 3.749063 2.967605 2.871677 2.220495 4.307776 5.327307 1.101519 6.184061 5.804409 6.976784 7.277553 7.626575 6.324670 7.813270 2.659550 3.212296 3.117803 2.544534 4.815081 4.461935 1.817374 0.000000 7.204990 7.141693 7.968931 8.404754 3.444519 4.597435 2.709455 2.168732 5.638282 3.444138 1.098869 2.172792 3.891063 3.420988 4.743382 2.755161 3.033252 4.111833 5.237231 4.434459 3.686271 2.415741 6.186279 5.507908 0.000000 9.503536 10.210854 9.623223 10.518546 5.435251 6.851060 4.743041 3.436205 7.748594 2.171623 3.889385 3.444381 1.097180 2.171630 2.729573 4.728281 5.679690 4.990942 6.910089 7.424783 4.860143 5.547162 7.577058 8.054520 4.988231 0.000000 10.421226 10.839381 10.878538 11.393847 6.184892 7.704169 5.456068 3.933742 8.586831 3.457935 3.424208 2.179053 2.176472 1.097058 4.719787 2.768313 6.015207 6.051200 8.060152 8.032575 5.972674 5.913997 8.632292 8.602914 4.334853 2.494646 0.000000 7.296997 8.037177 7.010240 8.646743 3.959736 4.797113 3.074425 2.934063 5.962077 2.186904 4.251178 4.914249 3.258672 4.491333 1.107356 6.400852 4.810891 3.663676 4.373873 5.373498 2.383172 3.929163 5.867790 6.657510 5.021574 3.465008 5.374114 0.000000 8.175648 9.089323 7.964284 9.254803 4.656299 5.748995 4.115332 3.485195 6.636987 2.173331 4.628264 4.884018 2.627719 4.038911 1.103504 6.376043 5.309935 4.020557 5.484190 6.492760 3.769290 5.113058 6.320172 7.225410 5.600555 2.346572 4.704798 1.782567 0.000000 6.401416 7.363811 6.244607 7.480371 3.105506 4.060015 2.951669 2.900134 4.876959 2.193783 4.242913 4.941555 3.312816 4.542410 1.106314 6.442230 3.900723 2.381815 3.804162 4.904704 2.615488 4.040452 4.559789 5.524887 4.999126 3.540368 5.439650 1.777553 1.782768 0.000000 9.346842 9.251112 10.265064 10.286925 5.629722 6.896922 5.117782 4.135662 7.681568 4.917527 2.738820 2.183364 4.605552 3.424664 6.420500 1.104702 4.958162 6.068874 7.634401 6.779813 6.079176 4.951404 8.135592 7.321607 2.535975 5.552133 3.750308 6.908715 6.994918 6.798145 0.000000 10.543355 10.645549 11.327709 11.442132 6.540583 7.970770 5.951780 4.639448 8.759362 4.919966 3.437204 2.181034 4.112048 2.717358 6.412116 1.104417 5.999603 6.726477 8.595863 8.036614 6.779722 6.036323 9.035853 8.492639 3.761753 4.808746 2.510830 7.006016 6.717132 6.944258 1.787160 0.000000 10.354142 10.274378 11.080377 11.483386 6.418971 7.706454 5.511413 4.354071 8.721467 4.890171 3.071243 2.179217 4.359347 3.105424 6.378023 1.107748 6.002782 6.829151 8.256630 7.582150 6.263851 5.337554 9.156374 8.539026 3.159942 5.194593 3.232727 6.705692 6.841245 7.015432 1.780362 1.780932 0.000000 2.381221 3.509873 2.724183 1.035341 6.072816 4.893378 7.409896 8.613806 3.585047 9.180477 9.390124 10.588534 10.389671 11.031926 8.778797 11.565221 6.294525 6.052932 4.981951 5.276895 7.452061 7.653167 3.405905 3.834536 9.196230 10.959657 12.014312 8.943895 9.526444 7.768825 11.137166 12.223575 12.278156 0.000000 2.381608 2.725797 3.512819 1.035337 6.065379 4.888362 7.399067 8.603826 3.580359 9.396218 9.151001 10.362695 10.566910 11.006384 9.260634 11.153321 6.039593 6.293074 5.277149 4.973218 7.640392 7.436710 3.832651 3.397262 8.771973 11.270105 11.986729 9.447073 10.110866 8.334563 10.581940 11.841662 11.842566 1.719893 0.000000 1.0513288 0.1406407 0.1309771 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 47363 LenC2= 8088 LenP2D= 25558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.40D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.10302275242 -1070.18257024110 -0.079547488682 -1070.60723739998 -0.424667158878 -1070.64339414680 -0.036156746827 -1070.74401647756 -0.100622330753 -1070.74630681082 -0.002290333267 -1070.74669098040 -0.000384169575 -1070.74671732844 -0.000026348042 -1070.74671805168 -0.000000723242 -1070.74694619644 -0.000228144760 -1070.74694639570 -0.000000199259 -1070.74694635126 0.000000044439 -1070.74694651568 -0.000000164419 -1070.74694652765 -0.000000011966 -1070.74694652826 -0.000000000616 -1070.74694652834 -0.000000000074 -1070.74694652836 -0.000000000020 -1070.74694653 17 1.068097268264e+03 -4.902054632334e+03 1.568328269565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.55464331e-01 -2.06271377e-01 1.23894440e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022646926 -0.022185877 0.128496270 0.023927941 -0.145927988 -0.115263856 0.034710603 0.174841365 -0.057083290 0.027817886 -0.007902320 0.038477859 0.004587405 -0.000412734 0.002117620 -0.000020348 0.001655815 -0.009014949 0.000164544 0.002176359 -0.007408277 0.002980983 -0.002078080 -0.008460998 -0.066357422 -0.003217360 0.029563063 -0.002135376 0.004871906 0.003192836 -0.001681538 0.001587907 0.001386136 -0.002808697 -0.007062559 0.002849748 -0.002528145 0.004509259 0.001747345 -0.004000992 -0.000275831 0.001362429 0.005531905 0.008501537 -0.000907328 -0.005843657 -0.009519821 0.000107346 -0.000332979 -0.000909731 -0.001015066 0.000333106 0.001170370 -0.000189026 -0.000109688 -0.001647965 0.001849692 -0.000113561 0.000996700 0.002327854 0.001684689 0.000121889 0.002851369 0.000436483 -0.001179961 0.002971716 0.009908913 0.001480513 -0.006288448 0.009868440 0.000262279 -0.006482247 0.002757629 -0.005180275 -0.002298807 -0.001326384 0.004864296 0.001486086 -0.005815027 -0.001286807 0.002236128 0.002613972 0.002417242 -0.004390394 -0.003588723 0.001337020 0.001904845 0.005035138 0.001169595 0.000933835 0.003344707 -0.003298365 -0.000242303 -0.003488904 0.000968469 0.002797186 -0.002941273 -0.002221198 -0.003947522 -0.004555894 0.012972121 -0.000612130 -0.005408809 -0.011597768 -0.005054718 0.174841365 0.030378945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.82100717858 -1070.82106285386 -0.000055675275 -1070.82080086061 0.000261993250 -1070.82111607922 -0.000315218612 -1070.82113306864 -0.000016989418 -1070.82141013646 -0.000277067826 -1070.82140892991 0.000001206557 -1070.82141041888 -0.000001488974 -1070.82141042400 -0.000000005124 -1070.82141045675 -0.000000032744 -1070.82141045807 -0.000000001322 -1070.82141045824 -0.000000000169 -1070.82141045827 -0.000000000027 -1070.82141046 13 1.066343478453e+03 -4.821497991895e+03 1.529506559277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 V V V V -88.303350 -18.767306 -18.767289 -14.036130 -9.960665 -9.921470 -9.913765 -9.911608 -9.911432 -9.910572 -9.905583 -9.899799 -9.898554 -9.897801 -9.894226 -9.891461 -7.894548 -5.914221 -5.913481 -5.911129 -0.978012 -0.882200 -0.822479 -0.781842 -0.757164 -0.719958 -0.702828 -0.669582 -0.650252 -0.625038 -0.590564 -0.574091 -0.546669 -0.534510 -0.502614 -0.481521 -0.465934 -0.455671 -0.437297 -0.432438 -0.430697 -0.403938 -0.399914 -0.383984 -0.380751 -0.378492 -0.368629 -0.362109 -0.355915 -0.352056 -0.340928 -0.334003 -0.325857 -0.322227 -0.304246 -0.295429 -0.290097 -0.286534 -0.277761 -0.247739 -0.244475 -0.239792 -0.237825 -0.216971 -0.204809 -0.089132 -0.041418 -0.035460 -0.029916 -0.012532 0.010972 0.047612 0.065683 0.083186 0.088562 0.091345 0.098260 0.102116 0.111804 0.114857 0.121766 0.131888 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-0.08330 -0.03225 -0.02132 0.21465 -0.31352 -0.15528 0.05625 -0.26913 0.36449 0.21981 -0.04476 -1.12369 -1.35679 -0.55233 -0.14109 0.02034 -0.02692 -0.07099 -0.03855 -0.02102 0.22157 -0.16337 -0.10820 -0.31128 0.03559 -0.17907 0.00345 -0.16386 -0.11120 0.13790 -0.07198 0.01305 -0.01725 -0.02643 0.08713 0.05003 -0.09393 0.23811 -0.06185 -0.02518 -0.07703 0.06224 0.00652 0.00397 -0.12787 -0.11218 -0.00538 -0.00007 0.00398 0.00674 0.00960 -0.00141 0.00244 -0.00827 0.00252 -0.00231 -0.00048 0.00154 -0.10372 0.02786 -0.01119 -0.02234 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22732 0.97807 1.00536 1.15479 0.56617 1.79825 1.79662 1.79521 0.20998 0.20776 0.20988 0.70530 0.70879 0.67110 0.52588 0.24978 0.45435 1.13288 0.85891 0.97854 1.01915 1.23511 0.93693 1.08604 0.52109 0.36072 0.42846 1.13288 0.85891 0.97853 1.01917 1.22374 0.85485 1.17947 0.51573 0.31201 0.48277 1.15967 0.83074 0.85880 0.87093 1.03502 0.96524 0.97049 0.39618 0.21488 0.41818 1.17433 0.81420 0.72588 0.62726 0.83478 0.92648 0.88269 0.05008 0.22975 0.12770 1.17426 0.81425 0.72245 0.62628 0.84745 0.94673 0.87842 0.03041 0.16220 0.09318 1.17425 0.81414 0.71896 0.71711 0.86200 0.93566 0.87807 0.08853 0.23075 0.15050 1.17440 0.81388 0.75241 0.42403 0.88169 0.91197 0.78489 -0.09778 -0.17200 0.13717 1.17444 0.81399 0.73212 0.76559 0.73574 0.97055 0.90608 0.06068 0.29949 0.14355 1.17440 0.81391 0.75311 0.42160 0.89524 0.89067 0.79119 -0.06545 -0.12613 0.16116 1.17437 0.81394 0.74814 0.57302 0.90181 0.91922 0.79771 0.16280 0.23478 0.25925 1.17442 0.81404 0.75699 0.38437 0.89413 0.89795 0.78118 -0.14794 -0.14326 0.13694 1.17440 0.81402 0.75310 0.53680 0.89734 0.92515 0.78746 0.09517 0.18344 0.24043 1.17439 0.81406 0.75080 0.55711 0.91013 0.90759 0.79442 0.19958 0.06335 0.23706 1.17419 0.81428 0.72216 0.73490 0.92283 0.88388 0.92309 0.24424 0.18118 0.23954 1.17420 0.81432 0.72338 0.73064 0.91769 0.88702 0.92556 0.22568 0.17972 0.23854 0.51319 0.26524 0.51392 0.27211 0.50910 0.25475 0.50888 0.25572 0.51397 0.27208 0.51357 0.26811 0.50537 0.21602 0.50538 0.21564 0.51700 0.24568 0.51717 0.25625 0.51633 0.25412 0.50837 0.25739 0.51185 0.25661 0.51058 0.26381 0.51030 0.26599 0.51033 0.26628 0.50709 0.25777 0.48611 0.18089 0.48615 0.18111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.994296 -0.557831 -0.558059 -0.720122 -0.393162 -0.295637 -0.569982 0.389352 -0.602223 0.290301 -0.585053 0.451182 -0.407311 -0.408497 -0.840286 -0.816741 0.221571 0.213968 0.236152 0.235397 0.213953 0.218318 0.278604 0.278989 0.237324 0.226583 0.229546 0.234232 0.231536 0.225619 0.223709 0.223391 0.235140 0.333001 0.332739 0.00000 -8.22339425e-01 -1.55982557e-01 1.22009860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0902 -0.3965 3.1012 3.7608 -107.9438 -104.0184 -109.3102 -1.5883 17.1383 -0.2284 -0.8530 3.0724 -2.2194 -1.5883 17.1383 -0.2284 -114.7197 12.3049 -25.8112 -76.8972 -27.4097 127.4104 -37.9017 8.2047 4.2230 -12.5558 -8186.1543 -1135.2344 -453.1310 -79.4583 533.8991 12.4782 -4.4037 -123.1607 7.2003 -1758.5200 -1628.0081 -255.9416 -23.3664 13.6061 35.3283 0 -1070.8214105 8.589E-9 1.625E-4 -0.634182,2.2842707,-1.6500887,-1.1808253,12.741907,-0.1697765 C01 [X(C12H19N1O2S1)] -0.8223394 -0.1559826 1.2200986 @ -0.000466441 0.000141343 -0.000763707 0.000082099 0.000332169 0.000220597 0.000046735 -0.000398714 0.000122400 0.000939576 -0.000099371 0.000358745 0.000091162 -0.000019951 0.000134136 -0.000038055 -0.000035234 0.000112297 -0.000126356 -0.000002388 -0.000089763 0.000072681 -0.000026150 0.000031665 0.000203469 0.000000642 -0.000147683 -0.000000898 -0.000044546 -0.000051402 0.000004407 -0.000007923 0.000011519 0.000028869 0.000065150 -0.000044509 0.000023912 0.000005552 0.000000216 0.000004898 -0.000004710 0.000007125 -0.000006994 0.000061199 0.000013961 -0.000015505 -0.000033107 0.000029871 0.000009681 0.000019026 -0.000004932 -0.000001164 -0.000001231 -0.000018026 0.000001447 0.000010081 -0.000010266 -0.000003705 -0.000006864 -0.000009034 -0.000021688 -0.000010226 0.000007284 -0.000003036 0.000001028 -0.000015852 -0.000093137 0.000002403 0.000036312 -0.000077578 0.000009562 0.000055794 -0.000008450 0.000028813 0.000015523 0.000001777 -0.000038977 -0.000009839 0.000041999 0.000022788 -0.000007778 -0.000032958 -0.000051839 0.000039319 0.000033161 -0.000029822 -0.000027421 -0.000047060 -0.000033513 -0.000001648 -0.000025955 0.000050697 0.000018324 0.000045826 0.000015634 -0.000026642 0.000045146 0.000036298 0.000041922 -0.000365090 -0.000231207 -0.000055393 -0.000342776 0.000273389 0.000026887 222.19889999999992 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000284510 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7377.inp" -scrdir="/scratch/" chk=000284510-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284510 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000927 0.000164 0.152346 0.026373 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.712669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.8264950243 206 472 206 65 65 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630147 0.000000 1.630223 2.851370 0.000000 1.853992 2.816651 2.815444 0.000000 4.252832 4.797597 4.803457 5.449619 0.000000 2.835289 3.381074 3.385733 4.295899 1.550186 0.000000 5.401825 5.732261 5.747328 6.817286 1.555441 2.570932 0.000000 6.751623 7.125946 7.136417 8.007068 2.557921 3.931501 1.523616 0.000000 1.929175 2.888408 2.889173 2.921768 2.529953 1.527531 3.918929 5.087839 0.000000 7.516502 8.120829 7.690682 8.688574 3.403532 4.774404 2.576637 1.428437 5.824767 0.000000 7.493120 7.649254 8.105958 8.672773 3.392212 4.752078 2.536284 1.416981 5.811251 2.455098 0.000000 8.800332 9.001853 9.417151 9.874201 4.639901 6.081866 3.860860 2.484702 7.043568 2.877564 1.416764 0.000000 8.805449 9.392447 9.047824 9.874173 4.621029 6.078714 3.856418 2.442369 7.036132 1.417001 2.792227 2.456482 0.000000 9.376776 9.785186 9.821768 10.411450 5.128610 6.633581 4.359099 2.836762 7.568839 2.471278 2.424237 1.416547 1.412160 0.000000 7.266137 8.087573 7.131685 8.446347 3.652235 4.734762 3.028677 2.577946 5.733074 1.520962 3.865011 4.398043 2.543560 3.855144 0.000000 9.761966 9.783787 10.536698 10.772480 5.789574 7.155432 5.089816 3.874607 8.044482 4.396692 2.557828 1.519473 3.855116 2.558267 5.916966 0.000000 4.563379 4.927666 5.420753 5.544084 1.107859 2.192751 2.182384 2.785904 2.765476 3.790166 3.164815 4.335530 4.784591 5.013224 4.366355 5.283822 0.000000 4.565278 5.417722 4.932147 5.549154 1.108087 2.191093 2.190933 2.788560 2.767488 3.169829 3.796877 4.844944 4.341265 5.048617 3.150427 6.111963 1.776082 0.000000 2.991097 3.721386 2.965577 4.586911 2.187152 1.107100 2.808578 4.223494 2.168604 4.856430 5.261134 6.580801 6.242062 6.980873 4.500537 7.771428 3.105088 2.540882 0.000000 2.988930 2.957728 3.724998 4.583556 2.186169 1.107149 2.798278 4.219717 2.168119 5.283003 4.820861 6.212382 6.558874 6.954469 5.424566 7.134232 2.544461 3.103342 1.785385 0.000000 5.460010 5.906820 5.486616 6.986020 2.178578 2.771760 1.106876 2.178667 4.192347 2.752237 3.400612 4.620163 4.137408 4.894125 2.677836 5.933692 3.088895 2.545233 2.551839 3.092447 0.000000 5.469642 5.477893 5.945265 6.984686 2.175148 2.785675 1.107437 2.165249 4.192892 3.435953 2.661489 4.063258 4.582391 4.836793 4.032589 5.057328 2.514015 3.092814 3.133479 2.555221 1.776351 0.000000 2.427974 3.748612 2.977612 2.969573 2.874755 2.221180 4.316787 5.333067 1.101497 5.820109 6.184095 7.315460 6.991253 7.654191 5.540337 8.412056 3.211283 2.665037 2.545070 3.117814 4.482855 4.824362 0.000000 2.428305 2.979500 3.749063 2.967606 2.871677 2.220496 4.307776 5.327307 1.101519 6.184061 5.804409 6.976784 7.277553 7.626575 6.324669 7.813270 2.659550 3.212296 3.117802 2.544534 4.815081 4.461935 1.817374 0.000000 7.204990 7.141692 7.968931 8.404754 3.444519 4.597434 2.709455 2.168732 5.638281 3.444139 1.098870 2.172793 3.891063 3.420989 4.743382 2.755162 3.033252 4.111832 5.237231 4.434459 3.686271 2.415741 6.186279 5.507907 0.000000 9.503537 10.210853 9.623224 10.518547 5.435252 6.851061 4.743042 3.436205 7.748594 2.171623 3.889385 3.444381 1.097180 2.171629 2.729573 4.728282 5.679690 4.990942 6.910090 7.424783 4.860143 5.547162 7.577058 8.054520 4.988231 0.000000 10.421226 10.839381 10.878538 11.393847 6.184892 7.704169 5.456068 3.933742 8.586830 3.457935 3.424208 2.179053 2.176472 1.097058 4.719787 2.768313 6.015207 6.051199 8.060152 8.032575 5.972674 5.913997 8.632291 8.602914 4.334853 2.494646 0.000000 7.296997 8.037177 7.010240 8.646743 3.959736 4.797113 3.074425 2.934063 5.962077 2.186904 4.251179 4.914249 3.258672 4.491332 1.107356 6.400853 4.810891 3.663676 4.373874 5.373499 2.383172 3.929164 5.867790 6.657510 5.021574 3.465008 5.374114 0.000000 8.175648 9.089322 7.964284 9.254804 4.656299 5.748995 4.115331 3.485195 6.636986 2.173330 4.628264 4.884017 2.627719 4.038910 1.103504 6.376043 5.309934 4.020556 5.484191 6.492760 3.769290 5.113057 6.320171 7.225409 5.600554 2.346572 4.704798 1.782566 0.000000 6.401416 7.363811 6.244607 7.480372 3.105507 4.060015 2.951669 2.900134 4.876959 2.193783 4.242913 4.941555 3.312817 4.542410 1.106314 6.442231 3.900722 2.381814 3.804162 4.904704 2.615488 4.040452 4.559789 5.524887 4.999126 3.540369 5.439651 1.777552 1.782767 0.000000 9.346842 9.251112 10.265064 10.286926 5.629723 6.896921 5.117782 4.135662 7.681568 4.917527 2.738819 2.183364 4.605552 3.424664 6.420500 1.104702 4.958163 6.068874 7.634402 6.779814 6.079176 4.951404 8.135592 7.321607 2.535975 5.552132 3.750308 6.908715 6.994918 6.798145 0.000000 10.543355 10.645549 11.327709 11.442133 6.540584 7.970770 5.951780 4.639448 8.759362 4.919966 3.437204 2.181034 4.112048 2.717358 6.412116 1.104416 5.999603 6.726477 8.595863 8.036614 6.779721 6.036323 9.035853 8.492639 3.761753 4.808746 2.510830 7.006016 6.717132 6.944258 1.787160 0.000000 10.354142 10.274377 11.080377 11.483386 6.418971 7.706453 5.511413 4.354071 8.721466 4.890171 3.071243 2.179216 4.359347 3.105425 6.378022 1.107748 6.002782 6.829151 8.256630 7.582150 6.263850 5.337554 9.156374 8.539026 3.159942 5.194592 3.232727 6.705691 6.841244 7.015432 1.780362 1.780932 0.000000 2.381221 3.509874 2.724184 1.035341 6.072815 4.893378 7.409895 8.613806 3.585047 9.180477 9.390124 10.588534 10.389671 11.031926 8.778796 11.565221 6.294524 6.052932 4.981950 5.276895 7.452061 7.653167 3.405905 3.834536 9.196229 10.959656 12.014311 8.943894 9.526443 7.768824 11.137166 12.223575 12.278156 0.000000 2.381608 2.725798 3.512819 1.035337 6.065379 4.888363 7.399067 8.603827 3.580360 9.396219 9.151001 10.362696 10.566911 11.006384 9.260634 11.153322 6.039593 6.293075 5.277149 4.973218 7.640392 7.436710 3.832651 3.397263 8.771973 11.270105 11.986730 9.447074 10.110866 8.334563 10.581941 11.841663 11.842566 1.719893 0.000000 C12H19NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,5,6,7,14,13,9,11,12,10,8,4,2,3,1/E:(14,15)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:35SO1O1NCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s7;s1s6;s8;s8;s11;s10;s12s13;s10;s12;s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0513287 0.1406407 0.1309771 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= 47363 LenC2= 8088 LenP2D= 25558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.40D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.14231161346 -1069.91867452248 0.223637090975 -1070.26229330333 -0.343618780848 -1069.75296645670 0.509326846638 -1070.80429239220 -1.051325935507 -1070.81048279218 -0.006190399973 -1070.81806289243 -0.007580100253 -1070.82071178371 -0.002648891286 -1070.82110366793 -0.000391884218 -1070.82114380222 -0.000040134284 -1070.82114721368 -0.000003411465 -1070.82142055986 -0.000273346177 -1070.82141884391 0.000001715945 -1070.82142098622 -0.000002142312 -1070.82142097650 0.000000009729 -1070.82142103663 -0.000000060136 -1070.82142104184 -0.000000005206 -1070.82142104222 -0.000000000385 -1070.82142104236 -0.000000000136 -1070.82142104237 -0.000000000016 -1070.82142104 20 1.066343455599e+03 -4.821497807460e+03 1.529506435795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 3.43D+02 8.12D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 2.47D+02 4.84D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 4.73D-01 2.00D-01. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.41D-04 1.67D-03. 57 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 1.63D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 1.60D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 6.87D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.143 8.991 173.570 -9.077 5.021 121.372 332.818 16.224 379.336 -32.313 20.510 242.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.800S 2018-03-29T19:08:29.000+02:00 -88.30335 -18.76731 -18.76729 -14.03613 -9.96066 -9.92147 -9.91376 -9.91161 -9.91143 -9.91058 -9.90558 -9.89980 -9.89856 -9.89781 -9.89423 -9.89146 -7.89455 -5.91422 -5.91348 -5.91113 -0.97801 -0.88220 -0.82248 -0.78184 -0.75716 -0.71996 -0.70283 -0.66958 -0.65025 -0.62504 -0.59057 -0.57409 -0.54667 -0.53451 -0.50261 -0.48152 -0.46593 -0.45567 -0.43730 -0.43244 -0.43070 -0.40394 -0.39991 -0.38399 -0.38075 -0.37849 -0.36863 -0.36211 -0.35592 -0.35206 -0.34093 -0.33400 -0.32586 -0.32223 -0.30425 -0.29543 -0.29010 -0.28654 -0.27776 -0.24774 -0.24448 -0.23979 -0.23782 -0.21697 -0.20481 -0.08913 -0.04142 -0.03546 -0.02992 -0.01253 0.01097 0.04761 0.06568 0.08318 0.08856 0.09134 0.09826 0.10212 0.11180 0.11486 0.12177 0.13189 0.13775 0.14363 0.14864 0.15024 0.15790 0.15921 0.16173 0.16844 0.17609 0.18099 0.18645 0.19603 0.20887 0.21240 0.22128 0.22511 0.24309 0.24762 0.25329 0.27014 0.27320 0.28349 0.28440 0.29183 0.29313 0.31733 0.32434 0.33129 0.34776 0.35724 0.36252 0.37211 0.37657 0.38314 0.39019 0.40143 0.40958 0.41257 0.41654 0.42144 0.42781 0.43294 0.44101 0.44977 0.45361 0.45518 0.46526 0.49216 0.50193 0.51811 0.53636 0.53930 0.55807 0.57067 0.57617 0.59403 0.60778 0.63757 0.64561 0.65771 0.67805 0.67978 0.72975 0.74393 0.75060 0.76879 0.77196 0.79921 0.81754 0.82605 0.85287 0.86920 0.89555 0.90172 0.92074 0.92926 0.94085 0.96306 0.97038 0.97410 1.00475 1.01997 1.02129 1.04716 1.05639 1.07739 1.08825 1.10169 1.10690 1.10880 1.13135 1.15502 1.17954 1.19578 1.20699 1.25003 1.27814 1.30052 1.32099 1.37228 1.38888 1.44545 1.48620 1.51266 5.05834 5.06690 5.10493 7.28156 22.33199 22.49395 22.54285 22.58537 22.59214 22.62832 22.64368 22.65246 22.67106 22.70154 22.71057 22.80633 31.37766 41.41645 41.42987 191.50752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.994312 -0.557831 -0.558068 -0.720111 -0.393208 -0.295619 -0.569962 0.389332 -0.602253 0.290274 -0.585041 0.451181 -0.407288 -0.408471 -0.840272 -0.816740 0.221580 0.213975 0.236153 0.235398 0.213953 0.218317 0.278611 0.278995 0.237318 0.226572 0.229534 0.234230 0.231536 0.225616 0.223709 0.223392 0.235141 0.332997 0.332735 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 S O O N C C C C C C C C C C C C 0.994312 -0.557831 -0.558068 -0.054378 0.042348 0.175932 -0.137691 0.389332 -0.044647 0.290274 -0.347723 0.451181 -0.180716 -0.178937 -0.148890 -0.134497 0.00000 -7.93850982e-01 -1.58344294e-01 1.23851880e+00 2.24142625e+02 8.99083197e+00 1.73570294e+02 -9.07677046e+00 5.02084490e+00 1.21372267e+02 -5.1324 0.0010 0.0017 0.0021 6.9716 16.1508 22.4163 23.8329 43.3232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3689 23.6075 43.2176 44.2323 50.3758 89.0795 99.9828 120.5208 130.2475 151.9701 161.4810 167.8340 190.4354 242.4527 269.5345 277.1967 287.5962 292.8991 313.2557 334.8353 359.9706 399.4448 435.0465 460.1198 464.4596 503.1593 559.0526 603.8663 618.9061 712.4675 731.9502 752.6853 757.9814 789.6314 805.8559 822.2556 828.9390 879.0306 898.7323 911.4043 922.5523 955.4178 989.7752 1005.8389 1011.4093 1027.4597 1036.5392 1042.5140 1047.8322 1068.5430 1074.2474 1111.9108 1140.4772 1167.9203 1216.2775 1229.3316 1237.2111 1258.0050 1279.7640 1286.1573 1292.6077 1298.6769 1335.1245 1347.3961 1370.2331 1396.9809 1399.4964 1408.5957 1409.9535 1464.3170 1469.1531 1473.5830 1476.0704 1476.9004 1483.2842 1492.5251 1501.3278 1538.6500 1585.3090 1624.6996 2970.7052 2972.3537 2977.7126 2986.7878 2995.6367 3021.0811 3043.3676 3045.0843 3051.9985 3052.8227 3064.0087 3080.4208 3081.3086 3100.1463 3110.7295 3136.0082 3143.0061 3349.3681 3511.6407 4.9809 5.5765 2.1975 1.2952 4.1292 6.6382 2.0216 2.5146 1.7543 1.2956 1.6890 4.7781 4.6456 2.8035 3.0950 2.0641 3.3208 4.8318 2.8402 3.6394 4.1936 6.6772 2.8136 3.4692 3.0541 4.4400 3.8131 5.1317 4.2797 4.0075 2.8527 1.6879 1.8156 1.2645 3.3885 1.2775 2.1992 2.0349 1.4176 2.0469 2.4912 1.3492 1.8169 1.3744 3.4178 1.3339 3.1887 1.6820 1.5529 3.0989 1.5695 1.4916 1.6361 1.5298 1.7502 1.2027 1.4738 3.0816 1.3005 1.3022 1.0633 1.2803 1.3613 1.4194 5.4578 1.2309 1.2748 1.1506 2.6297 1.0849 1.0655 1.0531 1.0919 1.0840 1.1058 1.1255 2.7652 1.0856 5.9059 6.5064 1.0379 1.0385 1.0588 1.0598 1.0587 1.0999 1.1006 1.0999 1.0560 1.0951 1.1050 1.0981 1.0996 1.0910 1.0869 1.0969 1.1105 1.0418 1.0993 0.0013 0.0018 0.0024 0.0015 0.0062 0.0310 0.0119 0.0215 0.0175 0.0176 0.0259 0.0793 0.0993 0.0971 0.1325 0.0934 0.1618 0.2442 0.1642 0.2404 0.3202 0.6277 0.3137 0.4327 0.3882 0.6623 0.7022 1.1025 0.9659 1.1985 0.9005 0.5634 0.6146 0.4646 1.2965 0.5089 0.8903 0.9264 0.6746 1.0017 1.2492 0.7256 1.0487 0.8193 2.0599 0.8296 2.0185 1.0770 1.0045 2.0847 1.0671 1.0865 1.2538 1.2294 1.5255 1.0709 1.3291 2.8734 1.2549 1.2692 1.0467 1.2722 1.4297 1.5182 6.0375 1.4153 1.4710 1.3451 3.0802 1.3706 1.3549 1.3473 1.4017 1.3931 1.4334 1.4772 3.6722 1.5142 8.7452 10.1191 5.3967 5.4059 5.5315 5.5703 5.5974 5.9147 6.0058 6.0091 5.7952 6.0130 6.1123 6.1390 6.1510 6.1776 6.1970 6.3556 6.4632 6.8858 7.9868 1.3280 1.8624 0.1468 1.0414 0.6686 5.0692 0.7601 0.9221 1.1903 0.6377 42.4586 0.7669 4.7550 7.2218 8.4074 4.3606 10.1908 1.0592 0.2449 15.2898 17.8861 27.5451 0.2327 15.7030 9.8933 155.5257 7.3602 5.6758 0.3047 0.3208 1.2198 3.8026 3.7868 0.0646 10.2430 31.0644 178.8256 23.0512 6.5289 36.0335 3.8153 0.4123 7.3302 2.2533 2.7033 2.8304 1.8393 4.3367 24.3170 3.8601 9.9366 17.6753 8.3109 4.5486 0.2767 6.6934 0.0819 0.0904 15.7884 4.6737 0.0070 0.3544 13.0276 6.3735 0.0982 12.9273 5.3633 5.9023 2.9622 3.2063 3.6725 10.2751 20.3867 5.1311 19.7708 20.2135 27.7979 23.6197 3.0331 7.8640 43.0376 32.6869 0.8676 29.7948 31.9046 0.5603 16.5268 17.1108 6.9606 23.7694 38.9529 21.2045 20.0857 24.7326 13.2980 31.2651 2.4530 26.0716 22.8265 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.06 0.01 0.13 0.15 -0.09 -0.12 0.13 0.12 0.01 0.04 0.00 -0.01 -0.17 -0.02 0.00 -0.13 -0.02 -0.01 -0.16 -0.02 0.00 -0.08 -0.01 0.00 -0.15 -0.02 0.08 -0.03 -0.01 -0.08 -0.03 0.01 -0.08 0.06 0.02 0.08 0.05 0.00 0.00 0.10 0.02 0.16 -0.08 -0.04 -0.17 0.11 0.04 0.01 -0.18 -0.04 -0.02 -0.18 -0.01 -0.02 -0.11 0.02 0.02 -0.11 -0.04 0.03 -0.19 -0.05 -0.05 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