Gaussian 09 GINC-KIMIK2079 CBGUSER 000299185 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000299185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299185 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 6 14 14 14 15 16 6 7 10 6 8 11 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7607 1.8126 1.2106 1.3784 1.477 1.4813 1.4059 1.4097 1.4939 1.4023 1.4141 1.4914 1.4025 1.4965 1.3988 1.4961 1.0904 1.1001 1.1013 1.0965 1.1071 1.0996 1.0956 1.099 1.0995 1.0976 1.1002 1.099 1.0973 1.102 1.1059 1.1065 1.1087 1.1019 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 15 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 18 18 19 5 5 5 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 7 10 10 8 11 11 4 5 5 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 104.9658 123.1584 119.5103 117.3077 118.0917 120.3235 121.5845 117.9966 120.5591 121.4315 116.999 119.8005 123.0993 119.4007 121.6787 118.92 119.4548 121.4226 119.1216 121.9374 118.968 119.0936 111.2848 111.3555 113.291 107.228 106.9411 106.3899 109.7767 112.3069 113.5593 107.2616 106.9971 106.6027 111.3139 111.1624 112.4874 107.806 106.9321 106.8735 110.9222 111.4138 112.5822 107.6787 106.9552 107.0243 123.2826 112.0042 124.7064 110.894 111.2276 111.0511 107.5725 107.4211 108.5193 110.1687 110.884 110.6555 107.947 107.829 109.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 12 12 4 4 4 9 9 9 5 5 13 13 5 5 5 9 9 9 1 1 1 1 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 6 6 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 4 5 2 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 1 5 1 5 9 12 9 12 18 19 20 18 19 20 1 4 1 4 9 13 9 13 21 22 23 21 22 23 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 -111.1492 72.3953 -11.0155 169.8901 -0.0804 -179.1596 178.1033 -0.9758 -177.9353 62.3972 -58.5743 3.8435 -115.8239 123.2046 1.6022 -117.8365 120.7494 179.891 60.4524 -60.9618 -174.7571 1.571 5.0539 -178.618 -1.3013 178.977 178.8902 -0.8315 -66.559 53.0195 172.8988 113.2453 -127.1762 -7.2969 175.5793 -0.6504 -5.706 178.0643 -0.5279 179.1175 -179.2308 0.4146 -71.5821 47.6506 168.7033 107.0878 -133.6794 -12.6267 0.176 -179.4548 179.9054 0.2746 -58.3497 61.8505 -178.3402 121.9273 -117.8725 1.9368 0.7635 -179.6061 -178.8901 0.7403 -61.3171 58.6269 178.8723 118.3294 -121.7265 -1.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 210 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= 8747 LenP2D= 27919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00078 0.00199 0.00698 0.00812 0.00838 0.00916 0.01083 0.01352 0.01496 0.01520 0.01569 0.01795 0.01926 0.01976 0.02031 0.02036 0.02084 0.03170 0.05669 0.07084 0.07112 0.07124 0.07178 0.07212 0.07234 0.07243 0.07275 0.07283 0.07395 0.07496 0.07877 0.12918 0.15568 0.15834 0.15850 0.15910 0.15995 0.16000 0.16001 0.16001 0.16003 0.16008 0.16014 0.16018 0.16026 0.16091 0.16121 0.16280 0.16388 0.16485 0.18853 0.20971 0.23204 0.23783 0.24907 0.24993 0.25029 0.25051 0.25198 0.25436 0.25952 0.28156 0.28551 0.32712 0.32739 0.32792 0.32815 0.32917 0.33132 0.33188 0.33355 0.33428 0.33457 0.33477 0.33560 0.33637 0.33664 0.33693 0.33751 0.33771 0.33788 0.33867 0.33957 0.33988 0.34232 0.34439 0.34754 0.35042 0.36142 0.38594 0.41456 0.42715 0.45150 0.46770 0.48325 0.49357 0.53622 0.80402 RFO step: Lambda=-4.13217665D-08. 1 2 3 0.00131419 0.00000133 0.00000000 0.00000120 0.00000012 0.00000012 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 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 3.50251 3.60957 2.37345 2.61412 2.77932 2.79031 2.69341 2.69372 2.87354 2.68718 2.69667 2.86513 2.67384 2.87557 2.66907 2.87244 2.07424 2.09040 2.08722 2.08051 2.09200 2.08424 2.08387 2.09060 2.09145 2.08517 2.09017 2.09247 2.08520 2.08913 2.09328 2.08075 2.07847 2.09184 2.09115 1.74434 2.18272 2.06875 2.03032 2.05827 2.11484 2.11006 2.05538 2.13035 2.09709 2.04673 2.08228 2.15347 2.07475 2.12879 2.07960 2.07863 2.11759 2.08695 2.14570 2.06846 2.06902 1.94581 1.93581 1.94886 1.85805 1.88235 1.88935 1.91879 1.94201 1.95069 1.86922 1.88452 1.89587 1.95566 1.95278 1.92954 1.86924 1.87749 1.87522 1.94887 1.95319 1.93324 1.86582 1.88154 1.87752 2.12396 1.98138 2.17777 1.90521 1.94741 1.93450 1.89274 1.88535 1.89714 1.89830 1.92723 1.92579 1.90794 1.90603 1.89839 -1.87271 1.30809 -0.13563 3.01857 -0.01580 3.13885 3.06666 -0.06186 -2.44815 1.74337 -0.37359 0.75140 -1.34026 2.82596 0.00770 -2.08588 2.09806 3.09530 1.00173 -1.09752 -3.09103 0.00961 0.05692 -3.12563 -0.01536 3.13711 3.11990 -0.01082 -1.16904 0.89830 3.00723 1.97910 -2.23675 -0.12782 3.10612 0.00626 -0.06406 3.11927 -0.01602 3.12052 -3.12960 0.00694 -1.53622 0.53162 2.65450 1.57612 -2.63923 -0.51635 0.00575 -3.13171 3.13678 -0.00068 -1.01903 1.08069 -3.11315 2.13347 -2.05000 0.03934 0.01045 -3.13528 -3.12618 0.01128 -0.98760 1.10328 -3.08486 2.14892 -2.04339 0.05166 0.00006 -0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00019 -0.00009 -0.00003 -0.00005 -0.00006 0.00001 -0.00003 0.00008 -0.00004 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00008 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00009 0.00029 0.00003 -0.00027 -0.00006 0.00005 0.00001 -0.00004 -0.00008 0.00012 0.00006 -0.00015 0.00008 0.00000 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00008 0.00003 0.00002 -0.00004 -0.00010 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00013 -0.00007 0.00000 0.00001 -0.00006 -0.00003 0.00005 0.00000 -0.00005 0.00016 -0.00025 0.00014 -0.00013 0.00003 0.00005 0.00010 -0.00010 0.00005 0.00000 -0.00005 0.00001 0.00070 0.00081 -0.00016 -0.00019 -0.00031 -0.00035 0.00095 0.00092 0.00257 0.00278 0.00278 0.00132 0.00153 0.00154 -0.00184 -0.00184 -0.00182 -0.00067 -0.00067 -0.00065 0.00017 0.00006 0.00020 0.00009 0.00004 0.00004 0.00001 0.00001 0.00026 0.00029 0.00023 0.00029 0.00033 0.00026 -0.00022 -0.00011 -0.00016 -0.00005 0.00006 0.00014 0.00001 0.00008 0.00167 0.00170 0.00173 0.00173 0.00176 0.00179 -0.00008 -0.00004 -0.00008 -0.00004 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00003 -0.00001 -0.00005 -0.00009 0.00090 0.00096 0.00089 0.00098 0.00104 0.00096 0.00009 -0.00024 0.00000 0.00011 -0.00003 -0.00002 -0.00010 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00009 0.00011 -0.00003 0.00005 -0.00001 -0.00012 0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 0.00000 -0.00003 0.00005 0.00004 0.00003 0.00005 -0.00007 -0.00010 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 -0.00003 0.00002 0.00006 0.00000 -0.00004 -0.00009 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00005 -0.00022 0.00046 0.00046 -0.00015 -0.00016 0.00009 0.00009 0.00028 0.00024 0.00029 0.00004 0.00000 0.00005 -0.00054 -0.00051 -0.00057 -0.00032 -0.00028 -0.00034 -0.00005 0.00012 -0.00008 0.00010 -0.00005 -0.00007 -0.00003 -0.00004 0.00029 0.00026 0.00026 0.00027 0.00024 0.00023 0.00006 -0.00012 0.00003 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-0.00008 0.00003 0.00001 0.00001 -0.00010 0.00009 0.00001 -0.00005 0.00004 0.00065 0.00059 0.00030 0.00027 -0.00047 -0.00051 0.00104 0.00100 0.00285 0.00302 0.00308 0.00136 0.00152 0.00159 -0.00239 -0.00235 -0.00239 -0.00099 -0.00095 -0.00099 0.00012 0.00018 0.00012 0.00018 -0.00001 -0.00003 -0.00002 -0.00003 0.00056 0.00056 0.00048 0.00056 0.00056 0.00049 -0.00016 -0.00023 -0.00013 -0.00020 0.00011 0.00026 0.00008 0.00024 0.00167 0.00182 0.00177 0.00170 0.00184 0.00179 -0.00010 -0.00006 -0.00008 -0.00004 -0.00013 -0.00011 -0.00012 -0.00014 -0.00012 -0.00013 0.00005 0.00001 -0.00010 -0.00014 0.00090 0.00097 0.00090 0.00106 0.00113 0.00106 3.50279 3.60924 2.37342 2.61418 2.77924 2.79030 2.69328 2.69382 2.87348 2.68723 2.69668 2.86508 2.67381 2.87555 2.66912 2.87244 2.07424 2.09039 2.08724 2.08052 2.09202 2.08422 2.08388 2.09062 2.09146 2.08518 2.09016 2.09250 2.08521 2.08919 2.09328 2.08071 2.07845 2.09183 2.09118 1.74429 2.18306 2.06881 2.02999 2.05819 2.11480 2.11018 2.05531 2.13032 2.09720 2.04667 2.08218 2.15362 2.07473 2.12876 2.07964 2.07859 2.11764 2.08694 2.14575 2.06844 2.06899 1.94585 1.93582 1.94892 1.85803 1.88235 1.88926 1.91892 1.94208 1.95074 1.86924 1.88436 1.89576 1.95569 1.95280 1.92956 1.86923 1.87745 1.87519 1.94899 1.95315 1.93326 1.86583 1.88147 1.87748 2.12395 1.98146 2.17770 1.90536 1.94713 1.93466 1.89266 1.88538 1.89716 1.89831 1.92713 1.92587 1.90796 1.90598 1.89843 -1.87206 1.30868 -0.13533 3.01884 -0.01627 3.13835 3.06771 -0.06086 -2.44530 1.74639 -0.37051 0.75276 -1.33874 2.82754 0.00531 -2.08822 2.09567 3.09432 1.00078 -1.09851 -3.09091 0.00979 0.05704 -3.12544 -0.01537 3.13708 3.11988 -0.01085 -1.16848 0.89886 3.00771 1.97966 -2.23619 -0.12733 3.10595 0.00604 -0.06420 3.11907 -0.01591 3.12078 -3.12952 0.00718 -1.53455 0.53344 2.65626 1.57782 -2.63738 -0.51456 0.00565 -3.13177 3.13669 -0.00072 -1.01916 1.08058 -3.11327 2.13333 -2.05012 0.03921 0.01050 -3.13527 -3.12629 0.01113 -0.98670 1.10425 -3.08396 2.14998 -2.04226 0.05272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.005919 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.603393e-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 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 6 14 14 14 15 16 6 7 10 6 8 11 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8534 1.9101 1.256 1.3833 1.4708 1.4766 1.4253 1.4255 1.5206 1.422 1.427 1.5162 1.4149 1.5217 1.4124 1.52 1.0976 1.1062 1.1045 1.101 1.107 1.1029 1.1027 1.1063 1.1067 1.1034 1.1061 1.1073 1.1034 1.1055 1.1077 1.1011 1.0999 1.107 1.1066 -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 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 6 14 14 15 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 18 18 19 5 5 5 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 7 10 10 8 11 11 4 5 5 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 99.9435 125.0604 118.5308 116.3285 117.9304 121.1712 120.8973 117.7649 122.0603 120.1545 117.2687 119.3058 123.3846 118.8743 121.9705 119.1523 119.0968 121.329 119.5736 122.9393 118.5141 118.5462 111.4865 110.914 111.6612 106.4586 107.8509 108.2521 109.9387 111.2691 111.7663 107.0984 107.9753 108.6252 112.0513 111.8863 110.5543 107.0994 107.5722 107.4423 111.6622 111.9093 110.7666 106.9036 107.8045 107.5742 121.694 113.5245 124.7772 109.1605 111.5786 110.8386 108.446 108.0228 108.6983 108.7644 110.422 110.3394 109.3171 109.2076 108.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 12 12 4 4 4 9 9 9 5 5 13 13 5 5 5 9 9 1 1 1 1 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 4 5 2 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 1 5 1 5 9 12 9 12 18 19 20 18 19 20 1 4 1 4 9 13 9 13 21 22 23 21 22 23 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 -107.2985 74.948 -7.7712 172.9514 -0.9056 179.843 175.7069 -3.5445 -140.2685 99.888 -21.4051 43.0521 -76.7914 161.9154 0.4412 -119.5119 120.2101 177.3477 57.3946 -62.8834 -177.103 0.5508 3.261 -179.0851 -0.8801 179.7431 178.7569 -0.62 -66.9809 51.4686 172.3016 113.394 -128.1565 -7.3235 177.9673 0.3589 -3.6706 178.7209 -0.9181 178.7924 -179.3127 0.3978 -88.0189 30.4596 152.0914 90.3049 -151.2166 -29.5848 0.3294 -179.4337 179.7241 -0.039 -58.386 61.9188 -178.3706 122.2388 -117.4564 2.2542 0.5986 -179.6383 -179.117 0.6461 -56.5853 63.2133 -176.7493 123.1238 -117.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675715 0.000000 2.656624 2.294678 0.000000 2.706290 3.974253 4.931014 0.000000 2.742400 3.272369 4.755237 2.469034 0.000000 1.760711 3.022020 4.068885 1.405860 1.402315 0.000000 4.015518 4.930328 6.218907 1.409670 2.836475 2.414541 0.000000 4.043296 4.380895 6.079630 2.834786 1.414133 2.414132 2.449355 0.000000 4.518023 5.077919 6.683657 2.428009 2.429406 2.760368 1.402480 1.398849 0.000000 2.975223 4.488087 4.870347 1.493915 3.825276 2.515744 2.534744 4.328312 3.810477 0.000000 3.048571 3.125860 4.504045 3.825515 1.491393 2.513442 4.327531 2.534492 3.807309 5.024511 0.000000 5.239501 6.183025 7.357339 2.538192 4.332259 3.805821 1.496508 3.801286 2.497282 2.978071 5.823495 0.000000 5.279340 5.259446 7.106193 4.330148 2.538532 3.802706 3.803366 1.496111 2.496426 5.823727 2.971872 4.988613 0.000000 1.812613 1.210588 1.378362 3.799773 3.437755 2.834436 4.996191 4.725711 5.352731 4.053432 3.333153 6.223482 5.766867 0.000000 2.899583 3.639904 1.477042 5.351023 5.466405 4.604092 6.735272 6.828451 7.347941 5.023938 5.277429 7.785737 7.942635 2.511698 0.000000 4.072498 2.812778 1.481327 6.150980 5.824079 5.300266 7.356362 7.082739 7.740684 6.106748 5.416414 8.473990 7.971936 2.470975 2.526566 0.000000 5.608004 6.047657 7.744930 3.411690 3.414416 3.850783 2.153437 2.151541 1.090416 4.684982 4.683013 2.678045 2.680692 6.403314 8.434908 8.757993 0.000000 2.934518 4.991879 4.966838 2.152927 4.210638 2.882621 3.223279 4.840370 4.427743 1.100078 5.282015 3.652721 6.317644 4.323605 4.806400 6.319367 5.315684 0.000000 2.824557 3.928421 4.135855 2.154758 4.136249 2.794994 3.304077 4.823274 4.475591 1.101327 5.155775 3.808915 6.291554 3.469499 4.370986 5.259297 5.390254 1.772217 0.000000 4.069596 5.381666 5.841334 2.174737 4.638411 3.444963 2.676484 4.879691 4.071107 1.096498 5.946128 2.521590 6.343756 5.048414 5.993536 7.000820 4.756615 1.765062 1.759754 0.000000 3.166056 2.330629 3.950945 4.201024 2.137096 2.898197 4.802411 3.171400 4.372063 5.277690 1.107077 6.272983 3.576064 2.813423 4.965488 4.630663 5.249438 5.647603 5.184305 6.206864 0.000000 2.765112 3.450083 4.246758 4.144220 2.162947 2.776965 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1.795595 0.000000 2.485751 3.934351 2.127837 4.947620 5.271838 4.289907 6.362735 6.615141 7.041646 4.555386 5.270753 7.389185 7.818236 2.689155 1.101087 3.425855 8.134162 4.290414 3.924568 5.540502 5.359889 4.539072 6.266138 7.439754 7.411784 8.391811 7.877597 8.020155 8.738908 1.785441 1.794843 0.000000 4.391813 2.323836 2.105902 6.033970 5.500598 5.197302 7.033830 6.574417 7.239181 6.252931 5.160694 8.172323 7.336593 2.497177 3.424688 1.099877 8.165768 6.731728 5.423052 7.066217 4.390237 5.047005 6.111624 8.761504 7.950761 8.931515 6.830377 7.851290 8.195280 3.681428 3.863069 4.218662 0.000000 4.752883 3.590083 2.132197 7.003886 6.365204 6.025099 8.164448 7.620609 8.401177 7.109524 5.768876 9.369560 8.369990 3.188044 2.768740 1.106957 9.400405 7.337051 6.291752 8.032482 5.139534 5.328462 6.665079 9.820071 9.243309 10.196254 7.911408 8.690683 9.334794 2.917349 2.775047 3.820349 1.800161 0.000000 4.803236 3.564403 2.130882 6.646041 6.628058 5.991728 7.818342 7.793514 8.296119 6.455450 6.433100 8.809846 8.750255 3.191047 2.808036 1.106589 9.277899 6.780565 5.474355 7.230780 5.849716 6.112189 7.453984 9.242031 8.493448 9.698427 8.376627 9.238413 9.609236 2.506641 3.406756 3.694347 1.798641 1.799494 0.000000 0.7641995 0.2947737 0.2432350 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= 200 200 200 200 200 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 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 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 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= 8724 LenP2D= 27669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.52D-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= 198 198 199 199 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.47324024105 -1033.29786575179 0.175374489254 -1033.72615941787 -0.428293666079 -1033.73770573443 -0.011546316559 -1033.80933022923 -0.071624494795 -1033.88757746048 -0.078247231251 -1033.88978521579 -0.002207755309 -1033.88999507955 -0.000209863766 -1033.89002010253 -0.000025022980 -1033.89002698948 -0.000006886948 -1033.89001995086 0.000007038624 -1033.89002004316 -0.000000092304 -1033.89002025607 -0.000000212910 -1033.89002043688 -0.000000180813 -1033.89002047029 -0.000000033403 -1033.89002047095 -0.000000000668 -1033.89002047112 -0.000000000166 -1033.89002047114 -0.000000000024 -1033.89002047 18 1.030444380447e+03 -4.927959836790e+03 1.612714017381e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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. -8.38703018e-01 -3.43502093e-01 3.98928739e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 7 6 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 -0.020804200 -0.010058155 0.039649574 0.027621044 0.026750554 -0.064942525 -0.018669983 -0.001574116 0.000518291 0.005205813 -0.002156210 -0.001133771 0.006222761 0.004017752 -0.000868403 0.014178255 0.001981149 -0.009173513 0.004912227 0.000153948 -0.001149249 0.002061048 0.001547555 -0.001009284 0.001116824 -0.001326979 -0.000005930 -0.004187572 -0.013918431 0.000212819 -0.006954815 0.014133625 -0.002399967 0.004385774 -0.008938440 -0.000895726 0.003246433 0.009094390 -0.002507144 -0.031443792 -0.017761789 0.035758567 0.001640702 -0.001695382 0.001999386 0.006604548 0.002309844 -0.004545074 0.004095928 0.000109491 -0.000996555 -0.002899959 -0.000841421 0.003225584 -0.003213143 0.000840146 0.000353472 0.004274286 -0.001262714 -0.000780583 -0.000300923 0.000091962 0.001344718 -0.003058265 -0.002069507 0.002661477 0.004355371 0.001954535 -0.000651592 -0.000063417 -0.004418022 0.003052622 -0.001132700 -0.004727549 -0.002324827 0.003051326 0.003008812 -0.000948841 -0.001564696 0.003990570 -0.002251011 -0.000120351 0.004664101 0.002622407 0.003549967 -0.002897829 -0.000545007 0.000041027 0.001809157 -0.004021974 0.000375761 -0.000578267 0.000875580 0.000522092 0.000970800 0.000676670 0.000844796 -0.002202291 0.005730001 -0.002200650 0.001376491 0.001903254 -0.001691514 -0.002377781 0.000566553 0.064942525 0.010796512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.90461555741 -1033.90463931665 -0.000023759233 -1033.90463915149 0.000000165156 -1033.90463934724 -0.000000195746 -1033.90463935274 -0.000000005503 -1033.90463935414 -0.000000001399 -1033.90463935422 -0.000000000078 -1033.90463935420 0.000000000014 -1033.90463935 8 1.029531187289e+03 -4.886835898567e+03 1.592732143684e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082116 -18.742795 -14.044350 -10.013398 -9.937816 -9.931024 -9.921341 -9.906641 -9.905091 -9.902041 -9.900715 -9.888269 -9.884929 -9.883058 -9.880157 -9.873055 -7.683585 -5.706618 -5.701541 -5.693434 -0.956941 -0.863906 -0.779685 -0.714347 -0.713150 -0.671713 -0.658238 -0.648760 -0.634876 -0.626405 -0.588024 -0.568741 -0.519410 -0.490629 -0.486471 -0.444825 -0.434270 -0.429249 -0.414436 -0.408119 -0.380276 -0.371577 -0.367775 -0.366368 -0.359565 -0.356141 -0.352977 -0.348772 -0.347250 -0.343151 -0.341186 -0.339905 -0.331526 -0.327645 -0.316282 -0.314594 -0.282250 -0.280410 -0.273717 -0.219450 -0.212482 -0.205240 -0.197463 -0.190601 -0.036390 -0.019071 -0.014131 0.021889 0.025331 0.075726 0.091954 0.094851 0.097438 0.101869 0.105318 0.111731 0.122224 0.129253 0.138192 0.147074 0.150139 0.150616 0.155200 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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 N 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 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 0.74105 1.22732 0.97838 1.00669 1.07303 0.86569 1.78979 1.80963 1.79575 0.21211 0.20939 0.21167 0.58984 0.83906 0.65858 0.38282 0.91561 0.61868 1.13253 0.85917 0.97417 0.85854 1.22873 1.07268 1.07486 0.38481 0.38285 0.25862 1.15917 0.83119 0.81972 0.66860 0.93941 1.16632 0.97341 0.05069 0.39165 0.11076 1.17440 0.81386 0.75323 0.43314 0.89483 0.89484 0.78365 -0.16684 -0.08221 0.17145 1.17441 0.81384 0.75550 0.41920 0.89086 0.90034 0.78045 -0.15317 -0.08730 0.14150 1.17442 0.81375 0.73592 0.67097 0.79680 0.93748 0.83014 0.08760 0.19807 0.22714 1.17440 0.81394 0.75345 0.40494 0.88890 0.90270 0.78779 -0.19301 -0.06137 0.16610 1.17439 0.81393 0.75403 0.40235 0.89198 0.90275 0.78597 -0.19481 -0.06478 0.15495 1.17439 0.81393 0.75178 0.55493 0.91132 0.91618 0.78744 0.25724 0.25724 0.26666 1.17418 0.81426 0.72129 0.72858 0.92789 0.88252 0.92359 0.23937 0.18400 0.24281 1.17417 0.81428 0.72046 0.73264 0.92217 0.88295 0.93463 0.21485 0.18367 0.24847 1.17420 0.81428 0.72257 0.73255 0.90916 0.89913 0.92082 0.24810 0.20073 0.22719 1.17419 0.81429 0.72255 0.73480 0.91636 0.89543 0.91810 0.24437 0.19139 0.23088 1.17460 0.81427 0.78369 0.36734 0.84823 0.76805 0.84828 0.05837 0.18415 0.11734 1.17425 0.81443 0.73405 0.70151 0.92423 0.93771 0.82960 0.16992 0.21172 0.11072 1.17426 0.81438 0.73355 0.70294 0.89464 0.93746 0.85414 0.16664 0.20264 0.13693 0.51819 0.25107 0.50783 0.24835 0.50707 0.24548 0.51493 0.24540 0.50416 0.22813 0.50750 0.25136 0.51329 0.26287 0.50905 0.26153 0.50866 0.26024 0.51300 0.25595 0.50858 0.25652 0.50878 0.26418 0.51297 0.25765 0.51072 0.26356 0.50983 0.25174 0.50888 0.22841 0.50473 0.21733 0.51081 0.26219 0.51071 0.25940 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 N C 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 0.074895 -0.226952 -0.110921 0.329644 0.364353 -0.472292 0.362145 0.379237 -0.691114 -0.838512 -0.828280 -0.848718 -0.842389 0.035687 -0.608143 -0.617587 0.230739 0.243814 0.247451 0.239665 0.267708 0.241144 0.223843 0.229413 0.231107 0.231048 0.234894 0.227042 0.229380 0.225716 0.238429 0.262718 0.277948 0.227005 0.229886 0.00000 -9.39154671e-01 -2.04885276e-01 2.88082578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3871 -0.5208 0.7322 2.5506 -77.8147 -97.5991 -109.2994 0.2775 -2.8742 -0.1402 17.0897 -2.6947 -14.3950 0.2775 -2.8742 -0.1402 -56.6174 -3.2165 -25.7894 22.6753 -1.5348 -20.2233 4.7998 -3.1648 -8.9079 0.1469 -3771.1102 -1556.2908 -555.5435 75.4150 16.4273 75.3461 83.7532 48.2696 77.3870 -957.4906 -799.3670 -347.9254 20.3534 17.5969 27.2763 0 -1033.9046394 8.884E-9 2.04E-5 12.7057773,-2.0034326,-10.7023446,0.2063375,-2.1369039,-0.1042706 C01 [X(C13H19N1O1S1)] -0.9391547 -0.2048853 0.2880826 @ -0.000078590 0.000000707 -0.000021721 -0.000014880 -0.000010822 0.000030088 -0.000009546 0.000038308 0.000036793 -0.000062251 -0.000007833 0.000015878 -0.000029053 0.000036610 0.000004428 0.000095788 -0.000036017 -0.000026338 0.000039462 0.000013296 -0.000019391 0.000008768 0.000013339 -0.000005276 -0.000003198 -0.000015951 0.000003551 0.000009835 0.000027853 0.000004904 -0.000002883 -0.000053952 0.000002324 -0.000011450 0.000006734 0.000000446 -0.000007044 -0.000013526 0.000002869 0.000071594 -0.000004564 0.000004998 0.000008889 -0.000017717 -0.000022957 -0.000017469 -0.000016312 0.000007033 -0.000000640 0.000000550 -0.000002019 -0.000003604 -0.000002671 -0.000002843 -0.000004516 -0.000006893 -0.000006632 -0.000006445 -0.000005923 -0.000002163 0.000002016 0.000017445 -0.000001651 0.000012294 0.000011306 0.000000522 -0.000002744 0.000012498 0.000000351 0.000003952 -0.000004123 -0.000001401 0.000000402 -0.000002208 -0.000005852 0.000002802 -0.000003352 -0.000004155 0.000004569 0.000005672 -0.000000959 0.000004230 0.000003600 0.000004014 0.000001567 0.000003734 -0.000004097 -0.000011906 -0.000001224 0.000004814 0.000004450 0.000005954 -0.000009207 -0.000004853 0.000002452 0.000005553 -0.000003176 0.000002202 0.000007635 0.000002048 0.000001529 0.000004669 0.000001582 -0.000000700 -0.000004208 218.21019999999993 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000299185 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13515.inp" -scrdir="/scratch/" chk=000299185-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 000299185 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000187 0.000064 0.127581 0.029055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.6678734551 206 472 206 64 64 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 0 218.21019999999993 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783307 0.000000 2.769734 2.339465 0.000000 2.808450 3.876223 5.019216 0.000000 2.835037 3.261124 4.811401 2.506788 0.000000 1.853449 2.993493 4.156783 1.425290 1.421995 0.000000 4.135329 4.784269 6.280096 1.425454 2.876360 2.442673 0.000000 4.153278 4.293504 6.110375 2.871964 1.427016 2.439064 2.484002 0.000000 4.628910 4.925636 6.709128 2.445783 2.447758 2.776455 1.414933 1.412409 0.000000 3.082200 4.433855 5.015709 1.520614 3.893692 2.566576 2.563256 4.392356 3.849663 0.000000 3.152816 3.276493 4.599802 3.897641 1.516164 2.570925 4.392414 2.551238 3.840037 5.134407 0.000000 5.382391 6.027105 7.437062 2.577681 4.397017 3.860834 1.521684 3.856491 2.532831 3.012062 5.912882 0.000000 5.402843 5.206422 7.130471 4.391194 2.569536 3.850848 3.859224 1.520028 2.534671 5.911538 2.979017 5.060440 0.000000 1.910104 1.255974 1.383334 3.821885 3.486545 2.882086 5.000759 4.744333 5.344435 4.108327 3.461648 6.236444 5.801758 0.000000 3.040380 3.697034 1.470754 5.575982 5.597319 4.785415 6.951426 6.965636 7.514143 5.317634 5.386703 8.044904 8.058682 2.532622 0.000000 4.172459 2.818437 1.476568 6.177659 5.812166 5.335908 7.329072 7.017316 7.662581 6.212940 5.459962 8.457806 7.886265 2.458673 2.503940 0.000000 5.726449 5.878085 7.760176 3.434902 3.436644 3.874091 2.165560 2.163655 1.097638 4.725693 4.712677 2.704843 2.710880 6.388737 8.601104 8.655012 0.000000 3.056125 5.018039 5.205060 2.183613 4.286706 2.942672 3.258701 4.912550 4.474877 1.106191 5.402133 3.693180 6.413957 4.447852 5.210981 6.531403 5.364616 0.000000 2.879740 3.868162 4.233212 2.175149 4.196789 2.832039 3.335539 4.883727 4.514774 1.104507 5.260547 3.850967 6.377182 3.484976 4.580371 5.341580 5.433707 1.770853 0.000000 4.178497 5.275925 5.970725 2.181807 4.684306 3.479666 2.670303 4.913240 4.077168 1.100960 6.034570 2.514712 6.398631 5.078803 6.295745 7.081232 4.761012 1.783936 1.787109 0.000000 3.496219 2.693130 4.252892 4.366131 2.160795 3.076220 4.873122 3.071482 4.325060 5.537992 1.107039 6.365648 3.359374 3.168545 5.266330 4.848082 5.157764 5.943348 5.475293 6.420549 0.000000 2.672609 3.413125 4.138104 4.147151 2.174488 2.740055 4.906923 3.425653 4.590190 5.163118 1.102930 6.412030 3.989677 3.207119 4.682014 5.129461 5.538985 5.234756 5.228566 6.165111 1.777629 0.000000 4.160869 4.309896 5.644977 4.657973 2.180539 3.444453 4.912473 2.711688 4.099575 5.990985 1.102735 6.398112 2.595657 4.551106 6.385974 6.446853 4.796603 6.221229 6.233543 6.833892 1.787466 1.791467 0.000000 5.569418 6.653626 7.793522 2.908510 4.934508 4.242657 2.191682 4.535142 3.290526 2.980176 6.430553 1.106300 5.777890 6.673421 8.213297 8.925018 3.500612 3.368830 3.962222 2.362902 7.001708 6.786126 6.913214 0.000000 5.621427 5.961384 7.350163 2.928909 4.930631 4.256820 2.189973 4.509184 3.261082 3.016702 6.420108 1.106750 5.733544 6.225108 8.011073 8.261053 3.454086 3.870806 3.619066 2.302122 6.720721 6.915744 7.018186 1.780116 0.000000 6.273037 6.741038 8.332826 3.481884 4.866904 4.612913 2.170735 4.018892 2.606610 4.100040 6.351497 1.103425 4.957337 7.074772 9.013929 9.301788 2.307699 4.753405 4.923109 3.607883 6.802422 6.971681 6.683748 1.782845 1.781727 0.000000 5.590383 4.878738 6.910957 4.912472 2.879746 4.211008 4.530199 2.185200 3.292180 6.402599 2.906890 5.771361 1.106072 5.633538 7.966598 7.481762 3.515002 6.978577 6.701017 6.943092 2.925529 3.993061 2.538245 6.578169 6.298091 5.713322 0.000000 5.634638 5.780517 7.489061 4.931250 2.927301 4.254239 4.514311 2.189209 3.260615 6.431111 3.004352 5.738531 1.107287 6.220964 8.289312 8.313827 3.453800 6.770734 6.951354 6.991668 3.592194 3.863741 2.284895 6.310808 6.521104 5.649683 1.778115 0.000000 6.293898 6.044986 8.061085 4.869471 3.478697 4.610126 4.030690 2.171970 2.616398 6.362793 4.068233 4.965349 1.103441 6.705223 9.015073 8.794278 2.323090 6.924633 6.907248 6.682141 4.403186 5.072774 3.684093 5.725590 5.651600 4.624758 1.785315 1.783677 0.000000 3.982643 4.387557 2.110121 6.306647 6.567730 5.671632 7.687334 7.897294 8.351955 5.846762 6.430140 8.664751 9.029410 3.331527 1.105519 2.648531 9.426689 5.752862 4.989374 6.729558 6.244006 5.769509 7.448970 8.811409 8.515187 9.669347 8.915377 9.318007 9.954555 0.000000 3.525161 4.262438 2.142080 6.258800 5.927294 5.301361 7.611094 7.342144 8.042994 6.145782 5.457213 8.797755 8.308227 3.144458 1.107717 2.933550 9.132443 5.953570 5.514840 7.173095 5.358820 4.616549 6.352842 8.954444 8.860863 9.730749 8.183164 8.411354 9.324739 1.795595 0.000000 2.485751 3.934351 2.127838 4.947620 5.271838 4.289908 6.362735 6.615142 7.041646 4.555386 5.270754 7.389186 7.818236 2.689155 1.101087 3.425855 8.134162 4.290414 3.924568 5.540502 5.359889 4.539072 6.266139 7.439754 7.411785 8.391811 7.877597 8.020156 8.738908 1.785441 1.794843 0.000000 4.391814 2.323837 2.105902 6.033971 5.500598 5.197302 7.033830 6.574418 7.239181 6.252931 5.160695 8.172324 7.336593 2.497178 3.424688 1.099877 8.165768 6.731728 5.423052 7.066217 4.390237 5.047006 6.111625 8.761504 7.950762 8.931515 6.830377 7.851291 8.195280 3.681428 3.863070 4.218662 0.000000 4.752882 3.590083 2.132196 7.003886 6.365204 6.025098 8.164447 7.620609 8.401176 7.109523 5.768876 9.369560 8.369990 3.188043 2.768739 1.106956 9.400404 7.337050 6.291752 8.032481 5.139533 5.328461 6.665079 9.820070 9.243308 10.196253 7.911407 8.690682 9.334793 2.917348 2.775046 3.820348 1.800161 0.000000 4.803236 3.564403 2.130882 6.646041 6.628059 5.991728 7.818342 7.793515 8.296119 6.455450 6.433101 8.809846 8.750255 3.191047 2.808037 1.106590 9.277899 6.780565 5.474355 7.230780 5.849716 6.112189 7.453985 9.242031 8.493449 9.698427 8.376628 9.238413 9.609236 2.506641 3.406756 3.694346 1.798642 1.799494 0.000000 C13H19NOS 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 0 218.21019999999993 AuxInfo=1/0/N:12,13,10,11,15,16,9,7,8,4,5,6,14,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35SO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s5;s7;s8;s1s2s3;s3;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7641994 0.2947737 0.2432350 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= 8724 LenP2D= 27669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.52D-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= 198 198 198 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.49448726929 -1033.14321153526 0.351275734028 -1033.71220452250 -0.568992987241 -1033.82612191991 -0.113917397413 -1033.84597490565 -0.019852985736 -1033.90127804488 -0.055303139230 -1033.90445195471 -0.003173909831 -1033.90465283807 -0.000200883364 -1033.90468681752 -0.000033979446 -1033.90468999525 -0.000003177734 -1033.90469505850 -0.000005063247 -1033.90469395723 0.000001101268 -1033.90469548769 -0.000001530454 -1033.90469548681 0.000000000880 -1033.90469551461 -0.000000027805 -1033.90469551494 -0.000000000330 -1033.90469551500 -0.000000000064 -1033.90469551502 -0.000000000015 -1033.90469552 18 1.029530744314e+03 -4.886834518616e+03 1.592731205332e+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= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 9.09D-15 1.00D-09 XBig12= 3.53D+02 9.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 9.68D+01 2.10D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.51D-01 4.61D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 8.72D-05 7.34D-04. 58 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.26D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.08D-12 9.69D-08. 3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 7.51D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.440 -1.902 174.704 -9.646 1.580 118.757 378.431 -9.656 314.676 -34.315 19.461 231.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2148.700S 2018-04-20T09:00:04.000+02:00 -88.08214 -18.74279 -14.04435 -10.01341 -9.93782 -9.93103 -9.92136 -9.90666 -9.90511 -9.90206 -9.90073 -9.88828 -9.88493 -9.88306 -9.88016 -9.87305 -7.68361 -5.70664 -5.70156 -5.69346 -0.95694 -0.86391 -0.77969 -0.71435 -0.71316 -0.67172 -0.65824 -0.64876 -0.63488 -0.62641 -0.58803 -0.56875 -0.51942 -0.49063 -0.48648 -0.44483 -0.43428 -0.42925 -0.41444 -0.40813 -0.38028 -0.37158 -0.36778 -0.36637 -0.35957 -0.35614 -0.35298 -0.34878 -0.34725 -0.34316 -0.34119 -0.33991 -0.33153 -0.32765 -0.31629 -0.31460 -0.28226 -0.28043 -0.27373 -0.21945 -0.21249 -0.20525 -0.19747 -0.19061 -0.03640 -0.01908 -0.01414 0.02188 0.02532 0.07571 0.09195 0.09484 0.09743 0.10186 0.10531 0.11169 0.12222 0.12925 0.13820 0.14707 0.15013 0.15059 0.15518 0.16171 0.16410 0.16729 0.16795 0.17700 0.18730 0.18812 0.19390 0.19623 0.20022 0.20787 0.21116 0.21541 0.22704 0.24139 0.25363 0.26111 0.26532 0.27048 0.27318 0.28170 0.28952 0.29117 0.29915 0.30464 0.30831 0.31534 0.31935 0.33253 0.33887 0.34234 0.36062 0.38045 0.38811 0.40248 0.40630 0.41258 0.42251 0.42977 0.43338 0.44103 0.44427 0.45216 0.46422 0.46918 0.48288 0.48741 0.50894 0.51381 0.52183 0.53157 0.57552 0.58194 0.59993 0.62491 0.62933 0.63788 0.64953 0.67289 0.69306 0.71045 0.74047 0.77308 0.77570 0.78890 0.84619 0.85259 0.85767 0.86863 0.88170 0.89771 0.91478 0.91881 0.95697 0.97365 1.00216 1.00932 1.02456 1.03994 1.04834 1.05939 1.07736 1.09061 1.09621 1.10346 1.10943 1.12746 1.14741 1.14989 1.15963 1.16507 1.16857 1.19962 1.21200 1.22958 1.23177 1.28812 1.32593 1.36367 1.36860 1.38730 1.41438 1.68312 5.16881 5.24567 5.30037 7.55237 22.32357 22.39041 22.51931 22.56397 22.57901 22.62050 22.63244 22.65064 22.65987 22.66278 22.72317 22.72749 22.86054 31.47494 41.55051 191.81867 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 N C 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 0.074903 -0.226915 -0.110843 0.329404 0.364366 -0.472291 0.362088 0.379267 -0.690859 -0.838459 -0.828362 -0.848680 -0.842452 0.035547 -0.608108 -0.617515 0.230689 0.243803 0.247450 0.239651 0.267730 0.241201 0.223851 0.229394 0.231099 0.231057 0.234936 0.227067 0.229400 0.225685 0.238398 0.262721 0.277929 0.226969 0.229878 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 N C C C C C C C C C C C C C 0.074903 -0.226915 -0.110843 0.329404 0.364366 -0.472291 0.362088 0.379267 -0.460170 -0.107554 -0.095580 -0.157131 -0.151049 0.035547 0.118696 0.117262 0.00000 9.30247623e-01 -2.99100551e-01 -2.28395346e-01 2.33440352e+02 -1.90161841e+00 1.74703540e+02 -9.64586275e+00 1.58030941e+00 1.18757265e+02 -6.8728 -2.0857 -0.0012 -0.0010 -0.0008 13.3354 27.5359 36.2527 49.3107 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 27.4220 36.1808 49.2924 53.0934 83.8834 103.7864 107.6212 111.2914 121.7750 126.8240 173.5389 186.4042 199.7258 203.5063 231.1780 249.4803 292.8598 302.0703 339.1305 346.9072 351.3967 356.7557 399.9162 413.0892 434.3856 458.8875 510.0216 546.6629 559.4918 589.0938 607.9610 651.8750 668.9163 740.9118 804.8413 819.5612 879.6749 888.5599 985.9593 999.0982 1018.8406 1022.7490 1029.1191 1039.0663 1052.9545 1055.1717 1056.1750 1074.6243 1081.0051 1091.9983 1138.8719 1189.0323 1236.6404 1246.4759 1289.5698 1347.9880 1350.1818 1381.2393 1391.1698 1395.4588 1401.4654 1403.7743 1416.3120 1441.5976 1447.4130 1458.0657 1461.4824 1462.2975 1470.4867 1471.4713 1476.4618 1483.1084 1483.6823 1484.5210 1486.7355 1490.8520 1494.9729 1566.1812 1611.7260 1640.2204 2967.2448 2970.5104 2971.8049 2972.9843 2981.9423 2986.6834 3046.8702 3046.9845 3048.3398 3049.2687 3061.2568 3065.2129 3079.3471 3079.6937 3095.1888 3102.7338 3105.8434 3110.9776 3125.0640 3.3647 3.3910 2.5807 1.4401 1.1135 2.4908 3.2279 1.1084 1.1271 3.0664 1.9675 1.0897 1.3240 3.5955 3.1941 5.0432 3.0815 3.1856 3.1857 3.2465 3.2255 2.5587 5.2146 4.1755 4.8713 5.6362 4.7618 2.7438 4.3591 3.2882 11.3422 5.9523 4.0274 3.2916 5.6807 3.2234 4.8852 1.3165 1.6554 1.3587 1.5041 1.4127 1.4703 2.1161 1.6146 1.6664 1.4007 1.9595 2.6329 1.2267 1.3800 4.6889 5.8079 1.3853 7.9811 3.2134 6.1557 2.5237 1.2493 1.4519 1.2404 1.2397 1.1562 1.1799 1.5877 1.2155 1.0835 1.0805 1.0451 1.0527 1.1740 1.0836 1.0511 1.1713 1.1915 1.1013 1.1256 5.1895 6.7954 8.6722 1.0367 1.0377 1.0375 1.0365 1.0387 1.0392 1.0967 1.1010 1.0975 1.1006 1.0959 1.0941 1.0982 1.0987 1.0991 1.0982 1.0971 1.0910 1.0975 0.0015 0.0026 0.0037 0.0024 0.0046 0.0158 0.0220 0.0081 0.0098 0.0291 0.0349 0.0223 0.0311 0.0877 0.1006 0.1849 0.1557 0.1713 0.2159 0.2302 0.2347 0.1919 0.4914 0.4198 0.5416 0.6993 0.7298 0.4831 0.8040 0.6723 2.4700 1.4903 1.0618 1.0646 2.1681 1.2756 2.2273 0.6124 0.9481 0.7991 0.9199 0.8706 0.9174 1.3461 1.0547 1.0931 0.9206 1.3332 1.8128 0.8618 1.0545 3.9058 5.2330 1.2681 7.8199 3.4402 6.6117 2.8368 1.4246 1.6658 1.4354 1.4394 1.3665 1.4447 1.9597 1.5226 1.3635 1.3613 1.3314 1.3430 1.5079 1.4044 1.3633 1.5209 1.5517 1.4422 1.4822 7.5000 10.4003 13.7463 5.3777 5.3952 5.3984 5.3979 5.4417 5.4617 5.9983 6.0226 6.0089 6.0292 6.0507 6.0568 6.1354 6.1398 6.2037 6.2289 6.2351 6.2213 6.3150 2.0485 2.2607 1.1735 0.4840 0.0399 0.4309 0.9718 0.6480 0.1892 4.2902 2.8196 0.2536 0.4518 1.2744 4.7031 0.7423 2.4166 2.7025 8.4217 0.4072 18.7915 1.5487 2.3437 0.0981 0.2113 4.8388 3.1833 0.2073 1.7519 0.2916 6.0174 40.8170 0.2849 1.8580 10.7074 0.5188 36.3708 6.1951 31.2988 40.8831 19.4877 0.6994 17.0770 1.6493 1.2021 2.9051 28.6291 292.4346 0.9516 2.0532 1.5230 0.4192 49.5201 0.3019 0.4121 120.4852 3.7043 5.6830 1.9795 9.8024 28.9935 7.0887 35.6141 3.4824 6.1893 4.5549 34.7116 9.1411 11.1967 27.9272 8.5498 30.3403 24.7423 10.3485 10.9693 36.5348 14.9023 1.4905 2.2920 226.6361 33.9128 50.7134 51.9275 103.4774 23.6493 23.8831 16.7294 64.5181 26.6979 2.5082 12.8783 14.5405 9.5189 37.4445 13.3535 13.9604 24.0162 35.1551 2.2317 16 8 7 6 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 0.10 -0.08 -0.02 0.03 -0.04 -0.03 -0.08 0.03 0.05 0.03 0.00 -0.04 0.04 -0.04 0.00 0.05 -0.05 0.06 -0.01 0.05 -0.03 0.00 -0.01 0.02 -0.02 0.04 0.10 0.06 0.00 -0.09 0.06 -0.07 0.12 -0.03 0.11 -0.08 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.12 0.07 -0.04 -0.18 0.10 0.03 -0.05 0.07 0.20 0.10 0.01 0.06 0.07 0.08 0.10 0.02 -0.07 -0.09 0.09 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