Gaussian 09 GINC-KIMIK2032 CBGUSER 000286926 EM64L-G09RevD.01 15-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 306.22919999999976 0 1 AuxInfo=1/0/N:17,15,16,20,21,18,19,12,13,11,9,10,22,14,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14275.inp" -scrdir="/scratch/" chk=000286926.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 000286926 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 32 16 16 16 16 16 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 0 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 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 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 R36 R37 R38 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 2 3 4 14 8 7 7 22 9 10 12 15 13 16 12 13 17 23 24 18 19 25 26 27 28 29 30 31 32 33 20 34 21 35 22 36 22 37 1.6962 1.4376 1.4377 1.7408 1.3931 1.2182 1.2182 1.493 1.4104 1.4104 1.4001 1.4888 1.4001 1.4889 1.4031 1.4031 1.4943 1.0879 1.0879 1.3972 1.3972 1.0964 1.1084 1.0994 1.1084 1.0994 1.0963 1.0983 1.0982 1.1009 1.3986 1.0976 1.3987 1.0976 1.4003 1.0963 1.4002 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 2 2 2 3 3 4 1 5 5 6 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 1 1 18 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 14 14 20 14 14 21 18 18 22 19 19 22 7 7 20 1 1 1 1 1 1 2 7 7 7 8 8 8 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 14 4 14 14 8 6 22 22 9 10 10 12 15 15 13 16 16 13 17 17 11 23 23 11 24 24 18 19 19 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 107.7682 107.7738 96.7112 121.5044 110.076 110.0733 117.2809 125.419 117.2905 117.2905 118.7023 118.6957 122.3569 117.9968 120.7521 121.249 117.9968 120.7479 121.2532 120.0733 119.9728 119.9495 120.7872 119.4418 119.771 120.7869 119.4469 119.7661 119.5201 119.5228 120.9571 113.0171 110.5402 111.3013 107.1759 107.652 106.8662 110.5367 111.3051 113.0174 106.8582 107.1837 107.6513 112.3934 112.4222 110.515 106.9749 107.116 107.1136 119.8457 120.511 119.6415 119.8453 120.5129 119.64 118.7588 121.0436 120.1976 118.759 121.0433 120.1976 119.0835 119.0834 121.8331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 14 2 2 3 3 4 4 1 1 5 5 6 6 2 2 10 10 2 2 9 9 8 8 15 15 8 8 8 12 12 12 8 8 16 16 8 8 8 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 1 1 19 19 1 1 18 18 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 14 14 14 14 14 14 8 8 22 22 22 22 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 18 19 18 19 18 19 9 10 20 21 20 21 12 15 12 15 13 16 13 16 11 23 11 23 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 9 23 9 23 10 24 10 24 31 32 33 31 32 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 7 21 7 21 7 20 7 20 66.3853 -66.3778 -179.9955 90.0842 -89.8743 -158.1905 21.851 -21.6464 158.3951 -92.7788 92.7728 -0.0376 -179.9725 179.9716 0.0367 -174.7725 5.744 -0.538 179.9784 174.7765 -5.7437 0.5417 -179.9785 0.2646 -179.6322 179.7454 -0.1513 -172.6925 67.1878 -51.4094 7.8409 -112.2788 129.124 -0.2719 179.6263 -179.7489 0.1492 -67.315 51.2723 172.5576 112.1477 -129.265 -7.9797 -0.014 179.8824 -179.245 0.6514 0.0178 -179.88 179.249 -0.6488 -150.3245 -29.5537 90.0689 30.4436 151.2143 -89.1631 -179.6748 0.8005 0.2831 -179.2417 179.6742 -0.8026 -0.2836 179.2395 -0.0358 179.964 179.4931 -0.5071 0.0369 -179.9634 -179.4905 0.5093 179.8542 -0.2127 -0.1456 179.7874 -179.8548 0.2122 0.1455 -179.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11553 LenP2D= 36105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00674 0.00842 0.00914 0.01154 0.01346 0.01556 0.01581 0.01587 0.01610 0.01768 0.01927 0.02039 0.02054 0.02069 0.02072 0.02087 0.02095 0.02096 0.02106 0.02117 0.02117 0.02124 0.02203 0.03522 0.03777 0.07106 0.07240 0.07279 0.07326 0.07409 0.07421 0.09762 0.11099 0.13743 0.13968 0.14549 0.15735 0.15996 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16034 0.16055 0.16240 0.16655 0.19327 0.22000 0.22708 0.23451 0.23742 0.24030 0.24876 0.24985 0.24987 0.24991 0.25000 0.25000 0.25000 0.25281 0.25354 0.27894 0.29935 0.31378 0.32795 0.32842 0.33180 0.33569 0.33594 0.33709 0.33771 0.33833 0.33876 0.33935 0.33951 0.34051 0.34092 0.34099 0.34112 0.34379 0.35002 0.35059 0.36557 0.41492 0.41763 0.41870 0.41897 0.44683 0.45226 0.45350 0.45627 0.45696 0.45829 0.46053 0.48844 0.53674 0.93046 0.96192 1.01676 RFO step: Lambda=-9.53450598D-07. 1 2 3 0.00188860 0.00000115 0.00000000 0.00000064 0.00000034 0.00000034 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 R36 R37 R38 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 A64 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 4.05977 3.09590 3.09589 3.56483 2.56780 2.43727 2.43727 2.81574 2.73134 2.73144 2.65745 2.85742 2.65729 2.85742 2.69024 2.69040 2.86066 2.07231 2.07234 2.65601 2.65601 2.08341 2.08863 2.08909 2.08860 2.08909 2.08342 2.08579 2.08564 2.09464 2.66409 2.06780 2.66408 2.06781 2.66863 2.06500 2.66863 2.06500 1.96002 1.96034 1.63307 2.09503 1.87629 1.87621 2.07115 2.17052 2.05633 2.05633 2.08402 2.08413 2.11344 2.06194 2.09212 2.12902 2.06195 2.09206 2.12908 2.07741 2.10291 2.10258 2.12542 2.07912 2.07862 2.12543 2.07913 2.07860 2.06081 2.06083 2.16153 1.93951 1.93555 1.93296 1.89574 1.89740 1.86036 1.93561 1.93296 1.93951 1.86028 1.89577 1.89739 1.94948 1.94973 1.92961 1.89349 1.86871 1.86914 2.06093 2.10110 2.12095 2.06093 2.10109 2.12094 2.06929 2.12576 2.08814 2.06928 2.12576 2.08814 2.06941 2.06939 2.14436 1.20962 -1.21410 3.13936 1.56769 -1.56765 -2.71309 0.43475 -0.43504 2.71281 -1.60021 1.60143 -0.00389 -3.14015 3.14009 0.00383 -3.04007 0.08686 0.04043 -3.11581 3.04006 -0.08670 -0.04044 3.11599 -0.02607 3.12295 3.13051 -0.00366 -3.09797 1.07469 -0.98711 0.02839 -2.08213 2.13925 0.02608 -3.12295 -3.13068 0.00347 -1.07449 0.98725 3.09810 2.08253 -2.13892 -0.02807 0.01220 -3.13682 -3.10369 0.03048 -0.01221 3.13683 3.10369 -0.03046 -2.63791 -0.51346 1.56626 0.52976 2.65421 -1.54926 -3.13534 0.02804 -0.00040 -3.12020 3.13534 -0.02805 0.00039 3.12019 0.00528 -3.13771 3.12482 -0.01816 -0.00527 3.13768 -3.12481 0.01814 3.13651 -0.01065 -0.00372 3.13231 -3.13652 0.01065 0.00375 -3.13227 -0.00017 -0.00018 -0.00018 0.00042 -0.00024 -0.00012 -0.00012 -0.00012 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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0.00002 0.00007 0.00051 -0.00024 -0.00073 0.00036 0.00026 -0.00026 -0.00036 -0.00064 -0.00103 -0.00015 -0.00054 0.00071 0.00079 0.00021 0.00029 -0.00006 -0.00026 0.00033 0.00014 0.00080 0.00097 0.00079 0.00040 0.00057 0.00039 -0.00007 0.00015 -0.00015 0.00008 -0.00066 -0.00049 -0.00051 -0.00058 -0.00042 -0.00043 0.00020 0.00040 0.00000 0.00020 -0.00013 -0.00036 0.00007 -0.00016 0.00024 0.00011 0.00018 0.00003 -0.00009 -0.00002 0.00023 0.00058 -0.00024 0.00011 -0.00020 -0.00061 0.00026 -0.00014 0.00013 0.00025 -0.00022 -0.00010 -0.00018 -0.00025 0.00022 0.00015 -0.00017 -0.00007 -0.00029 -0.00018 0.00020 0.00009 0.00027 0.00016 4.05563 3.09526 3.09525 3.56740 2.56829 2.43724 2.43724 2.81506 2.73101 2.73111 2.65759 2.85738 2.65743 2.85739 2.69018 2.69033 2.86072 2.07231 2.07233 2.65578 2.65579 2.08346 2.08866 2.08910 2.08866 2.08910 2.08346 2.08584 2.08569 2.09464 2.66417 2.06775 2.66416 2.06776 2.66878 2.06504 2.66878 2.06504 1.95967 1.96003 1.63314 2.09501 1.87667 1.87659 2.06992 2.17046 2.05637 2.05636 2.08401 2.08406 2.11354 2.06195 2.09241 2.12873 2.06196 2.09232 2.12880 2.07737 2.10293 2.10260 2.12539 2.07911 2.07866 2.12539 2.07913 2.07865 2.06052 2.06054 2.16210 1.93942 1.93567 1.93320 1.89560 1.89731 1.86032 1.93576 1.93319 1.93942 1.86022 1.89562 1.89731 1.94946 1.94972 1.92973 1.89342 1.86870 1.86913 2.06057 2.10149 2.12091 2.06057 2.10148 2.12091 2.06949 2.12573 2.08796 2.06949 2.12574 2.08796 2.06955 2.06952 2.14410 1.20884 -1.21414 3.13895 1.56754 -1.56737 -2.71351 0.43477 -0.43497 2.71331 -1.60045 1.60070 -0.00353 -3.13990 3.13984 0.00347 -3.04072 0.08583 0.04028 -3.11635 3.04077 -0.08591 -0.04023 3.11628 -0.02613 3.12269 3.13084 -0.00353 -3.09717 1.07566 -0.98632 0.02879 -2.08157 2.13964 0.02601 -3.12280 -3.13082 0.00355 -1.07515 0.98676 3.09760 2.08194 -2.13934 -0.02850 0.01240 -3.13642 -3.10369 0.03068 -0.01234 3.13647 3.10376 -0.03062 -2.63767 -0.51334 1.56644 0.52980 2.65412 -1.54928 -3.13512 0.02862 -0.00064 -3.12009 3.13514 -0.02865 0.00066 3.12005 0.00541 -3.13746 3.12461 -0.01827 -0.00546 3.13742 -3.12459 0.01829 3.13634 -0.01072 -0.00400 3.13213 -3.13632 0.01074 0.00402 -3.13211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000051 0.007331 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145860e-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 R36 R37 R38 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 2 3 4 14 8 7 7 22 9 10 12 15 13 16 12 13 17 23 24 18 19 25 26 27 28 29 30 31 32 33 20 34 21 35 22 36 22 37 2.1483 1.6383 1.6383 1.8864 1.3588 1.2897 1.2897 1.49 1.4454 1.4454 1.4063 1.5121 1.4062 1.5121 1.4236 1.4237 1.5138 1.0966 1.0966 1.4055 1.4055 1.1025 1.1053 1.1055 1.1052 1.1055 1.1025 1.1038 1.1037 1.1084 1.4098 1.0942 1.4098 1.0942 1.4122 1.0928 1.4122 1.0927 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 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 A64 2 2 2 3 3 4 1 5 5 6 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 1 1 18 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 14 14 20 14 14 21 18 18 22 19 19 22 7 7 20 1 1 1 1 1 1 2 7 7 7 8 8 8 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 14 4 14 14 8 6 22 22 9 10 10 12 15 15 13 16 16 13 17 17 11 23 23 11 24 24 18 19 19 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 112.3006 112.3194 93.568 120.0365 107.5036 107.4991 118.6683 124.3618 117.819 117.819 119.4056 119.4117 121.0912 118.1407 119.8696 121.9841 118.1409 119.8662 121.9872 119.0267 120.4879 120.4689 121.7778 119.1249 119.096 121.7783 119.1255 119.0948 118.0758 118.0767 123.8464 111.1258 110.899 110.7504 108.618 108.7129 106.5907 110.9023 110.7504 111.1258 106.5861 108.6195 108.7124 111.697 111.7112 110.5584 108.4892 107.0695 107.0938 118.0825 120.3841 121.5213 118.0829 120.3838 121.5212 118.5614 121.7969 119.6417 118.5612 121.7972 119.6416 118.5687 118.5676 122.863 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 4 14 2 2 3 3 4 4 1 1 5 5 6 6 2 2 10 10 2 2 9 9 8 8 15 15 8 8 8 12 12 12 8 8 16 16 8 8 8 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 1 1 19 19 1 1 18 18 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 14 14 14 14 14 14 8 8 22 22 22 22 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 8 8 18 19 18 19 18 19 9 10 20 21 20 21 12 15 12 15 13 16 13 16 11 23 11 23 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 9 23 9 23 10 24 10 24 31 32 33 31 32 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 7 21 7 21 7 20 7 69.3061 -69.5627 179.8721 89.8221 -89.8195 -155.4489 24.9095 -24.926 155.4324 -91.6852 91.7554 -0.2227 -179.9175 179.9142 0.2193 -174.1834 4.977 2.3166 -178.523 174.1828 -4.9673 -2.317 178.5329 -1.4937 178.9317 179.3647 -0.2099 -177.5006 61.5754 -56.5571 1.6265 -119.2975 122.5699 1.4945 -178.9321 -179.3745 0.199 -61.5636 56.5653 177.5082 119.32 -122.5511 -1.6082 0.6989 -179.7263 -177.8284 1.7464 -0.6993 179.7271 177.8282 -1.7453 -151.1409 -29.419 89.74 30.3531 152.0751 -88.7659 -179.642 1.6064 -0.0227 -178.7743 179.6418 -1.6071 0.0225 178.7737 0.3026 -179.7773 179.0392 -1.0406 -0.3022 179.7756 -179.0384 1.0394 179.7089 -0.6102 -0.213 179.4679 -179.7091 0.61 0.2148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 306.22919999999976 AuxInfo=1/0/N:17,15,16,20,21,18,19,12,13,11,9,10,22,14,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.696176 0.000000 1.437644 2.536165 0.000000 1.437653 2.536260 2.508739 0.000000 6.648714 7.042477 7.449085 7.074980 0.000000 6.648729 7.041545 7.075390 7.449254 2.165186 0.000000 6.001454 6.418272 6.635629 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9.568720 8.649005 9.246601 3.422165 6.438828 7.985288 11.047241 3.945167 2.192034 3.457550 1.092750 2.171351 9.150211 10.132384 7.211815 5.982146 5.736574 7.665295 7.464218 9.048246 11.645595 11.306309 11.509491 5.039010 2.557699 4.338088 0.000000 0.5870358 0.1066676 0.1039355 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11360 LenP2D= 35123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.04465559508 -1407.25105316107 -0.206397565991 -1400.86977430307 6.381278858002 -1407.56026251278 -6.690488209711 -1407.76724263455 -0.206980121772 -1407.83400783636 -0.066765201815 -1407.85528343681 -0.021275600450 -1407.85841627089 -0.003132834076 -1407.85865318409 -0.000236913200 -1407.85870482030 -0.000051636209 -1407.85873633429 -0.000031513995 -1407.85874485819 -0.000008523899 -1407.85874754484 -0.000002686650 -1407.85874917690 -0.000001632058 -1407.85889281693 -0.000143640029 -1407.85889382045 -0.000001003516 -1407.85889346911 0.000000351332 -1407.85889396719 -0.000000498082 -1407.85889399257 -0.000000025379 -1407.85889399920 -0.000000006624 -1407.85889400110 -0.000000001903 -1407.85889400126 -0.000000000154 -1407.85889400119 0.000000000070 -1407.85889400123 -0.000000000049 -1407.85889400 24 1.404625230014e+03 -7.208291874541e+03 2.443321374874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74566072e-01 -5.55530228e-04 3.93403320e-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 36 37 16 8 8 8 8 8 7 6 6 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 0.056931441 -0.000007379 0.100143968 -0.001372848 0.000020929 0.055574150 -0.036726851 0.167483436 -0.092614035 -0.036789171 -0.167478935 -0.092557020 0.039383130 -0.086458805 0.014522279 0.039321154 0.086440210 0.014787762 -0.066461597 0.000016065 -0.024818103 -0.025068686 -0.000006183 0.005373312 0.000601672 0.000419952 -0.000772755 0.000594350 -0.000415975 -0.000760491 -0.007541421 0.000023183 0.001902176 0.000337015 -0.000852297 0.000240807 0.000345007 0.000861088 0.000242555 0.047551476 -0.000021492 0.016268649 0.009329519 0.012957822 -0.005951569 0.009322709 -0.012955264 -0.005938053 -0.011812423 0.000011226 0.000841196 -0.005311980 -0.014709490 -0.000621980 -0.005311016 0.014702383 -0.000584278 0.005802933 -0.009191484 0.001365120 0.005784784 0.009199732 0.001390424 -0.005742489 -0.000005938 -0.001584874 -0.002455785 0.004809156 0.000792066 -0.002453896 -0.004819331 0.000795184 -0.004794093 0.001460980 0.001830938 -0.000235775 0.000282600 0.002926735 0.003886776 0.000156041 0.002374671 -0.000232579 -0.000286073 0.002917760 0.003876397 -0.000148729 0.002362169 -0.004796065 -0.001466218 0.001828894 -0.000635290 -0.004010830 0.001223166 -0.000604542 0.004023486 0.001169588 -0.003162800 -0.000046732 -0.003692424 -0.000435570 0.002380951 -0.000396272 -0.000432453 -0.002368260 -0.000407025 -0.000346260 0.002516773 -0.000084324 -0.000344771 -0.002516596 -0.000090364 0.167483436 0.032990164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.95918486530 -1407.95919824650 -0.000013381200 -1407.95909400256 0.000104243937 -1407.95919105358 -0.000097051012 -1407.95921270478 -0.000021651201 -1407.95921306915 -0.000000364375 -1407.95921309439 -0.000000025234 -1407.95921310461 -0.000000010225 -1407.95921310762 -0.000000003007 -1407.95921310774 -0.000000000121 -1407.95921310775 -0.000000000006 -1407.95921310777 -0.000000000026 -1407.95921311 12 1.402181012217e+03 -7.024236681707e+03 2.353796394508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285015 -18.816706 -18.816696 -18.800493 -18.786731 -18.786727 -14.227271 -9.999392 -9.987295 -9.974618 -9.962712 -9.962673 -9.962251 -9.962241 -9.947159 -9.941103 -9.941079 -9.922101 -9.922083 -9.912621 -9.899219 -9.899211 -7.877514 -5.897979 -5.896048 -5.892984 -1.126390 -0.978176 -0.971466 -0.943406 -0.891587 -0.844331 -0.798441 -0.771074 -0.733782 -0.730364 -0.720316 -0.688137 -0.649529 -0.632558 -0.626876 -0.611574 -0.606065 -0.557533 -0.540298 -0.528186 -0.517111 -0.484806 -0.478993 -0.476460 -0.466356 -0.459284 -0.444549 -0.443506 -0.430186 -0.429469 -0.405751 -0.403545 -0.398977 -0.394665 -0.385261 -0.380320 -0.377205 -0.374940 -0.369590 -0.368015 -0.359480 -0.358198 -0.337972 -0.329536 -0.323633 -0.321006 -0.295194 -0.286555 -0.283243 -0.277986 -0.272215 -0.265323 -0.263281 -0.257887 -0.253753 -0.242037 -0.235470 -0.215662 -0.170110 -0.154547 -0.088004 -0.085292 -0.051434 -0.050786 -0.041343 -0.014084 0.000700 0.040157 0.057738 0.067202 0.077542 0.082950 0.088349 0.095186 0.097970 0.120672 0.122416 0.127252 0.130934 0.136998 0.140186 0.143388 0.146808 0.154016 0.155595 0.160999 0.164092 0.166629 0.177313 0.179770 0.190270 0.195255 0.195323 0.210007 0.219755 0.225516 0.236304 0.239169 0.247085 0.251835 0.252194 0.267885 0.271370 0.275664 0.285089 0.295248 0.298205 0.302134 0.308651 0.317488 0.322478 0.326302 0.335431 0.340077 0.352032 0.358608 0.360294 0.363860 0.366020 0.369742 0.373372 0.375284 0.377651 0.383857 0.399719 0.401999 0.404787 0.419511 0.429047 0.429909 0.447846 0.454039 0.458029 0.458448 0.461922 0.472669 0.491412 0.509743 0.520210 0.524926 0.547974 0.549734 0.570673 0.573074 0.581801 0.585103 0.615213 0.620454 0.623731 0.635867 0.646462 0.657157 0.657910 0.671611 0.682016 0.690958 0.705129 0.721328 0.742654 0.743235 0.753742 0.761692 0.774099 0.800480 0.802480 0.820816 0.831492 0.849264 0.867911 0.870372 0.875896 0.891653 0.904995 0.916061 0.932605 0.949991 0.983269 0.997395 1.000470 1.010700 1.018224 1.038535 1.057402 1.061928 1.073011 1.081023 1.095109 1.143519 1.143786 1.160072 1.171589 1.197975 1.211215 1.217934 1.261406 1.285308 1.301566 1.322205 1.348747 1.378661 1.385274 1.417427 1.504325 1.532415 1.720189 1.728007 5.076418 5.111672 5.115914 7.349949 22.220821 22.278803 22.486633 22.522197 22.525748 22.570620 22.579504 22.610071 22.629991 22.635443 22.650212 22.660506 22.695814 22.727831 22.773652 31.325054 41.383070 41.419284 41.432706 41.536061 41.538263 191.586276 121.097605 29.115845 29.117613 29.117876 29.118892 29.119188 22.046797 15.954921 15.953457 15.954719 15.952585 15.956536 15.953858 15.954786 15.956338 15.954029 15.955943 15.953141 15.954389 15.955674 15.955214 15.955691 18.404944 17.466659 17.472125 17.477728 2.500634 2.593871 2.819798 2.615751 2.871121 1.586283 1.549093 1.888451 1.649858 1.522649 1.583971 2.234554 1.369446 1.495039 2.289482 2.054817 1.528678 1.679365 1.446736 1.566355 2.152005 1.707880 1.966567 1.786448 1.936063 1.230654 2.264220 1.319216 1.450230 1.201777 2.561032 1.327596 1.239236 1.680774 1.070690 1.251802 1.221782 0.951606 1.102905 1.187484 1.766379 1.423411 1.193550 1.482710 1.479131 1.594760 1.396451 2.032618 1.546077 1.630644 2.377083 2.189693 2.223125 2.342719 2.571747 2.300237 1.303272 1.904428 2.598629 2.513154 1.436948 2.369789 1.433830 1.988925 2.532606 2.709143 2.884652 2.831798 1.879382 1.511853 1.225435 1.404615 1.710885 1.144242 1.384854 1.204689 1.569513 1.208014 1.261328 1.972851 1.918583 1.111079 1.016926 1.138792 1.223498 1.267664 1.194636 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74116 1.22717 0.98003 1.00331 1.16950 0.60979 1.79762 1.79433 1.79671 0.21015 0.20845 0.21007 0.69515 0.67764 0.68203 0.56673 0.21477 0.47481 1.13268 0.85897 0.97661 0.91507 1.03708 1.35441 0.92192 0.25636 0.48475 0.40099 1.13288 0.85889 0.98336 1.01530 1.20677 0.91880 1.12175 0.49245 0.34083 0.44262 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0.92831 0.87243 0.94068 0.21470 0.16452 0.23656 1.17418 0.81432 0.72364 0.73613 0.86985 0.94179 0.92614 0.14344 0.24998 0.22991 1.17438 0.81405 0.75612 0.55146 0.89068 0.94681 0.77622 0.01700 0.10224 0.16185 1.17438 0.81405 0.75612 0.55145 0.89080 0.94671 0.77622 0.01729 0.10190 0.16183 1.17439 0.81405 0.75796 0.55931 0.89494 0.94518 0.77115 0.10592 0.11910 0.18895 1.17439 0.81405 0.75796 0.55931 0.89484 0.94528 0.77116 0.10575 0.11927 0.18897 1.17443 0.81400 0.77274 0.35821 0.78228 0.95929 0.82209 -0.01723 -0.23350 0.17219 0.51530 0.23749 0.51529 0.23755 0.51135 0.26971 0.50218 0.22380 0.50491 0.25262 0.50220 0.22389 0.50490 0.25258 0.51135 0.26975 0.50910 0.25847 0.50921 0.25845 0.50369 0.24924 0.50531 0.20747 0.50532 0.20753 0.50458 0.19821 0.50458 0.19822 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 36 37 S O O O O O N C C 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 0.940573 -0.338860 -0.513654 -0.513583 -0.196333 -0.196338 0.026903 -0.002032 0.391727 0.391358 0.487180 -0.575669 -0.573913 -0.102391 -0.806756 -0.806566 -0.809379 -0.190834 -0.190758 -0.330953 -0.330989 0.395509 0.247213 0.247159 0.218943 0.274021 0.242476 0.273908 0.242511 0.218899 0.232428 0.232349 0.247067 0.287216 0.287153 0.297210 0.297205 0.00000 -2.39028329e+00 1.75451818e-04 8.77409019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0755 0.0004 2.2302 6.4719 -136.3601 -126.4869 -152.6288 -0.0087 -14.7990 -0.0060 2.1318 12.0051 -14.1369 -0.0087 -14.7990 -0.0060 -399.8737 0.0480 73.4331 -5.1065 -0.2170 -42.7470 12.6771 0.0159 27.4830 -0.0559 -11874.8694 -1371.8614 -1100.5334 -1.0735 -581.9300 -0.9216 -0.7959 18.3807 -0.9022 -2010.8148 -2143.3191 -460.7049 -0.3547 -43.3924 -0.1209 0 -1407.9592131 7.243E-9 9.663E-5 1.5849435,8.9254818,-10.5104253,-0.0064315,-11.0026794,-0.004453 C01 [X(C15H15N1O5S1)] -2.3902833 0.0001755 0.877409 @ -0.000520889 -0.000017742 -0.000192773 -0.000136163 -0.000007156 -0.000085470 0.000006864 -0.000154767 0.000086898 0.000007647 0.000156401 0.000090355 -0.000036389 0.000108215 -0.000066841 -0.000036623 -0.000108606 -0.000066932 -0.000050851 -0.000000401 0.000084038 0.000355314 0.000010419 -0.000027909 -0.000058179 -0.000015865 -0.000025901 -0.000044605 0.000019594 -0.000013519 -0.000027473 -0.000003247 0.000011283 0.000019053 0.000041657 0.000002923 0.000010849 -0.000037550 0.000001026 0.000543508 0.000001839 0.000169855 -0.000026326 -0.000055201 0.000023341 -0.000024257 0.000060013 0.000023122 0.000022617 0.000000129 -0.000009055 -0.000120739 -0.000027089 -0.000016781 -0.000122392 0.000026451 -0.000013859 -0.000057875 0.000019156 -0.000038018 -0.000056736 -0.000018652 -0.000040336 0.000256884 0.000000196 0.000075251 -0.000001095 0.000003605 0.000014104 -0.000000797 -0.000003823 0.000014126 -0.000011214 0.000015478 0.000003167 0.000012858 0.000015971 -0.000001569 0.000019384 0.000018002 0.000002152 0.000019029 -0.000015179 -0.000009041 0.000017524 -0.000018295 -0.000001815 -0.000008405 -0.000013593 -0.000001153 -0.000004978 -0.000015273 0.000016827 -0.000005056 0.000015883 0.000016051 -0.000016439 -0.000000522 0.000005169 0.000026837 -0.000000072 -0.000004307 0.000027682 0.000000140 -0.000005030 0.000010900 -0.000005205 -0.000010208 0.000010532 0.000005090 -0.000009169 306.22919999999976 AuxInfo=1/0/N:17,15,16,12,13,11,9,10,8,2;20,21,18,19,22,14,7,5,6,3,4,1/E:(2,3)(4,5)(7,8);(1,2)(3,4)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000286926 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.22919999999976 0 1 AuxInfo=1/0/N:17,15,16,12,13,11,9,10,8,2;20,21,18,19,22,14,7,5,6,3,4,1/E:(2,3)(4,5)(7,8);(1,2)(3,4)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15057.inp" -scrdir="/scratch/" chk=000286926-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 000286926 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 32 16 16 16 16 16 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 0 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 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 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| 0.000547 0.000097 0.012836 0.005958 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.851992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.3000853871 258 600 258 84 84 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 37 37 37 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 0 0 306.22919999999976 AuxInfo=1/0/N:17,15,16,12,13,11,9,10,8,2;20,21,18,19,22,14,7,5,6,3,4,1/E:(2,3)(4,5)(7,8);(1,2)(3,4)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.148340 0.000000 1.638280 3.157602 0.000000 1.638274 3.157935 2.838101 0.000000 6.820928 7.262936 7.689678 7.256354 0.000000 6.820921 7.262933 7.256435 7.689531 2.281369 0.000000 6.122978 6.602024 6.801221 6.801104 1.289745 1.289747 0.000000 3.043465 1.358823 3.761791 3.764194 8.596661 8.595952 7.953635 0.000000 3.857819 2.421587 4.002194 4.815381 9.526904 9.219591 8.746363 1.445366 0.000000 3.858688 2.421705 4.813008 4.005948 9.224671 9.529875 8.750308 1.445414 2.517138 0.000000 5.627740 4.194654 5.994899 5.999224 11.376261 11.374602 10.761593 2.838576 2.472411 2.472420 0.000000 5.093160 3.683014 5.184976 5.821581 10.864416 10.602204 10.118609 2.446205 1.406260 2.855466 1.423612 0.000000 5.093736 3.683022 5.818125 5.189408 10.607045 10.866278 10.121854 2.446178 2.855455 1.406175 1.423699 2.453662 0.000000 1.886426 2.945911 2.846331 2.846245 4.971143 4.971135 4.236601 4.238893 5.093432 5.095978 7.049493 6.448681 6.450568 0.000000 3.922992 2.870463 3.602784 5.246129 9.235910 8.579923 8.298950 2.559758 1.512081 3.894658 3.867406 2.552757 4.367311 4.892381 0.000000 3.924723 2.870558 5.245197 3.606269 8.589345 9.243393 8.307248 2.559755 3.894620 1.512081 3.867455 4.367323 2.552723 4.897688 5.117646 0.000000 7.078095 5.708439 7.347439 7.352097 12.872909 12.870958 12.268038 4.352154 3.852974 3.852799 1.513794 2.550492 2.550324 8.552814 5.101457 5.101248 0.000000 2.833673 3.648269 4.092600 3.116033 4.178192 4.807855 3.784076 4.922374 6.012709 5.471961 7.695944 7.302432 6.875373 1.405498 6.040483 4.884675 9.189502 0.000000 2.833689 3.648248 3.116096 4.092483 4.807845 4.178167 3.784061 4.921016 5.467121 6.013739 7.693265 6.870661 7.302213 1.405500 4.876663 6.044824 9.186518 2.480193 0.000000 4.147466 4.777580 5.226951 4.503343 2.769041 3.650543 2.495381 6.099642 7.133263 6.684814 8.896372 8.454093 8.088880 2.414206 7.024630 6.061775 10.397628 1.409777 2.852985 0.000000 4.147476 4.777562 4.503429 5.226822 3.650531 2.769019 2.495367 6.098543 6.679777 7.135133 8.894051 8.084021 8.454714 2.414209 6.052959 7.030393 10.394986 2.852992 1.409774 2.480483 0.000000 4.632967 5.217812 5.361193 5.361076 2.382711 2.382714 1.490028 6.576435 7.391764 7.395405 9.406528 8.770705 8.773617 2.746575 6.999028 7.006705 10.919078 2.425980 2.425974 1.412180 1.412180 0.000000 5.885192 4.576087 5.725685 6.720469 11.631986 11.196182 10.813043 3.443370 2.163631 3.951983 2.178888 1.096620 3.444390 7.217088 2.760079 5.463906 2.747027 8.173467 7.482628 9.289624 8.687920 9.489100 0.000000 5.886116 4.576142 6.717186 5.730506 11.203506 11.635938 10.818476 3.443369 3.951984 2.163573 2.178963 3.444379 1.096632 7.220122 5.463906 2.760075 2.746697 7.488953 8.174441 8.694782 9.291796 9.493921 4.345014 0.000000 4.950312 3.955002 4.420614 6.245812 10.202584 9.404575 9.219392 3.480955 2.168767 4.684846 4.081199 2.659582 4.886982 5.934535 1.102493 6.022867 5.066148 7.119019 5.802587 8.071736 6.938333 7.963027 2.404077 5.962043 0.000000 3.301417 2.912930 2.633087 4.680346 8.931999 8.230829 7.954737 2.881296 2.168020 4.238945 4.500742 3.274631 4.863804 4.368059 1.105255 5.310153 5.758481 5.630375 4.314897 6.656087 5.587409 6.606607 3.519013 5.940247 1.793078 0.000000 4.046880 2.781273 3.919013 5.496695 8.520564 7.788546 7.568620 2.845121 2.166334 4.226362 4.517455 3.291548 4.865277 4.588840 1.105498 5.291100 5.797757 5.691020 4.405505 6.507743 5.419404 6.361054 3.547290 5.942648 1.794342 1.772421 0.000000 3.303360 2.912814 4.679776 2.636824 8.240354 8.939806 7.963286 2.881233 4.238920 2.168051 4.500944 4.863921 3.274744 4.373882 5.310086 1.105242 5.758498 4.323414 5.635239 5.596524 6.662326 6.614628 5.940363 3.519190 6.271053 5.271133 5.542281 0.000000 4.048838 2.781510 5.496971 3.921193 7.798812 8.529571 7.578139 2.845149 4.226291 2.166336 4.517372 4.865202 3.291403 4.594883 5.291140 1.105500 5.797412 4.413788 5.696781 5.428859 6.515044 6.369923 5.942546 3.547158 6.249809 5.542515 5.231667 1.772359 0.000000 4.952074 3.955116 6.244516 4.424512 9.416219 10.211587 9.229418 3.480978 4.684847 2.168771 4.081298 4.887020 2.659594 5.940361 6.022894 1.102497 5.065901 5.811763 7.123787 6.948784 8.078323 7.972073 5.962078 2.404109 6.850727 6.271075 6.249852 1.793088 1.794342 0.000000 7.663839 6.200388 8.115863 7.802414 13.186244 13.337658 12.671529 4.875491 4.619696 4.104999 2.178364 3.428108 2.715716 9.068626 5.958266 5.135322 1.103753 9.564534 9.790104 10.745852 10.947127 11.355585 3.742966 2.501776 6.007074 6.648372 6.550437 5.899158 5.794240 4.885129 0.000000 7.660480 6.200811 7.791669 8.117167 13.340349 13.183616 12.671389 4.875677 4.102888 4.621802 2.178480 2.712486 3.430933 9.066584 5.131720 5.961519 1.103674 9.792409 9.558843 10.949696 10.741297 11.354909 2.495470 3.747396 4.880040 5.893479 5.793375 6.649569 6.555246 6.011478 1.791369 0.000000 7.273598 6.188228 7.418648 7.420349 13.408812 13.408218 12.790246 4.840884 4.336219 4.330895 2.167641 3.076170 3.068939 8.894222 5.526353 5.517965 1.108437 9.565316 9.564407 10.840891 10.840085 11.393054 3.181788 3.169340 5.455746 6.019758 6.359383 6.012085 6.351806 5.444356 1.779084 1.779299 0.000000 2.936752 3.721931 4.404122 2.657763 4.860114 5.790818 4.681991 4.837040 6.080407 5.104984 7.459580 7.261755 6.488202 2.174519 6.361784 4.276577 8.909498 1.094233 3.460381 2.190395 3.946643 3.432462 8.212451 6.972085 7.459465 5.990556 6.137344 3.610483 3.871949 5.093898 9.200153 9.611947 9.242490 0.000000 2.936774 3.721898 2.657759 4.404001 5.790809 4.860084 4.681976 4.834620 5.098866 6.079700 7.454739 6.481665 7.259396 2.174522 4.267635 6.364248 8.904106 3.460382 1.094237 3.946640 2.190394 3.432461 6.963872 8.211018 5.083519 3.600875 3.863679 5.993589 6.141499 7.462006 9.606850 9.190816 9.240841 4.345182 0.000000 5.025562 5.570928 6.211200 5.125021 2.420887 3.969570 2.689228 6.843804 7.973380 7.260034 9.572481 9.247097 8.655333 3.422162 7.980081 6.448759 11.051577 2.192037 3.945161 1.092751 3.457551 2.171352 10.131345 9.158874 9.042290 7.659573 7.457216 5.992208 5.746787 7.223953 11.312980 11.650666 11.510810 2.557700 5.039008 0.000000 5.025575 5.570911 5.125087 6.211056 3.969546 2.420852 2.689206 6.842101 7.253954 7.974475 9.568720 8.649005 9.246600 3.422165 6.438828 7.985288 11.047241 3.945166 2.192034 3.457551 1.092750 2.171352 9.150210 10.132383 7.211814 5.982145 5.736574 7.665295 7.464218 9.048246 11.645595 11.306309 11.509491 5.039010 2.557699 4.338088 0.000000 C15H15NO5S 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 0 0 306.22919999999976 AuxInfo=1/0/N:17,15,16,12,13,11,9,10,8,2;20,21,18,19,22,14,7,5,6,3,4,1/E:(2,3)(4,5)(7,8);(1,2)(3,4)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s2;s8;s8;;s9s11;s10s11;s1;s9;s10;s11;s14;s14;s18;s19;s7s20s21;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5870358 0.1066676 0.1039355 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= 13861 NPrTT= 70631 LenC2= 11360 LenP2D= 35123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.04977225327 -1407.26600437056 -0.216232117293 -1395.36005641846 11.905947952103 -1407.30131858468 -11.941262166221 -1407.41964187521 -0.118323290526 -1407.64532998129 -0.225688106083 -1407.70557283799 -0.060242856695 -1407.93688633005 -0.231313492065 -1407.94228905127 -0.005402721216 -1407.95829469739 -0.016005646120 -1407.95897941994 -0.000684722557 -1407.95924768721 -0.000268267264 -1407.95924510960 0.000002577603 -1407.95930892540 -0.000063815792 -1407.95932777379 -0.000018848394 -1407.95933950384 -0.000011730056 -1407.95934089366 -0.000001389820 -1407.95922384401 0.000117049656 -1407.95920421265 0.000019631356 -1407.95922583604 -0.000021623383 -1407.95922540491 0.000000431128 -1407.95922577499 -0.000000370081 -1407.95922592701 -0.000000152018 -1407.95922593471 -0.000000007701 -1407.95922593731 -0.000000002607 -1407.95922593771 -0.000000000392 -1407.95922593774 -0.000000000029 -1407.95922593778 -0.000000000045 -1407.95922593781 -0.000000000034 -1407.95922594 29 1.402180934550e+03 -7.024236543926e+03 2.353796298051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862157. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.88D+03 5.72D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.27D+03 7.57D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.59D+00 5.67D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.87D-03 8.07D-03. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.75D-07 1.19D-04. 21 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.40D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.00D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.523 0.155 220.921 31.485 -0.126 151.325 1084.724 1.565 609.780 321.144 0.228 537.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3391.300S 2018-04-16T00:12:25.000+02:00 -88.28502 -18.81671 -18.81670 -18.80050 -18.78673 -18.78673 -14.22727 -9.99939 -9.98730 -9.97462 -9.96271 -9.96267 -9.96225 -9.96224 -9.94716 -9.94110 -9.94108 -9.92210 -9.92208 -9.91262 -9.89922 -9.89921 -7.87752 -5.89798 -5.89605 -5.89299 -1.12639 -0.97818 -0.97147 -0.94341 -0.89159 -0.84433 -0.79844 -0.77107 -0.73378 -0.73036 -0.72032 -0.68814 -0.64953 -0.63256 -0.62688 -0.61157 -0.60606 -0.55753 -0.54030 -0.52819 -0.51711 -0.48481 -0.47899 -0.47646 -0.46636 -0.45928 -0.44455 -0.44351 -0.43019 -0.42947 -0.40575 -0.40355 -0.39898 -0.39467 -0.38526 -0.38032 -0.37721 -0.37494 -0.36959 -0.36802 -0.35948 -0.35820 -0.33797 -0.32954 -0.32363 -0.32101 -0.29519 -0.28656 -0.28324 -0.27799 -0.27222 -0.26533 -0.26328 -0.25789 -0.25375 -0.24204 -0.23547 -0.21566 -0.17011 -0.15455 -0.08800 -0.08529 -0.05143 -0.05079 -0.04135 -0.01409 0.00069 0.04016 0.05774 0.06720 0.07754 0.08295 0.08835 0.09519 0.09797 0.12067 0.12241 0.12725 0.13093 0.13700 0.14019 0.14339 0.14681 0.15401 0.15560 0.16100 0.16409 0.16663 0.17731 0.17977 0.19027 0.19525 0.19532 0.21000 0.21975 0.22551 0.23630 0.23916 0.24708 0.25183 0.25219 0.26788 0.27137 0.27566 0.28509 0.29525 0.29820 0.30214 0.30865 0.31748 0.32248 0.32630 0.33543 0.34007 0.35201 0.35861 0.36029 0.36386 0.36602 0.36974 0.37337 0.37528 0.37765 0.38386 0.39972 0.40200 0.40479 0.41951 0.42905 0.42991 0.44784 0.45404 0.45803 0.45845 0.46192 0.47266 0.49141 0.50974 0.52019 0.52492 0.54797 0.54973 0.57067 0.57307 0.58180 0.58510 0.61521 0.62046 0.62373 0.63587 0.64647 0.65715 0.65791 0.67161 0.68202 0.69096 0.70513 0.72133 0.74265 0.74324 0.75374 0.76168 0.77410 0.80048 0.80248 0.82081 0.83149 0.84926 0.86791 0.87037 0.87590 0.89165 0.90499 0.91606 0.93260 0.94999 0.98327 0.99739 1.00047 1.01070 1.01822 1.03854 1.05740 1.06192 1.07301 1.08102 1.09511 1.14352 1.14378 1.16007 1.17159 1.19797 1.21122 1.21793 1.26140 1.28531 1.30156 1.32220 1.34875 1.37866 1.38528 1.41743 1.50433 1.53241 1.72018 1.72801 5.07641 5.11167 5.11591 7.34995 22.22082 22.27880 22.48663 22.52220 22.52575 22.57062 22.57950 22.61007 22.62999 22.63544 22.65021 22.66051 22.69581 22.72783 22.77365 31.32505 41.38307 41.41928 41.43271 41.53606 41.53826 191.58627 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 36 37 S O O O O O N C C 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 0.940527 -0.338824 -0.513636 -0.513564 -0.196333 -0.196337 0.026898 -0.002085 0.391736 0.391360 0.487195 -0.575677 -0.573908 -0.102379 -0.806770 -0.806570 -0.809379 -0.190843 -0.190762 -0.330949 -0.330990 0.395514 0.247216 0.247158 0.218944 0.274026 0.242478 0.273913 0.242512 0.218900 0.232428 0.232348 0.247066 0.287219 0.287155 0.297209 0.297205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O N C C C C C C C C C C C C C C C 0.940527 -0.338824 -0.513636 -0.513564 -0.196333 -0.196337 0.026898 -0.002085 0.391736 0.391360 0.487195 -0.328461 -0.326750 -0.102379 -0.071323 -0.071246 -0.097537 0.096376 0.096393 -0.033740 -0.033786 0.395514 0.00000 -2.38359016e+00 -3.49131971e-03 -8.95204295e-01 4.56523058e+02 1.54687296e-01 2.20921440e+02 3.14851488e+01 -1.26358011e-01 1.51324972e+02 -26.1634 -11.9702 -3.4820 -0.0016 -0.0003 0.0008 5.1401 10.5496 20.1792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.0411 -10.5112 20.1059 22.3886 52.4186 65.1489 72.3680 90.5670 99.4511 112.0021 127.9705 140.9171 144.4147 169.2243 192.6778 216.5104 221.9022 225.0520 257.4795 270.9495 280.4559 334.2771 350.9687 353.3475 381.1370 407.9991 410.0166 453.6552 487.3643 489.3425 505.0521 505.1264 517.5015 560.8994 570.7825 582.6237 612.5671 661.5679 679.7174 733.2259 752.5472 782.2795 783.5862 800.2427 851.0647 866.6843 872.8197 895.2206 905.8150 931.5359 951.9811 990.7746 992.1067 999.2098 1010.8874 1015.1013 1039.2639 1043.1254 1044.4373 1048.9204 1052.5327 1085.6544 1103.4765 1161.1625 1170.4049 1216.1216 1223.9103 1253.8194 1281.0946 1309.6996 1362.1344 1368.8355 1393.2267 1394.1495 1400.9016 1403.0120 1408.3895 1420.1664 1425.4619 1450.9956 1457.9670 1458.2326 1466.6399 1471.0201 1483.9758 1490.7644 1532.3138 1580.9308 1604.5055 1609.6078 2973.1134 2985.2577 2985.6637 3055.6379 3066.1838 3066.4820 3092.0967 3097.5415 3097.8951 3125.4096 3129.5207 3163.3618 3163.6289 3188.0602 3190.1422 1.0577 4.2439 7.5175 4.9224 5.1189 7.3656 5.4366 8.0222 6.8811 7.6797 3.4703 1.0404 1.3658 2.8635 10.3238 2.9820 6.6063 8.7622 7.1657 2.5302 2.8197 5.8350 6.6013 12.6133 8.6381 6.2623 2.8712 7.4498 5.9741 3.9176 7.2851 5.1858 3.0901 4.1880 4.1864 2.9572 7.1014 5.0341 8.3962 4.2331 4.1780 6.8012 5.9500 15.8755 1.2413 1.5513 1.2639 1.2939 17.4624 2.5151 3.7080 1.3446 5.5467 1.3765 1.6890 1.5975 1.5993 1.6888 2.3378 1.5295 1.6099 3.9394 1.2771 2.1124 1.2348 8.1016 3.5339 1.4691 1.2455 5.8587 5.0831 6.5367 5.6843 1.2186 1.2859 1.2445 2.4300 6.9576 1.9844 2.1699 1.0600 1.0614 1.1533 1.0660 1.1560 1.3440 5.5139 6.2686 8.4225 5.5257 1.0406 1.0369 1.0369 1.0919 1.0969 1.0969 1.1003 1.1001 1.0999 1.0915 1.0924 1.0905 1.0908 1.0952 1.0965 0.0004 0.0003 0.0018 0.0015 0.0083 0.0184 0.0168 0.0388 0.0401 0.0568 0.0335 0.0122 0.0168 0.0483 0.2258 0.0824 0.1917 0.2615 0.2799 0.1094 0.1307 0.3842 0.4791 0.9279 0.7393 0.6142 0.2844 0.9033 0.8360 0.5527 1.0949 0.7796 0.4876 0.7763 0.8036 0.5914 1.5700 1.2981 2.2855 1.3408 1.3941 2.4522 2.1525 5.9899 0.5297 0.6865 0.5673 0.6109 8.4418 1.2859 1.9799 0.7776 3.2167 0.8097 1.0169 0.9699 1.0177 1.0827 1.5025 0.9915 1.0508 2.7356 0.9162 1.6781 0.9966 7.0595 3.1189 1.3607 1.2044 5.9210 5.5567 7.2162 6.5008 1.3955 1.4868 1.4433 2.8400 8.2678 2.3756 2.6917 1.3275 1.3298 1.4616 1.3590 1.4999 1.7599 7.6279 9.2310 12.7753 8.4349 5.4193 5.4445 5.4460 6.0066 6.0758 6.0772 6.1982 6.2187 6.2195 6.2819 6.3035 6.4293 6.4324 6.5583 6.5745 0.3589 0.2524 0.0837 0.0019 3.7222 0.0897 0.4265 1.6803 34.2533 6.4198 0.0006 2.0359 0.0017 11.6139 12.9432 0.0082 47.7150 0.9509 4.2066 1.4566 0.8968 2.7874 3.9538 37.5650 88.3568 34.6597 0.0022 17.7566 15.7891 0.0197 1.3144 72.8540 0.0315 0.8521 1.6676 7.0005 0.0102 20.9349 31.5055 8.9138 0.7761 34.5624 11.0940 88.4059 0.3480 37.6078 23.4530 0.0479 60.3249 2.7798 1.8385 8.1122 21.5788 0.0389 13.3071 0.6405 24.9111 0.0295 23.8612 0.0011 21.5988 4.9527 12.9530 25.0232 9.2700 413.5249 53.1870 0.0196 0.2398 117.4852 16.0239 58.6804 53.0480 28.7415 29.2475 16.5198 36.2981 41.4271 2.1944 11.4044 30.2395 2.4146 8.2245 15.0057 16.0051 39.2385 28.2704 62.5142 0.7316 225.4351 13.9388 24.6080 1.1855 25.2580 0.0722 14.3645 12.8217 24.8857 18.6219 20.6943 36.2364 0.1966 9.7871 2.6030 0.7756 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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