Gaussian 09 GINC-KIMIK2025 CBGUSER 000245743 EM64L-G09RevD.01 1-Feb-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 226.23219999999986 0 1 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17333.inp" -scrdir="/scratch/" chk=000245743.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 000245743 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 32 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 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R39 R40 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 8 9 6 7 8 4 5 18 19 6 20 21 7 22 23 24 25 26 27 28 29 10 11 13 15 14 16 13 14 17 30 31 32 33 34 35 36 37 38 39 40 1.8499 1.7545 1.5015 1.5002 1.4766 1.5335 1.5335 1.1056 1.106 1.5378 1.1093 1.1046 1.5376 1.1045 1.1094 1.1119 1.1108 1.1109 1.1134 1.1066 1.1075 1.4046 1.405 1.4028 1.4933 1.4029 1.4926 1.4021 1.4019 1.4949 1.0862 1.0863 1.0971 1.0992 1.1027 1.0996 1.0968 1.1028 1.0979 1.1007 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 6 6 7 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 1 1 1 2 2 28 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 13 13 13 9 9 16 16 9 9 9 14 14 14 14 14 17 17 13 13 17 17 13 13 13 14 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 2 28 29 10 11 4 24 25 4 24 25 5 26 27 5 26 27 1 28 29 1 28 29 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 15 13 15 14 16 14 16 12 30 12 30 32 33 34 32 33 34 12 31 12 31 35 36 37 35 36 37 10 30 10 30 11 31 11 31 38 39 40 38 39 40 -162.5954 -38.7802 78.6923 89.3129 -94.0867 -59.2828 -178.238 63.4801 175.1401 56.1849 -62.0971 59.2361 -63.6508 178.1768 -175.2561 61.857 -56.3154 -145.4358 95.0982 -29.341 88.9721 -30.4938 -154.933 -55.5095 65.233 -177.6091 -176.9987 -56.2562 60.9017 66.1406 -173.1169 -55.959 55.4482 177.5868 -65.2793 176.9273 -60.9341 56.1998 -66.2044 55.9342 173.068 57.203 175.225 -67.1497 -63.7405 54.2815 171.9068 179.8689 -62.1091 55.5162 -57.1113 67.3264 -175.0643 -179.8115 -55.3738 62.2355 63.8781 -171.6842 -54.0749 177.2171 -2.9893 0.6726 -179.5338 -177.1606 2.8922 -0.605 179.4478 -0.332 179.9932 179.8706 0.1958 172.8263 -66.416 52.4743 -7.3806 113.377 -127.7327 0.1962 179.9252 -179.8556 -0.1267 62.944 -176.0742 -55.5609 -117.003 3.9788 124.4921 -0.0671 179.6077 -179.2647 0.4101 0.1358 -179.5931 179.3335 -0.3954 -29.6373 89.9324 -150.5313 151.1657 -89.2647 30.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10287 LenP2D= 32204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00478 0.00569 0.00671 0.00793 0.00822 0.00840 0.00962 0.01081 0.01392 0.01524 0.01573 0.01636 0.01922 0.02045 0.02058 0.02058 0.02063 0.02074 0.02172 0.02563 0.03945 0.04237 0.04345 0.04410 0.04868 0.04989 0.05463 0.05775 0.05829 0.06473 0.06767 0.07145 0.07187 0.07210 0.07253 0.07293 0.07301 0.07803 0.07897 0.07969 0.08055 0.09359 0.09388 0.09445 0.09899 0.11885 0.12338 0.12698 0.14179 0.15173 0.15967 0.15986 0.15999 0.16000 0.16000 0.16002 0.16008 0.16031 0.16035 0.16094 0.16200 0.16403 0.17944 0.20092 0.21869 0.23398 0.23502 0.24384 0.24979 0.25001 0.25039 0.25540 0.27518 0.27635 0.28294 0.28443 0.28936 0.30766 0.31532 0.32356 0.32419 0.32513 0.32650 0.32725 0.32764 0.32848 0.32935 0.33036 0.33063 0.33133 0.33158 0.33180 0.33300 0.33379 0.33398 0.33468 0.33646 0.33686 0.33819 0.33907 0.33965 0.34033 0.34444 0.34843 0.35252 0.35778 0.41561 0.42346 0.44517 0.45223 0.45433 0.45906 0.50436 RFO step: Lambda=-1.36331073D-07. 1 2 3 0.00229660 0.00000242 0.00000000 0.00000171 0.00000110 0.00000110 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 R39 R40 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.92206 3.48496 2.80081 2.80062 2.65803 2.92664 2.92681 2.09018 2.09919 2.93267 2.09167 2.09281 2.93322 2.09295 2.09129 2.08756 2.09797 2.09791 2.08775 2.07887 2.07849 2.69695 2.69690 2.67809 2.86988 2.67764 2.86999 2.67455 2.67490 2.87091 2.07444 2.07440 2.08637 2.08963 2.08824 2.08967 2.08634 2.08773 2.08715 2.09342 2.08722 1.70143 1.98404 2.08408 2.08578 1.93115 1.92580 1.90711 1.92481 1.90892 1.86475 1.92462 1.91699 1.93044 1.90720 1.90641 1.87744 1.92674 1.92965 1.91626 1.90583 1.90491 1.87967 1.96412 1.89387 1.88464 1.93515 1.90375 1.87980 1.96491 1.88370 1.89398 1.90466 1.93428 1.87976 2.01448 1.77143 1.78220 1.96998 1.96328 1.94644 2.08916 2.09115 2.10288 2.07228 2.12366 2.08719 2.07248 2.12317 2.08750 2.06106 2.11127 2.11064 2.12885 2.07282 2.08151 2.12878 2.07271 2.08169 1.93477 1.95083 1.93751 1.89168 1.89606 1.85002 1.94981 1.93497 1.93829 1.88921 1.85111 1.89751 1.94699 1.93827 1.94675 1.87127 1.88578 1.87118 -3.00761 -0.87136 1.14012 1.57582 -1.56828 -0.93705 -3.08517 1.16511 1.67793 -0.47018 -2.50309 0.93323 -1.16991 3.08086 -1.68119 2.49884 0.46643 -1.30645 2.95036 0.72909 1.27784 -0.74852 -2.96980 -0.95909 1.14379 -3.06969 -3.09413 -0.99125 1.07845 1.14371 -3.03660 -0.96690 0.95616 3.06692 -1.14475 3.09178 -1.08064 0.99087 -1.14556 0.96521 3.03672 0.94336 3.06820 -1.14777 -1.16539 0.95945 3.02667 3.06826 -1.09008 0.97714 -0.93660 1.15446 -3.06151 -3.06150 -0.97044 1.09677 1.17111 -3.02102 -0.95381 -3.13544 0.01758 0.00868 -3.12148 3.13590 -0.01451 -0.00822 3.12455 -0.00681 3.13917 3.12360 -0.01360 -3.12723 -1.01470 1.04691 0.02589 2.13842 -2.08316 0.00586 -3.13914 -3.12710 0.01108 1.04762 -3.12675 -1.01521 -2.10286 0.00595 2.11749 0.00441 3.14159 -3.11488 0.02230 -0.00392 3.14110 3.11537 -0.02279 -0.51955 1.56684 -2.63022 2.64498 -1.55181 0.53431 -0.00003 0.00000 -0.00006 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00003 0.00000 0.00002 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00017 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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0.00013 -0.00022 -0.00025 0.00007 -0.00027 -0.00031 0.00001 -0.00033 -0.00036 -0.00032 -0.00026 -0.00014 -0.00008 0.00017 0.00012 0.00000 -0.00006 0.00015 0.00013 0.00009 0.00007 -0.00031 -0.00035 -0.00040 -0.00024 -0.00029 -0.00034 0.00014 0.00002 0.00020 0.00008 -0.00062 -0.00055 -0.00061 -0.00067 -0.00061 -0.00067 -0.00002 0.00000 0.00002 0.00005 -0.00013 -0.00001 -0.00017 -0.00005 0.00041 0.00041 0.00042 0.00046 0.00045 0.00046 -0.00078 -0.00004 -0.00008 0.00022 0.00026 0.00000 0.00002 0.00005 -0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00014 0.00004 -0.00003 0.00008 -0.00002 0.00009 0.00006 0.00004 0.00005 0.00004 0.00004 0.00002 0.00004 0.00000 0.00000 0.00004 0.00004 0.00002 0.00003 0.00003 0.00032 -0.00018 -0.00012 -0.00032 -0.00002 -0.00014 0.00013 0.00004 0.00003 -0.00002 0.00012 -0.00012 0.00004 0.00002 -0.00006 -0.00001 -0.00006 0.00009 -0.00006 0.00012 -0.00016 0.00007 -0.00003 -0.00004 -0.00020 0.00011 0.00006 0.00010 0.00009 -0.00018 0.00007 -0.00013 0.00021 -0.00007 0.00020 0.00052 0.00009 -0.00054 -0.00007 -0.00008 -0.00001 0.00008 -0.00007 0.00001 -0.00006 0.00006 0.00005 -0.00013 0.00008 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00006 -0.00010 0.00004 0.00009 0.00011 -0.00006 0.00010 -0.00006 -0.00012 0.00006 0.00002 0.00000 -0.00007 0.00005 -0.00005 0.00001 0.00006 0.00001 -0.00247 -0.00267 -0.00256 0.00066 0.00056 -0.00012 -0.00020 -0.00019 -0.00137 -0.00146 -0.00145 0.00016 0.00040 0.00054 0.00135 0.00159 0.00173 0.00225 0.00183 0.00246 0.00097 0.00055 0.00117 0.00004 0.00007 0.00001 0.00011 0.00013 0.00007 0.00014 0.00017 0.00011 -0.00016 0.00001 0.00011 -0.00033 -0.00016 -0.00006 -0.00032 -0.00015 -0.00005 0.00014 0.00014 0.00037 0.00020 0.00021 0.00043 0.00023 0.00024 0.00046 -0.00004 -0.00030 -0.00035 -0.00019 -0.00045 -0.00050 -0.00025 -0.00051 -0.00056 -0.00015 -0.00014 -0.00005 -0.00004 0.00004 -0.00014 -0.00006 -0.00024 0.00011 0.00008 0.00010 0.00007 -0.00048 -0.00047 -0.00060 -0.00047 -0.00047 -0.00059 0.00012 0.00003 0.00030 0.00021 -0.00081 -0.00070 -0.00082 -0.00099 -0.00088 -0.00100 -0.00005 -0.00002 -0.00003 0.00000 -0.00007 0.00002 -0.00008 0.00000 0.00055 0.00055 0.00056 0.00057 0.00057 0.00058 3.92128 3.48492 2.80072 2.80085 2.65829 2.92664 2.92683 2.09023 2.09917 2.93262 2.09170 2.09282 2.93325 2.09294 2.09129 2.08754 2.09799 2.09793 2.08776 2.07890 2.07853 2.69709 2.69694 2.67806 2.86997 2.67762 2.87009 2.67461 2.67495 2.87096 2.07448 2.07444 2.08639 2.08967 2.08824 2.08967 2.08637 2.08777 2.08718 2.09345 2.08725 1.70175 1.98386 2.08396 2.08546 1.93113 1.92566 1.90724 1.92484 1.90895 1.86472 1.92475 1.91687 1.93048 1.90722 1.90635 1.87743 1.92668 1.92974 1.91620 1.90596 1.90475 1.87974 1.96409 1.89383 1.88444 1.93525 1.90381 1.87990 1.96500 1.88352 1.89405 1.90452 1.93449 1.87969 2.01468 1.77194 1.78229 1.96944 1.96321 1.94636 2.08914 2.09123 2.10281 2.07229 2.12359 2.08724 2.07253 2.12304 2.08758 2.06101 2.11129 2.11066 2.12889 2.07279 2.08150 2.12880 2.07268 2.08170 1.93471 1.95073 1.93754 1.89176 1.89617 1.84995 1.94991 1.93491 1.93817 1.88927 1.85113 1.89751 1.94692 1.93832 1.94670 1.87128 1.88584 1.87120 -3.01008 -0.87403 1.13756 1.57649 -1.56772 -0.93717 -3.08537 1.16492 1.67656 -0.47164 -2.50454 0.93340 -1.16952 3.08139 -1.67984 2.50043 0.46816 -1.30421 2.95220 0.73154 1.27881 -0.74797 -2.96863 -0.95905 1.14386 -3.06969 -3.09402 -0.99112 1.07852 1.14385 -3.03643 -0.96679 0.95600 3.06694 -1.14464 3.09145 -1.08080 0.99081 -1.14588 0.96506 3.03667 0.94349 3.06834 -1.14740 -1.16519 0.95966 3.02710 3.06850 -1.08984 0.97760 -0.93664 1.15416 -3.06186 -3.06169 -0.97090 1.09627 1.17085 -3.02153 -0.95437 -3.13559 0.01744 0.00863 -3.12152 3.13595 -0.01464 -0.00828 3.12431 -0.00671 3.13925 3.12369 -0.01353 -3.12770 -1.01517 1.04632 0.02542 2.13795 -2.08375 0.00598 -3.13911 -3.12680 0.01129 1.04681 -3.12745 -1.01603 -2.10385 0.00507 2.11649 0.00436 3.14156 -3.11491 0.02230 -0.00399 3.14112 3.11529 -0.02278 -0.51900 1.56739 -2.62966 2.64555 -1.55124 0.53490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000017 0.007856 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.521269e-07 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 R39 R40 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 8 9 6 7 8 4 5 18 19 6 20 21 7 22 23 24 25 26 27 28 29 10 11 13 15 14 16 13 14 17 30 31 32 33 34 35 36 37 38 39 40 2.0755 1.8442 1.4821 1.482 1.4066 1.5487 1.5488 1.1061 1.1108 1.5519 1.1069 1.1075 1.5522 1.1075 1.1067 1.1047 1.1102 1.1102 1.1048 1.1001 1.0999 1.4272 1.4271 1.4172 1.5187 1.4169 1.5187 1.4153 1.4155 1.5192 1.0977 1.0977 1.1041 1.1058 1.105 1.1058 1.104 1.1048 1.1045 1.1078 1.1045 -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 = 0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 6 6 7 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 1 1 1 2 2 28 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 9 7 8 8 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 2 28 29 28 29 29 10 11 11 13 15 15 14 16 16 14 17 17 12 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 97.4847 113.6773 119.4093 119.5062 110.6468 110.3402 109.2695 110.2833 109.3733 106.8421 110.2728 109.8357 110.606 109.2745 109.229 107.5694 110.3943 110.5606 109.7935 109.1962 109.1432 107.6973 112.5359 108.5109 107.982 110.8758 109.0768 107.7047 112.5809 107.9282 108.5172 109.1288 110.8263 107.7023 115.4213 101.4953 102.1124 112.8715 112.4876 111.5229 119.6998 119.8139 120.4862 118.7332 121.6765 119.5871 118.7445 121.6486 119.605 118.0898 120.967 120.9306 121.9742 118.7637 119.2617 121.97 118.7574 119.2723 110.8544 111.7744 111.0109 108.3852 108.6364 105.9982 111.7159 110.8655 111.0556 108.2438 106.0608 108.7192 111.5546 111.0548 111.5405 107.2157 108.0472 107.211 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 9 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 13 13 13 9 9 16 16 9 9 9 14 14 14 14 14 17 17 13 13 17 17 13 13 13 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 2 28 29 10 11 4 24 25 4 24 25 5 26 27 5 26 27 1 28 29 1 28 29 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 15 13 15 14 16 14 16 12 30 12 30 32 33 34 32 33 34 12 31 12 31 35 36 37 35 36 37 10 30 10 30 11 31 11 31 38 39 40 38 39 -172.3233 -49.9251 65.3238 90.2881 -89.8559 -53.689 -176.767 66.7558 96.1385 -26.9395 -143.4167 53.4704 -67.0311 176.52 -96.3253 143.1733 26.7244 -74.8543 169.0434 41.7736 73.215 -42.8872 -170.157 -54.9517 65.5343 -175.8805 -177.2805 -56.7945 61.7907 65.5297 -173.9843 -55.3991 54.7838 175.7218 -65.5895 177.1459 -61.9161 56.7726 -65.6357 55.3024 173.991 54.0503 175.7949 -65.7622 -66.7721 54.9725 173.4154 175.7985 -62.4569 55.986 -53.663 66.1458 -175.4118 -175.4111 -55.6023 62.8401 67.0995 -173.0917 -54.6492 -179.6475 1.0073 0.4975 -178.8477 179.6739 -0.8311 -0.4712 179.0237 -0.3904 179.8614 178.9688 -0.7794 -179.1768 -58.138 59.9836 1.4834 122.5222 -119.3562 0.336 -179.8597 -179.1695 0.6348 60.0241 -179.1496 -58.1675 -120.4851 0.3411 121.3232 0.2526 179.9996 -178.4694 1.2777 -0.2247 179.9719 178.4977 -1.3057 -29.7682 89.7734 -150.7005 151.5463 -88.9121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 226.23219999999986 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606316 0.000000 5.400940 2.931907 0.000000 4.955638 2.484719 1.533537 0.000000 4.503572 2.484352 1.533487 2.509211 0.000000 3.907589 1.501517 2.533473 1.537810 2.931822 0.000000 3.321153 1.500229 2.533728 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74102 1.22737 0.97771 1.00709 1.06848 0.87487 1.79031 1.81267 1.79452 0.21193 0.20839 0.21199 0.60059 0.88629 0.64517 0.24998 0.88758 0.52089 1.15950 0.83076 0.83779 0.76777 0.88326 0.94128 1.15791 0.04902 0.07816 0.36916 1.17428 0.81428 0.72458 0.60528 0.89610 0.86504 0.90339 0.17397 0.07030 0.17249 1.17428 0.81423 0.72441 0.61785 0.87006 0.87883 0.91656 0.09080 0.11846 0.18517 1.17427 0.81423 0.72410 0.62006 0.85475 0.91147 0.90004 0.04714 0.17540 0.17301 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0.51095 0.27998 0.51506 0.29038 0.51500 0.29023 0.51075 0.27786 0.51480 0.27155 0.51493 0.30411 0.51455 0.30440 0.51227 0.25107 0.51155 0.23594 0.51284 0.22420 0.52172 0.23026 0.52167 0.23031 0.51559 0.25867 0.51235 0.25247 0.50650 0.24303 0.51152 0.25715 0.51577 0.26063 0.50658 0.24097 0.51333 0.26177 0.50973 0.25439 0.51323 0.26166 -0.2428 0.5128 -2.1965 2.2686 -99.9701 -105.3780 -114.9102 -0.8411 1.4562 1.8400 6.7826 1.3748 -8.1575 -0.8411 1.4562 1.8400 40.6799 12.7057 -10.2059 19.1351 4.6868 -16.8255 1.8729 5.5639 -5.4857 -4.0500 -6919.6349 -1223.9971 -410.9114 56.6318 -64.7422 55.9473 -15.3059 -9.6285 -21.1776 -1363.2992 -1294.8040 -280.3620 3.1472 -5.8604 18.0561 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 0 0 0 226.23219999999986 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965185 0.000000 4.273092 2.950719 0.000000 3.688410 2.523525 1.548709 0.000000 3.675914 2.524349 1.548801 2.547319 0.000000 3.615041 1.482122 2.544099 1.551903 2.954119 0.000000 3.598101 1.482026 2.546290 2.955102 1.552192 2.481388 0.000000 2.075465 1.406570 4.025768 3.404590 3.408305 2.494493 2.495640 0.000000 1.844160 4.252588 6.072020 5.440302 5.322208 5.087263 4.959120 2.950531 0.000000 2.836497 4.959685 6.791443 6.423014 5.767721 6.044734 5.357494 3.709233 1.427163 0.000000 2.838082 5.040806 6.971512 6.076110 6.438393 5.636220 6.010516 3.705437 1.427141 2.477932 0.000000 4.697346 6.769578 8.890863 8.229918 8.038802 7.686096 7.481457 5.374338 2.853190 2.477046 2.476951 0.000000 4.150294 6.186569 8.185174 7.749219 7.160755 7.270916 6.652229 4.865371 2.447409 1.417184 2.832528 1.415311 0.000000 4.151213 6.250548 8.332053 7.470002 7.700334 6.942018 7.178127 4.862644 2.447328 2.832644 1.416945 1.415497 2.427618 0.000000 3.153677 4.885608 6.384095 6.370871 5.131152 6.117289 4.846093 3.922522 2.572834 1.518677 3.880204 3.855129 2.537737 4.350915 0.000000 3.155977 5.052460 6.773795 5.618486 6.580938 5.242774 6.234744 3.912399 2.572516 3.880060 1.518734 3.855333 4.350900 2.537815 5.145000 0.000000 6.216363 8.209118 10.402180 9.733456 9.521361 9.139646 8.914366 6.811169 4.372216 3.867915 3.867495 1.519223 2.554185 2.553887 5.088507 5.088332 0.000000 4.735305 3.961588 1.106076 2.193799 2.193152 3.509464 3.510650 4.892002 6.569469 7.281517 7.477181 9.414668 8.691648 8.852716 6.822816 7.248122 10.931328 0.000000 5.222368 3.347828 1.110844 2.183566 2.184994 2.823385 2.828373 4.625919 6.969684 7.658900 7.845695 9.742133 9.032868 9.188512 7.214377 7.618064 11.239637 1.780270 0.000000 2.952289 2.830946 2.187920 1.106865 2.835072 2.183481 3.375830 3.270379 4.723492 5.778435 5.326005 7.533296 7.095826 6.739921 5.830425 4.853110 9.040909 2.511438 3.098938 0.000000 4.620309 3.463581 2.198237 1.107469 3.513590 2.183339 3.950592 4.348949 6.330566 7.404196 6.812841 9.080124 8.699456 8.212312 7.434238 6.147585 10.569425 2.555353 2.500589 1.786530 0.000000 4.604394 3.463727 2.197795 3.513189 1.107543 3.947829 2.183221 4.353792 6.157330 6.414882 7.361950 8.782998 7.788832 8.570124 5.554395 7.610788 10.234168 2.554753 2.501033 3.855956 4.364329 0.000000 2.936782 2.832541 2.187307 2.834846 1.106661 3.376898 2.181881 3.275536 4.581107 5.001457 5.756509 7.314533 6.415109 7.007814 4.362669 5.990750 8.801710 2.509758 3.099407 2.674211 3.855137 1.787885 0.000000 3.653858 2.111078 3.511126 2.202396 3.947846 1.104688 3.416690 2.584258 4.905297 6.021715 5.176629 7.349343 7.136450 6.454314 6.363617 4.562905 8.760317 4.363246 3.842991 2.501881 2.549133 4.988421 4.187289 0.000000 4.677330 2.108362 2.822962 2.183385 3.372662 1.110200 2.771732 3.320003 6.095380 6.979420 6.636186 8.611030 8.180503 7.895774 6.972425 6.235118 10.034132 3.835047 2.648113 3.093471 2.482526 4.179797 4.063083 1.788525 0.000000 4.663426 2.107556 2.829586 3.378515 2.184290 2.773177 1.110166 3.319198 5.982291 6.362225 6.970294 8.417676 7.606539 8.111914 5.830363 7.126835 9.816801 3.840841 2.658752 4.066393 4.189121 2.480663 3.092517 3.762216 2.600968 0.000000 3.622219 2.111150 3.512268 3.946745 2.202098 3.416752 1.104789 2.585359 4.674646 4.788831 5.845858 6.979786 6.023209 6.876982 4.100069 6.334459 8.355294 4.362687 3.848835 4.182590 4.989172 2.550770 2.497283 4.212779 3.762711 1.788551 0.000000 2.535306 2.095577 4.725162 4.357836 3.796943 3.439115 2.711019 1.100089 2.897109 3.236033 3.810887 4.979818 4.307065 4.745653 3.298226 4.389421 6.349672 5.591207 5.275139 4.244481 5.352109 4.561425 3.636294 3.615645 4.114131 3.494988 2.338568 0.000000 2.544663 2.090852 4.711089 3.775741 4.352871 2.696471 3.437813 1.099892 3.056540 4.029218 3.369896 5.210861 4.992056 4.488078 4.592167 3.307012 6.589193 5.575982 5.261556 3.612838 4.537014 5.349784 4.241028 2.320870 3.487175 4.112159 3.620134 1.818729 0.000000 5.006833 6.895277 8.853571 8.560740 7.703655 8.082466 7.188605 5.640900 3.438807 2.170408 3.930269 2.174168 1.097748 3.424076 2.719020 5.448626 2.755395 9.349133 9.675490 7.946348 9.554672 8.211398 6.965986 8.035713 8.948158 8.107169 6.432133 4.940593 5.872058 0.000000 5.008106 6.997254 9.094686 8.105460 8.582352 7.548417 8.040835 5.636445 3.438640 3.930361 2.170106 2.174432 3.424096 1.097725 5.448614 2.719062 2.755007 9.615002 9.933459 7.372466 8.751207 9.499371 7.919858 6.929732 8.479057 8.938722 7.812046 5.611902 5.094102 4.333194 0.000000 4.254174 5.827184 7.345588 7.421296 6.009563 7.125557 5.679054 4.885444 3.482422 2.172354 4.650272 4.034039 2.619305 4.839770 1.104059 6.026668 5.012530 7.776432 8.131791 6.914643 8.497040 6.303098 5.283654 7.390442 7.928564 6.590097 4.811295 4.125556 5.532321 2.330827 5.915745 0.000000 3.030490 4.073153 5.701075 5.785427 4.365727 5.412004 3.900747 3.273063 2.895898 2.185187 4.250677 4.530791 3.292961 4.885405 1.105784 5.367931 5.804057 6.253639 6.429581 5.414999 6.878245 4.756742 3.768396 5.770728 6.167414 4.824117 3.064519 2.528755 4.087656 3.511862 5.964758 1.792157 0.000000 3.064378 5.077586 6.061397 6.152923 4.855915 6.174121 4.915822 4.267574 2.895580 2.175073 4.235287 4.497647 3.265829 4.858240 1.105049 5.352339 5.755233 6.332014 6.971575 5.523314 7.194348 5.226181 3.939956 6.491263 7.076120 5.953267 4.291083 3.865899 5.012805 3.482942 5.934890 1.794389 1.765630 0.000000 3.060420 4.298899 6.181964 4.935611 6.090700 4.373219 5.611618 3.275798 2.906720 4.256814 2.184526 4.520526 4.882623 3.280712 5.380294 1.105807 5.788538 6.766604 6.925332 4.327342 5.422817 7.157992 5.666259 3.595263 5.299030 6.404839 5.822640 3.900167 2.483638 5.961808 3.492846 6.317740 5.375879 5.649003 0.000000 4.256638 6.026343 7.798977 6.571582 7.661880 6.144439 7.267154 4.888369 3.482314 4.650314 2.172532 4.034472 4.839922 2.619644 6.026652 1.104043 5.012239 8.271349 8.613151 5.829385 7.007063 8.700776 7.091227 5.355743 7.082391 8.118979 7.363618 5.319553 4.158948 5.915885 2.331187 6.822563 6.313090 6.287322 1.790566 0.000000 3.039566 5.210417 6.450647 5.304763 6.383870 5.239850 6.300142 4.227499 2.883945 4.228644 2.175482 4.507853 4.860700 3.277652 5.340117 1.104779 5.770203 6.771568 7.368237 4.403351 5.767253 7.408788 5.713031 4.629710 6.288167 7.235859 6.494284 4.835495 3.793241 5.937625 3.501333 6.282927 5.612660 5.318151 1.766158 1.795088 0.000000 6.707906 8.504096 10.774662 10.219124 9.773570 9.560190 9.090150 7.138238 4.893120 4.120418 4.628286 2.181928 2.720915 3.429105 5.113036 5.947294 1.104474 11.341894 11.569392 9.592234 11.112680 10.404326 9.092856 9.263141 10.401580 9.947254 8.420194 6.523006 7.008067 2.511706 3.752739 4.822671 5.784525 5.883881 6.548368 5.960270 6.658537 0.000000 6.680861 8.932233 10.928356 10.274621 10.066077 9.817503 9.599638 7.541262 4.868863 4.362101 4.357367 2.178186 3.087079 3.080626 5.520995 5.514475 1.107790 11.366563 11.825504 9.498818 11.094844 10.763677 9.262464 9.444961 10.765070 10.554830 9.054753 7.138267 7.359122 3.193908 3.183028 5.405335 6.370982 6.025722 6.352654 5.390259 6.038971 1.780819 0.000000 6.707909 8.534177 10.855566 10.062980 10.069222 9.374643 9.376315 7.132630 4.892710 4.626489 4.121713 2.181780 3.426548 2.723498 5.944531 5.115679 1.104512 11.432731 11.656752 9.400603 10.834510 10.845382 9.408742 8.883010 10.233619 10.232383 8.884719 6.738335 6.747387 3.748783 2.517098 5.954105 6.559279 6.645790 5.764080 4.829798 5.904998 1.787641 1.780795 0.000000 0.9498610 0.2032956 0.1837131 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= 216 216 216 216 217 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10375 LenP2D= 32507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1036.85072625100 -1036.96781395428 -0.117087703276 -1037.21172133779 -0.243907383510 -1037.20930839268 0.002412945110 -1037.21945051309 -0.010142120410 -1037.22103825427 -0.001587741184 -1037.22106567178 -0.000027417510 -1037.22107207264 -0.000006400860 -1037.22117168197 -0.000099609322 -1037.22117209430 -0.000000412334 -1037.22117207393 0.000000020369 -1037.22117213764 -0.000000063706 -1037.22117213979 -0.000000002147 -1037.22117213999 -0.000000000203 -1037.22117214004 -0.000000000049 -1037.22117214004 -0.000000000003 -1037.22117214 16 1.033415811727e+03 -5.101283178279e+03 1.695092332901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.55222680e-02 2.01735874e-01 -8.64181739e-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 38 39 40 16 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 1 1 1 1 1 1 1 1 -0.021931481 -0.005412576 0.030586799 -0.003446332 0.002684983 -0.026092832 -0.006026790 0.001313955 0.001651959 -0.002751625 -0.005878623 -0.000331686 0.000509292 0.004606322 0.004426962 0.000735635 -0.005920018 0.011147638 0.003255918 -0.003998267 0.014542390 -0.012123223 -0.005277675 -0.001450399 0.019515101 0.002513529 -0.004459251 0.005698310 0.009685219 -0.001711160 0.009002235 -0.006548177 -0.002162307 0.007362747 0.001516746 -0.004670292 -0.000963027 -0.003305287 0.000094626 -0.002270697 0.002304182 0.000439346 -0.007516960 0.009875451 0.006699679 -0.005365803 -0.012497652 0.005769967 0.011094419 0.001672764 -0.002604812 -0.000960003 -0.000010235 0.000519403 0.001345761 0.000571193 -0.002534435 0.001826938 0.001062507 -0.000910913 -0.000661441 -0.000938616 -0.002158437 0.000348453 0.002267259 -0.000918544 0.001175499 -0.000727843 -0.001792135 0.000224766 0.003465205 -0.000255132 0.000436286 0.003340221 -0.004057817 -0.000089734 -0.000541444 -0.006016613 -0.001643401 -0.003293743 -0.003327656 -0.000299499 0.003930155 -0.000967429 -0.005017418 0.001961321 0.000865520 0.002269794 0.006437247 -0.001159718 0.004000553 -0.005371692 -0.001462643 0.004639903 0.002603878 -0.002177079 -0.004848306 0.000499555 -0.002477098 -0.001986079 -0.000755374 0.000526196 -0.003967511 -0.001480832 -0.002055477 0.005313271 -0.001019111 -0.002193624 -0.001962435 -0.000139648 0.000690854 -0.000154541 0.004241869 -0.001450775 0.004136093 0.000549508 0.003076089 0.001095332 -0.003986258 -0.001639162 0.030586799 0.006211435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.24162231999 -1037.24164269207 -0.000020372082 -1037.24164247525 0.000000216820 -1037.24164280732 -0.000000332071 -1037.24164281279 -0.000000005468 -1037.24164281614 -0.000000003343 -1037.24164281626 -0.000000000128 -1037.24164281627 -0.000000000004 -1037.24164281629 -0.000000000022 -1037.24164282 9 1.032652386363e+03 -5.099658250455e+03 1.694803697793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 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 -88.042455 -14.010998 -9.946299 -9.926957 -9.926659 -9.911810 -9.905574 -9.905396 -9.903793 -9.892914 -9.890815 -9.889755 -9.887275 -9.887189 -9.885191 -9.879651 -9.879212 -7.643388 -5.666385 -5.662305 -5.652769 -0.860295 -0.773577 -0.722439 -0.705378 -0.697144 -0.685081 -0.655323 -0.622977 -0.621918 -0.601198 -0.572038 -0.567483 -0.541321 -0.506488 -0.496943 -0.491620 -0.441383 -0.432800 -0.419794 -0.415443 -0.402194 -0.393440 -0.375193 -0.372173 -0.370587 -0.359189 -0.356942 -0.351750 -0.348836 -0.347649 -0.344584 -0.339744 -0.334673 -0.332207 -0.310425 -0.308484 -0.303876 -0.290426 -0.286132 -0.284734 -0.278644 -0.278498 -0.255713 -0.206800 -0.201602 -0.169853 -0.165299 -0.035972 -0.020329 0.014396 0.044077 0.071789 0.090481 0.094427 0.099557 0.102410 0.103233 0.106751 0.114245 0.116859 0.118233 0.120641 0.136668 0.141102 0.150128 0.151454 0.161948 0.165391 0.171200 0.172536 0.174138 0.174969 0.179437 0.181277 0.182739 0.188163 0.198871 0.200050 0.203120 0.206818 0.210472 0.214952 0.222221 0.237908 0.239570 0.247260 0.259215 0.262485 0.272942 0.275753 0.277804 0.285371 0.287460 0.297663 0.300131 0.304517 0.306391 0.316123 0.323739 0.340957 0.341288 0.342505 0.352366 0.355360 0.373614 0.380754 0.390215 0.396221 0.401213 0.408395 0.416813 0.419334 0.426435 0.431018 0.435421 0.440513 0.451577 0.452968 0.464144 0.468925 0.476887 0.479076 0.483064 0.496457 0.506132 0.515841 0.552244 0.575409 0.584470 0.597580 0.633115 0.654791 0.664061 0.675949 0.718975 0.725057 0.764158 0.781213 0.783620 0.805142 0.814636 0.828994 0.840596 0.866504 0.885959 0.897964 0.916448 0.920926 0.931142 0.955187 0.964772 0.977192 1.006513 1.010659 1.018766 1.047813 1.056387 1.072554 1.086614 1.092386 1.105243 1.117040 1.119491 1.131230 1.136030 1.137420 1.153231 1.174545 1.178043 1.184683 1.203500 1.216386 1.233791 1.268592 1.293446 1.315187 1.334346 1.342250 1.362278 1.426080 1.441459 1.475497 5.209148 5.290407 5.338364 7.544288 22.325054 22.459847 22.543020 22.562040 22.577030 22.606002 22.616196 22.639013 22.653522 22.661045 22.662714 22.668393 22.716119 22.717540 22.829291 31.499382 191.798222 121.096078 22.048289 15.958962 15.958693 15.958751 15.955029 15.955586 15.955775 15.956147 15.958698 15.957866 15.957859 15.953855 15.954085 15.956111 15.955820 15.955841 18.392937 17.453371 17.460144 17.472101 1.776334 1.486184 1.421776 1.560699 1.492193 1.437033 1.667701 1.443267 1.543903 1.497626 1.781575 1.416973 1.581302 1.447034 1.203273 1.531032 1.137439 1.105423 1.168569 1.232367 1.060581 1.162756 1.072793 1.189193 1.143883 1.021636 1.076770 1.198283 1.115115 1.180159 1.153008 1.133042 1.308070 1.258221 1.218760 1.360686 1.141123 1.241749 1.434498 1.200880 1.309763 1.269283 1.687307 1.349501 1.173964 1.868299 1.793173 1.538926 1.409074 1.881808 2.069594 1.066691 1.500651 1.121559 1.007953 1.124490 1.163391 1.316247 1.138469 1.272061 1.184180 1.240759 1.235715 1.172247 1.244991 1.227979 0.968860 1.106737 1.152798 1.034339 1.176174 1.111852 1.240227 1.138096 1.297916 1.282718 1.279942 1.195628 1.187070 1.111210 1.127561 1.239803 1.251687 1.156223 1.233060 1.241993 1.389910 1.524531 1.294924 1.285213 1.086944 1.425365 1.251013 1.251859 1.765545 1.520113 1.417836 1.442821 1.537990 1.971071 1.733477 1.453291 1.626229 1.994732 1.819358 2.028525 2.320777 2.276985 2.014243 1.752191 1.482386 2.014998 2.518683 1.858897 2.365304 1.805751 2.120306 1.852267 2.593915 2.223154 2.010596 2.107916 1.930996 2.222789 1.612758 2.103155 1.888649 1.846406 2.678529 2.912031 2.352410 3.319956 2.062458 1.791937 2.469832 2.331652 2.506742 2.435671 2.281600 2.457559 2.333385 2.361190 2.850721 2.722412 2.768429 3.070810 2.971480 2.896291 3.060143 3.008063 2.995712 2.929629 3.067437 3.005448 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22733 0.97831 1.00759 1.06193 0.88508 1.78923 1.81142 1.79414 0.21268 0.20920 0.21283 0.57683 0.86145 0.62694 0.37570 0.94568 0.61578 1.15922 0.83116 0.82467 0.65961 0.92945 0.92804 1.20667 0.00517 0.05339 0.41889 1.17431 0.81429 0.72363 0.62203 0.88111 0.85195 0.91888 0.14079 0.05345 0.21544 1.17429 0.81427 0.72391 0.62063 0.90528 0.88361 0.87014 0.15964 0.12886 0.10400 1.17429 0.81427 0.72382 0.62027 0.89954 0.88897 0.87092 0.14873 0.13717 0.10847 1.17434 0.81423 0.73364 0.62749 0.89046 0.83271 0.90326 0.15147 0.12144 0.13478 1.17435 0.81423 0.73365 0.62766 0.91460 0.81222 0.89916 0.16566 0.10551 0.13331 1.17450 0.81414 0.73608 0.73292 0.81913 0.97437 0.77062 0.06820 0.28417 0.19426 1.17441 0.81381 0.73047 0.69261 0.82790 0.92042 0.81872 0.10467 0.22249 0.25614 1.17444 0.81391 0.75898 0.38064 0.90911 0.90009 0.75591 -0.23805 -0.17000 0.19022 1.17444 0.81391 0.75936 0.37753 0.90969 0.89982 0.75546 -0.26049 -0.14032 0.18301 1.17442 0.81403 0.75902 0.37276 0.89409 0.92071 0.75749 -0.11818 -0.25426 0.18859 1.17437 0.81397 0.74806 0.57030 0.90756 0.92316 0.78955 0.18405 0.24382 0.26584 1.17437 0.81397 0.74808 0.57049 0.90872 0.92129 0.79034 0.19045 0.23290 0.26839 1.17420 0.81427 0.72376 0.71951 0.92231 0.87969 0.92525 0.22937 0.18702 0.24153 1.17420 0.81428 0.72376 0.71904 0.92636 0.87397 0.92733 0.23798 0.17683 0.24221 1.17420 0.81432 0.72347 0.72956 0.87584 0.93294 0.92131 0.15856 0.25297 0.23327 0.51512 0.26281 0.51288 0.30447 0.51114 0.25604 0.51324 0.28923 0.51329 0.29032 0.51033 0.25421 0.51589 0.27470 0.51406 0.27642 0.51411 0.27591 0.51578 0.27694 0.51301 0.22176 0.51380 0.22724 0.51717 0.24819 0.51716 0.24824 0.51309 0.27087 0.50905 0.26560 0.50634 0.24515 0.50932 0.26520 0.51307 0.27088 0.50628 0.24452 0.51053 0.26709 0.50715 0.25889 0.51047 0.26705 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 38 39 40 S 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 H H H H H H H H 0.066816 -0.016267 -0.395878 -0.384635 -0.386456 -0.383829 -0.380346 -0.568394 -0.561663 0.524758 0.527592 0.491333 -0.620687 -0.619013 -0.816901 -0.815956 -0.816440 0.222075 0.182650 0.232818 0.197535 0.196385 0.235461 0.209407 0.209515 0.209980 0.207276 0.265236 0.258953 0.234637 0.234596 0.216042 0.225346 0.248506 0.225481 0.216048 0.249195 0.222378 0.233963 0.222482 0.00000 -5.20324367e-01 9.04364797e-02 -6.22765183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3225 0.2299 -1.5829 2.0755 -96.7961 -104.8979 -116.1804 -0.0568 1.1103 1.1754 9.1620 1.0602 -10.2223 -0.0568 1.1103 1.1754 43.7920 0.4456 18.0767 20.4978 -0.0338 -5.7352 9.0197 -0.8709 -0.2081 0.8682 -6241.8984 -1261.1212 -545.1572 22.4894 -133.8272 19.0272 -29.3895 -164.0948 -31.2578 -1250.2010 -1211.6431 -301.2065 -3.8331 -43.3952 6.9319 0 -1037.2416428 3.458E-9 2.652E-5 6.8117408,0.7882665,-7.6000073,-0.042242,0.8254841,0.8738451 C01 [X(C15H23N1S1)] -0.5203244 0.0904365 -0.6227652 @ 0.000019320 0.000020911 -0.000074299 -0.000018293 -0.000138149 -0.000037724 0.000004769 -0.000003287 -0.000025790 0.000002218 0.000003843 -0.000019598 -0.000031599 0.000027667 0.000008992 0.000018902 0.000007055 0.000041802 0.000038146 0.000048560 0.000020934 -0.000021539 0.000006935 0.000082129 -0.000086938 -0.000063768 0.000047826 0.000065685 0.000051008 -0.000012771 0.000075351 0.000010798 -0.000009157 0.000025896 0.000003609 -0.000011282 -0.000034450 -0.000000882 -0.000001185 -0.000026552 0.000001349 0.000019507 -0.000010236 0.000030900 0.000018280 -0.000036254 -0.000011445 -0.000005830 0.000015339 0.000001893 0.000005014 -0.000004362 -0.000007101 0.000014398 0.000004049 -0.000001548 0.000001605 0.000011332 0.000007847 0.000008986 -0.000001380 -0.000003159 0.000004059 -0.000004166 -0.000005815 -0.000003559 0.000004932 -0.000009049 -0.000016121 0.000004240 0.000006254 0.000000407 -0.000002287 0.000013200 -0.000008988 -0.000010642 -0.000014556 -0.000011111 -0.000006100 -0.000016147 -0.000016523 -0.000014966 0.000014483 -0.000002532 -0.000002846 -0.000002828 -0.000022757 0.000005363 0.000020324 -0.000004126 0.000007609 -0.000014254 0.000001439 0.000017225 0.000005104 -0.000012530 -0.000008148 -0.000005939 -0.000017833 -0.000016543 0.000002302 -0.000007012 -0.000008971 0.000001413 0.000010313 0.000019570 -0.000003597 0.000003548 0.000000210 0.000006363 0.000026677 -0.000004012 0.000019265 -0.000001762 0.000010865 0.000002229 0.000012988 -0.000000737 -0.000011785 -0.000006414 226.23219999999986 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000245743 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18385.inp" -scrdir="/scratch/" chk=000245743-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 000245743 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 32 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 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000388 0.000072 0.069192 0.027351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.040873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.9604992115 224 512 224 68 68 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 40 40 40 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 0 0 0 226.23219999999986 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965185 0.000000 4.273092 2.950718 0.000000 3.688410 2.523525 1.548709 0.000000 3.675914 2.524349 1.548800 2.547319 0.000000 3.615040 1.482122 2.544099 1.551903 2.954119 0.000000 3.598101 1.482026 2.546290 2.955102 1.552192 2.481388 0.000000 2.075465 1.406570 4.025768 3.404590 3.408305 2.494493 2.495640 0.000000 1.844161 4.252588 6.072020 5.440302 5.322209 5.087263 4.959120 2.950531 0.000000 2.836497 4.959685 6.791443 6.423014 5.767722 6.044734 5.357494 3.709233 1.427163 0.000000 2.838083 5.040806 6.971511 6.076110 6.438393 5.636219 6.010517 3.705437 1.427140 2.477933 0.000000 4.697347 6.769579 8.890863 8.229918 8.038803 7.686096 7.481458 5.374338 2.853190 2.477047 2.476952 0.000000 4.150294 6.186569 8.185174 7.749219 7.160756 7.270915 6.652229 4.865371 2.447409 1.417184 2.832529 1.415312 0.000000 4.151214 6.250548 8.332053 7.470002 7.700335 6.942019 7.178128 4.862644 2.447328 2.832644 1.416946 1.415498 2.427618 0.000000 3.153677 4.885608 6.384094 6.370871 5.131152 6.117288 4.846093 3.922521 2.572834 1.518676 3.880204 3.855129 2.537737 4.350915 0.000000 3.155977 5.052460 6.773795 5.618486 6.580938 5.242774 6.234744 3.912398 2.572516 3.880060 1.518734 3.855334 4.350901 2.537816 5.145000 0.000000 6.216363 8.209118 10.402180 9.733456 9.521361 9.139646 8.914366 6.811169 4.372216 3.867915 3.867496 1.519222 2.554185 2.553887 5.088507 5.088332 0.000000 4.735305 3.961588 1.106077 2.193799 2.193152 3.509465 3.510650 4.892002 6.569470 7.281517 7.477181 9.414669 8.691648 8.852717 6.822816 7.248122 10.931329 0.000000 5.222367 3.347828 1.110844 2.183566 2.184993 2.823384 2.828373 4.625919 6.969684 7.658900 7.845694 9.742134 9.032868 9.188512 7.214377 7.618064 11.239637 1.780270 0.000000 2.952288 2.830946 2.187920 1.106865 2.835072 2.183481 3.375830 3.270379 4.723492 5.778435 5.326004 7.533296 7.095825 6.739921 5.830425 4.853110 9.040909 2.511439 3.098939 0.000000 4.620309 3.463581 2.198236 1.107469 3.513589 2.183340 3.950592 4.348949 6.330567 7.404196 6.812841 9.080125 8.699456 8.212313 7.434238 6.147585 10.569425 2.555353 2.500588 1.786531 0.000000 4.604394 3.463727 2.197795 3.513189 1.107543 3.947830 2.183221 4.353793 6.157330 6.414882 7.361950 8.782998 7.788832 8.570125 5.554394 7.610788 10.234168 2.554753 2.501033 3.855957 4.364329 0.000000 2.936782 2.832541 2.187307 2.834846 1.106661 3.376898 2.181881 3.275536 4.581108 5.001458 5.756509 7.314534 6.415109 7.007815 4.362669 5.990751 8.801710 2.509758 3.099407 2.674211 3.855137 1.787885 0.000000 3.653857 2.111078 3.511125 2.202396 3.947845 1.104688 3.416691 2.584258 4.905297 6.021715 5.176629 7.349344 7.136450 6.454314 6.363616 4.562905 8.760316 4.363246 3.842991 2.501881 2.549133 4.988422 4.187289 0.000000 4.677330 2.108362 2.822962 2.183385 3.372662 1.110200 2.771733 3.320003 6.095380 6.979420 6.636186 8.611030 8.180503 7.895774 6.972425 6.235118 10.034132 3.835048 2.648113 3.093471 2.482526 4.179797 4.063083 1.788525 0.000000 4.663425 2.107556 2.829585 3.378514 2.184290 2.773176 1.110166 3.319199 5.982292 6.362225 6.970294 8.417676 7.606539 8.111915 5.830363 7.126834 9.816801 3.840841 2.658752 4.066393 4.189121 2.480664 3.092517 3.762216 2.600968 0.000000 3.622219 2.111150 3.512268 3.946745 2.202099 3.416751 1.104789 2.585359 4.674646 4.788830 5.845858 6.979786 6.023209 6.876982 4.100069 6.334459 8.355294 4.362687 3.848835 4.182590 4.989172 2.550771 2.497283 4.212779 3.762711 1.788551 0.000000 2.535306 2.095577 4.725162 4.357836 3.796943 3.439115 2.711019 1.100089 2.897109 3.236033 3.810888 4.979819 4.307065 4.745653 3.298226 4.389422 6.349672 5.591207 5.275138 4.244481 5.352109 4.561424 3.636293 3.615645 4.114131 3.494988 2.338568 0.000000 2.544663 2.090852 4.711089 3.775741 4.352871 2.696471 3.437813 1.099891 3.056540 4.029217 3.369896 5.210861 4.992056 4.488078 4.592167 3.307012 6.589193 5.575982 5.261556 3.612838 4.537015 5.349784 4.241029 2.320871 3.487175 4.112158 3.620134 1.818729 0.000000 5.006833 6.895278 8.853571 8.560740 7.703656 8.082466 7.188605 5.640900 3.438807 2.170408 3.930269 2.174168 1.097748 3.424076 2.719020 5.448626 2.755395 9.349133 9.675490 7.946348 9.554673 8.211398 6.965986 8.035713 8.948159 8.107169 6.432134 4.940593 5.872058 0.000000 5.008106 6.997254 9.094685 8.105459 8.582353 7.548417 8.040835 5.636445 3.438640 3.930361 2.170106 2.174432 3.424096 1.097725 5.448614 2.719061 2.755007 9.615002 9.933459 7.372466 8.751207 9.499371 7.919859 6.929731 8.479056 8.938722 7.812046 5.611902 5.094102 4.333195 0.000000 4.254173 5.827184 7.345587 7.421296 6.009563 7.125556 5.679054 4.885443 3.482421 2.172354 4.650272 4.034039 2.619305 4.839770 1.104059 6.026667 5.012530 7.776432 8.131791 6.914642 8.497040 6.303098 5.283654 7.390441 7.928564 6.590097 4.811294 4.125556 5.532320 2.330827 5.915745 0.000000 3.030490 4.073153 5.701075 5.785428 4.365728 5.412004 3.900747 3.273063 2.895898 2.185187 4.250677 4.530791 3.292960 4.885405 1.105784 5.367931 5.804057 6.253639 6.429581 5.414999 6.878246 4.756742 3.768397 5.770729 6.167415 4.824118 3.064520 2.528756 4.087656 3.511861 5.964758 1.792156 0.000000 3.064377 5.077586 6.061397 6.152923 4.855916 6.174120 4.915822 4.267574 2.895581 2.175073 4.235287 4.497647 3.265829 4.858240 1.105049 5.352339 5.755233 6.332014 6.971575 5.523314 7.194348 5.226181 3.939956 6.491263 7.076120 5.953267 4.291083 3.865899 5.012804 3.482942 5.934890 1.794389 1.765629 0.000000 3.060420 4.298899 6.181964 4.935611 6.090700 4.373218 5.611619 3.275798 2.906721 4.256814 2.184526 4.520527 4.882623 3.280712 5.380294 1.105808 5.788539 6.766604 6.925331 4.327342 5.422818 7.157992 5.666260 3.595263 5.299029 6.404839 5.822639 3.900167 2.483638 5.961809 3.492846 6.317740 5.375879 5.649003 0.000000 4.256638 6.026342 7.798976 6.571581 7.661879 6.144438 7.267154 4.888368 3.482313 4.650314 2.172532 4.034473 4.839922 2.619644 6.026651 1.104042 5.012240 8.271349 8.613151 5.829384 7.007063 8.700776 7.091227 5.355742 7.082390 8.118979 7.363617 5.319553 4.158948 5.915885 2.331186 6.822562 6.313089 6.287322 1.790566 0.000000 3.039566 5.210416 6.450647 5.304763 6.383870 5.239849 6.300142 4.227498 2.883945 4.228644 2.175481 4.507854 4.860701 3.277652 5.340116 1.104779 5.770204 6.771568 7.368236 4.403351 5.767253 7.408788 5.713031 4.629709 6.288166 7.235858 6.494283 4.835495 3.793240 5.937626 3.501333 6.282927 5.612660 5.318151 1.766158 1.795088 0.000000 6.707906 8.504096 10.774661 10.219124 9.773570 9.560190 9.090150 7.138238 4.893120 4.120417 4.628286 2.181927 2.720914 3.429105 5.113036 5.947294 1.104473 11.341894 11.569391 9.592234 11.112680 10.404326 9.092856 9.263140 10.401580 9.947254 8.420194 6.523006 7.008067 2.511706 3.752740 4.822671 5.784524 5.883881 6.548368 5.960269 6.658537 0.000000 6.680861 8.932234 10.928356 10.274621 10.066078 9.817503 9.599639 7.541262 4.868863 4.362102 4.357368 2.178187 3.087079 3.080626 5.520996 5.514476 1.107791 11.366564 11.825504 9.498818 11.094845 10.763677 9.262465 9.444962 10.765071 10.554831 9.054754 7.138267 7.359123 3.193909 3.183029 5.405336 6.370982 6.025723 6.352655 5.390259 6.038972 1.780819 0.000000 6.707909 8.534178 10.855566 10.062980 10.069223 9.374644 9.376316 7.132630 4.892710 4.626490 4.121714 2.181780 3.426549 2.723498 5.944531 5.115680 1.104512 11.432731 11.656752 9.400603 10.834511 10.845382 9.408743 8.883010 10.233619 10.232384 8.884720 6.738336 6.747388 3.748783 2.517099 5.954106 6.559279 6.645790 5.764081 4.829799 5.904999 1.787641 1.780794 0.000000 C15H23NS 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 0 0 0 226.23219999999986 AuxInfo=1/0/N:17,15,16,3,4,5,6,7,13,14,8,12,10,11,9,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3/rA:40SNCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9498610 0.2032956 0.1837131 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= 11628 NPrTT= 57041 LenC2= 10375 LenP2D= 32507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1036.89400233542 -1036.99233785298 -0.098335517559 -1037.21240240024 -0.220064547268 -1037.21091540220 0.001486998048 -1037.23958959250 -0.028674190303 -1037.24137630466 -0.001786712160 -1037.24142955487 -0.000053250214 -1037.24147363955 -0.000044084678 -1037.24170915650 -0.000235516951 -1037.24170938322 -0.000000226717 -1037.24170983426 -0.000000451047 -1037.24170999772 -0.000000163454 -1037.24171003631 -0.000000038588 -1037.24171003702 -0.000000000708 -1037.24171003720 -0.000000000186 -1037.24171003723 -0.000000000027 -1037.24171003721 0.000000000021 -1037.24171004 17 1.032652124696e+03 -5.099657853933e+03 1.694803519989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.84D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 7.54D+01 2.11D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.68D-01 6.93D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.24D-04 1.09D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.32D-09 7.94D-06. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.16D-13 6.43D-08. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 3.96D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.952 -0.618 181.116 -1.209 0.005 130.523 450.978 -1.430 327.564 -14.210 -0.882 245.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2975.700S Thu Feb 1 01:45:27 2018 -88.04246 -14.01100 -9.94630 -9.92696 -9.92666 -9.91182 -9.90558 -9.90540 -9.90379 -9.89292 -9.89081 -9.88976 -9.88727 -9.88719 -9.88519 -9.87966 -9.87921 -7.64339 -5.66639 -5.66231 -5.65278 -0.86030 -0.77357 -0.72244 -0.70538 -0.69715 -0.68508 -0.65533 -0.62298 -0.62192 -0.60120 -0.57204 -0.56748 -0.54132 -0.50649 -0.49695 -0.49162 -0.44138 -0.43280 -0.41980 -0.41544 -0.40220 -0.39344 -0.37519 -0.37217 -0.37059 -0.35919 -0.35694 -0.35175 -0.34884 -0.34765 -0.34459 -0.33975 -0.33468 -0.33221 -0.31043 -0.30848 -0.30387 -0.29043 -0.28613 -0.28473 -0.27864 -0.27850 -0.25571 -0.20680 -0.20160 -0.16986 -0.16530 -0.03597 -0.02033 0.01440 0.04408 0.07179 0.09048 0.09443 0.09955 0.10241 0.10323 0.10675 0.11424 0.11686 0.11823 0.12064 0.13667 0.14110 0.15013 0.15145 0.16195 0.16539 0.17120 0.17256 0.17414 0.17497 0.17944 0.18128 0.18274 0.18816 0.19888 0.20006 0.20312 0.20683 0.21048 0.21495 0.22222 0.23792 0.23957 0.24727 0.25921 0.26248 0.27295 0.27576 0.27782 0.28540 0.28747 0.29766 0.30014 0.30452 0.30639 0.31612 0.32371 0.34097 0.34128 0.34252 0.35236 0.35536 0.37360 0.38076 0.39021 0.39622 0.40128 0.40838 0.41682 0.41932 0.42646 0.43101 0.43544 0.44050 0.45158 0.45297 0.46413 0.46893 0.47687 0.47907 0.48303 0.49645 0.50613 0.51583 0.55224 0.57543 0.58446 0.59758 0.63309 0.65478 0.66401 0.67591 0.71897 0.72506 0.76415 0.78120 0.78361 0.80514 0.81463 0.82897 0.84059 0.86649 0.88594 0.89796 0.91644 0.92089 0.93112 0.95518 0.96476 0.97719 1.00650 1.01064 1.01876 1.04781 1.05638 1.07256 1.08661 1.09239 1.10525 1.11704 1.11948 1.13123 1.13603 1.13741 1.15323 1.17453 1.17804 1.18467 1.20351 1.21638 1.23378 1.26858 1.29347 1.31520 1.33434 1.34226 1.36228 1.42608 1.44146 1.47551 5.20915 5.29039 5.33837 7.54428 22.32505 22.45985 22.54301 22.56204 22.57703 22.60600 22.61619 22.63901 22.65352 22.66104 22.66272 22.66839 22.71612 22.71754 22.82929 31.49938 191.79821 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 38 39 40 S 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 H H H H H H H H 0.066711 -0.016298 -0.395848 -0.384765 -0.386579 -0.383835 -0.380434 -0.568290 -0.561519 0.524669 0.527657 0.491321 -0.620755 -0.619049 -0.816921 -0.815937 -0.816437 0.222077 0.182686 0.232880 0.197565 0.196402 0.235513 0.209410 0.209549 0.210041 0.207289 0.265209 0.258963 0.234672 0.234600 0.216055 0.225360 0.248520 0.225485 0.216032 0.249195 0.222375 0.233954 0.222481 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 S N C C C C C C C C C C C C C C C 0.066711 -0.016298 0.008915 0.045680 0.045336 0.035124 0.036895 -0.044119 -0.561519 0.524669 0.527657 0.491321 -0.386083 -0.384449 -0.126987 -0.125226 -0.137627 0.00000 -5.50232766e-01 -3.60439720e-02 6.02014935e-01 2.85952149e+02 -6.17818060e-01 1.81115826e+02 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