Gaussian 09 GINC-KIMIK2068 CBGUSER 000211125 EM64L-G09RevD.01 20-Nov-2017 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 258.23429999999985 0 1 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11788.inp" -scrdir="/scratch/" chk=000211125.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211125 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 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 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 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 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 4 6 10 8 9 10 11 13 10 12 27 7 8 20 9 21 22 23 24 25 26 14 15 16 28 29 30 31 32 17 33 18 34 35 36 37 19 38 19 39 40 1.7269 1.83 1.2285 1.4993 1.5003 1.4369 1.4318 1.4786 1.3972 1.4839 1.0104 1.5338 1.5305 1.1093 1.5449 1.1068 1.1058 1.1137 1.1172 1.1083 1.1106 1.408 1.4132 1.5267 1.1133 1.119 1.106 1.1029 1.1124 1.3975 1.0873 1.3926 1.0905 1.0982 1.0951 1.0968 1.3962 1.0896 1.4008 1.0896 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 1 1 11 10 10 12 1 1 1 7 7 8 6 6 6 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 2 2 3 4 4 14 5 5 5 16 16 28 4 4 4 30 30 31 11 11 17 11 11 18 12 12 12 35 35 36 14 14 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 9 10 10 11 13 13 12 27 27 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 3 5 5 14 15 15 16 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 35 36 37 36 37 37 19 38 38 19 39 39 18 40 40 110.071 108.5952 114.821 119.6736 114.9273 113.4802 118.5896 120.1513 122.4352 117.2551 104.9329 112.9684 109.022 105.3051 112.7274 111.7067 105.9587 109.9896 113.3913 110.6565 111.4457 105.4728 106.7374 106.8694 111.5023 110.9575 114.0604 106.5325 107.1667 112.3325 107.4403 110.646 111.1957 108.0454 121.471 121.6923 116.3833 122.5269 117.7528 119.6413 111.1648 108.4081 109.0001 110.7294 110.3934 107.025 109.213 109.9669 114.6932 107.1537 106.5842 108.9237 119.7334 120.9623 119.3038 119.7432 120.1303 120.1186 111.4546 112.4 110.7782 107.396 107.1266 107.432 120.6456 119.4172 119.9369 120.6369 119.6195 119.7431 119.5964 120.2998 120.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 13 13 1 1 1 11 11 11 12 12 27 27 10 10 10 27 27 27 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 11 11 33 33 11 11 34 34 14 14 38 38 15 15 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 13 7 8 20 6 23 24 6 23 24 7 25 26 7 25 26 2 5 2 5 14 15 14 15 30 31 32 30 31 32 2 3 2 3 16 28 29 16 28 29 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 17 33 17 33 18 34 18 34 35 36 37 35 36 37 35 36 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 56.6059 -84.401 167.3228 53.1344 -71.687 17.4379 -101.3446 142.6115 -119.5405 121.677 5.6331 -2.8209 -124.5469 116.7627 131.723 9.997 -108.6934 -13.0871 174.5153 -144.9917 42.6108 -131.294 51.9533 7.6143 -169.1383 -51.8892 -169.2066 67.6435 168.6408 51.3234 -71.8266 6.4377 178.8171 -178.2643 -5.885 113.0721 -124.9981 -8.8331 -62.4642 59.4656 175.6306 -96.3573 144.0092 26.1918 23.0949 -96.5386 145.6441 145.125 25.4915 -92.3258 88.8784 -155.0382 -34.7253 -25.0849 90.9984 -148.6886 -147.773 -31.6897 88.6233 -12.7812 109.9971 -129.9259 106.4142 -130.8075 -10.7305 -136.5587 -13.7805 106.2966 -176.0123 3.7391 0.6812 -179.5675 176.3904 -2.587 -0.4596 -179.4369 -59.6309 60.995 -178.8095 179.7992 -59.5749 60.6206 61.4602 -177.9139 -57.7184 -0.6133 179.6003 179.6312 -0.1552 0.1647 -179.5954 179.1422 -0.6178 0.3161 -179.8545 -179.8985 -0.0692 -0.0904 -179.9201 179.6694 -0.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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= 12880 NPrTT= 64007 LenC2= 11394 LenP2D= 35711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00107 0.00261 0.00405 0.00437 0.00559 0.00653 0.00853 0.01009 0.01132 0.01357 0.01703 0.01918 0.01965 0.02044 0.02097 0.02108 0.02120 0.02130 0.02138 0.02142 0.02439 0.02928 0.03163 0.04115 0.04539 0.05015 0.05192 0.05336 0.05523 0.05580 0.05657 0.05726 0.05954 0.05983 0.06724 0.06903 0.07091 0.07173 0.07527 0.08020 0.08101 0.09305 0.09536 0.10299 0.12664 0.12877 0.15591 0.15907 0.15985 0.15992 0.15993 0.15998 0.16000 0.16016 0.16025 0.16046 0.16405 0.17252 0.19294 0.21237 0.21340 0.21821 0.21890 0.22026 0.22103 0.22868 0.23758 0.24236 0.24896 0.25377 0.27042 0.27184 0.27774 0.28501 0.29417 0.29961 0.30296 0.31355 0.31710 0.32143 0.32216 0.32337 0.32400 0.32516 0.32694 0.32777 0.32948 0.33012 0.33066 0.33144 0.33542 0.33911 0.34061 0.34071 0.34243 0.34617 0.34854 0.34874 0.34887 0.35217 0.35628 0.38528 0.39757 0.40469 0.42087 0.42812 0.45229 0.45545 0.45876 0.46026 0.47615 0.47886 0.87342 RFO step: Lambda=-1.56909419D-08. 1 2 0.00121988 0.00000084 0.00000061 0.00000009 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 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 3.35927 3.67877 2.41191 2.79371 2.79931 2.63395 2.67845 2.79080 2.64132 2.77950 1.92693 2.92344 2.89512 2.08033 2.93618 2.09014 2.08715 2.09808 2.08146 2.09674 2.09526 2.70005 2.69541 2.91822 2.09352 2.08453 2.07894 2.09296 2.09416 2.66678 2.06557 2.66225 2.06890 2.08664 2.09067 2.08997 2.66957 2.07198 2.67416 2.07203 2.06909 1.80673 1.96226 2.10548 2.19596 2.11904 2.05555 2.10846 2.11619 2.09993 2.06663 1.85720 1.95349 1.87114 1.81187 1.99290 1.97539 1.81573 1.90086 1.98080 1.93089 1.95654 1.87876 1.80461 1.94514 1.93243 1.91961 1.98900 1.87414 1.81263 1.93189 1.95700 1.93202 1.93552 1.89450 2.13108 2.13642 2.01569 2.09276 2.12628 2.06415 1.97430 1.90664 1.85319 1.92254 1.92171 1.88219 1.89519 1.92745 1.95839 1.89237 1.88147 1.90726 2.10069 2.10332 2.07912 2.10479 2.08026 2.09789 1.92627 1.94754 1.92607 1.89038 1.88914 1.88275 2.11434 2.07486 2.09398 2.11218 2.07683 2.09418 2.07022 2.10638 2.10659 1.38915 -1.73535 2.58876 0.62076 -1.55521 0.31882 -1.74247 2.45582 -2.62381 1.59809 -0.48680 0.06103 -2.01299 2.15184 2.99132 0.91730 -1.20105 -0.05592 3.08588 -2.97025 0.17156 -3.07397 0.06711 0.05001 -3.09209 -0.12053 -2.19328 1.95737 3.03805 0.96530 -1.16724 0.02982 -3.11199 3.13935 -0.00245 1.86064 -2.27438 -0.24890 -1.24949 0.89867 2.92415 -1.45394 2.76965 0.67724 0.60986 -1.44973 2.74105 2.76876 0.70917 -1.38324 1.43099 -2.77320 -0.66785 -0.56508 1.51391 -2.66392 -2.73535 -0.65636 1.44899 -0.41314 1.66080 -2.51849 1.62564 -2.58361 -0.47971 -2.56029 -0.48635 1.61755 -3.13898 0.01485 0.00311 -3.12625 3.13731 0.01907 -0.00479 -3.12303 -1.05686 1.04596 3.13902 3.08699 -1.09338 0.99968 1.01338 3.11620 -1.07393 -0.00057 -3.13791 3.12895 -0.00839 0.00397 -3.13416 3.12198 -0.01615 -0.00036 -3.14040 3.13693 -0.00311 -0.00133 3.13871 3.13677 -0.00638 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00009 0.00004 0.00009 0.00004 0.00009 -0.00003 -0.00005 -0.00003 -0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00002 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 0.00003 0.00003 0.00000 -0.00008 0.00002 0.00001 0.00006 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00003 -0.00005 0.00007 -0.00004 0.00004 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00011 -0.00005 0.00002 0.00010 0.00004 -0.00003 -0.00005 -0.00007 -0.00002 0.00006 0.00000 -0.00009 0.00010 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00008 0.00001 -0.00009 0.00001 0.00008 -0.00005 0.00004 0.00000 -0.00008 0.00010 -0.00011 0.00010 -0.00002 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00050 0.00038 -0.00014 -0.00010 -0.00003 0.00018 0.00027 0.00029 0.00007 0.00016 0.00018 -0.00021 -0.00020 -0.00023 -0.00009 -0.00007 -0.00010 -0.00008 0.00004 -0.00021 -0.00009 0.00075 0.00072 -0.00016 -0.00019 -0.00143 -0.00126 -0.00125 -0.00055 -0.00038 -0.00037 0.00037 0.00025 -0.00043 -0.00054 -0.00226 -0.00222 -0.00221 -0.00148 -0.00144 -0.00143 -0.00001 -0.00003 -0.00004 -0.00005 -0.00007 -0.00008 -0.00004 -0.00007 -0.00008 -0.00015 -0.00013 -0.00019 -0.00008 -0.00007 -0.00013 -0.00019 -0.00018 -0.00024 0.00015 0.00012 0.00013 0.00026 0.00023 0.00024 0.00012 0.00010 0.00010 0.00010 0.00019 0.00013 0.00022 -0.00008 -0.00010 -0.00011 -0.00013 -0.00005 -0.00009 -0.00004 0.00000 -0.00004 0.00001 -0.00007 -0.00011 -0.00006 -0.00005 -0.00003 -0.00014 -0.00011 0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00001 -0.00008 -0.00004 0.00007 0.00003 0.00010 0.00006 3.35925 3.67883 2.41189 2.79366 2.79927 2.63391 2.67838 2.79077 2.64135 2.77953 1.92693 2.92336 2.89513 2.08033 2.93624 2.09014 2.08716 2.09812 2.08147 2.09674 2.09526 2.70008 2.69543 2.91823 2.09351 2.08452 2.07895 2.09296 2.09416 2.66676 2.06558 2.66224 2.06890 2.08665 2.09067 2.08997 2.66957 2.07198 2.67416 2.07203 2.06909 1.80675 1.96227 2.10552 2.19593 2.11902 2.05550 2.10853 2.11615 2.09998 2.06661 1.85715 1.95348 1.87115 1.81187 1.99301 1.97534 1.81575 1.90096 1.98084 1.93087 1.95649 1.87870 1.80460 1.94520 1.93243 1.91952 1.98909 1.87410 1.81262 1.93188 1.95703 1.93202 1.93551 1.89451 2.13109 2.13645 2.01565 2.09279 2.12632 2.06407 1.97431 1.90655 1.85319 1.92262 1.92166 1.88223 1.89519 1.92738 1.95849 1.89226 1.88157 1.90724 2.10074 2.10328 2.07910 2.10482 2.08028 2.09785 1.92624 1.94752 1.92613 1.89038 1.88912 1.88277 2.11435 2.07483 2.09400 2.11221 2.07679 2.09418 2.07018 2.10641 2.10660 1.38864 -1.73497 2.58862 0.62066 -1.55524 0.31900 -1.74220 2.45611 -2.62374 1.59825 -0.48663 0.06082 -2.01319 2.15161 2.99123 0.91722 -1.20115 -0.05600 3.08592 -2.97046 0.17147 -3.07322 0.06783 0.04985 -3.09229 -0.12196 -2.19454 1.95612 3.03749 0.96492 -1.16761 0.03019 -3.11173 3.13893 -0.00299 1.85838 -2.27660 -0.25111 -1.25097 0.89724 2.92272 -1.45395 2.76962 0.67720 0.60981 -1.44980 2.74097 2.76872 0.70910 -1.38331 1.43084 -2.77334 -0.66804 -0.56516 1.51384 -2.66405 -2.73554 -0.65654 1.44875 -0.41299 1.66093 -2.51836 1.62589 -2.58338 -0.47948 -2.56017 -0.48625 1.61765 -3.13888 0.01504 0.00324 -3.12603 3.13723 0.01897 -0.00490 -3.12316 -1.05691 1.04587 3.13898 3.08699 -1.09342 0.99969 1.01331 3.11609 -1.07399 -0.00063 -3.13794 3.12881 -0.00850 0.00399 -3.13418 3.12201 -0.01616 -0.00041 -3.14041 3.13685 -0.00315 -0.00126 3.13874 3.13687 -0.00632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007324 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.848270e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 4 6 10 8 9 10 11 13 10 12 27 7 8 20 9 21 22 23 24 25 26 14 15 16 28 29 30 31 32 17 33 18 34 35 36 37 19 38 19 39 40 1.7776 1.9467 1.2763 1.4784 1.4813 1.3938 1.4174 1.4768 1.3977 1.4708 1.0197 1.547 1.532 1.1009 1.5538 1.1061 1.1045 1.1103 1.1015 1.1095 1.1088 1.4288 1.4264 1.5443 1.1078 1.1031 1.1001 1.1075 1.1082 1.4112 1.0931 1.4088 1.0948 1.1042 1.1063 1.106 1.4127 1.0964 1.4151 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 9 1 1 11 10 10 12 1 1 1 7 7 8 6 6 6 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 2 2 3 4 4 14 5 5 5 16 16 28 4 4 4 30 30 31 11 11 17 11 11 18 12 12 12 35 35 36 14 14 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 9 10 10 11 13 13 12 27 27 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 3 5 5 14 15 15 16 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 35 36 37 36 37 37 19 38 38 19 39 39 18 40 40 103.518 112.4292 120.6351 125.819 121.4122 117.7745 120.8059 121.2489 120.3172 118.4092 106.4097 111.9269 107.2086 103.8124 114.1846 113.1817 104.0339 108.9113 113.4916 110.6321 112.1017 107.6451 103.3966 111.4486 110.7201 109.9856 113.9611 107.3804 103.8558 110.6894 112.1278 110.6965 110.8973 108.5466 122.1017 122.4079 115.4903 119.9061 121.8269 118.267 113.1192 109.2424 106.1799 110.1536 110.1058 107.8415 108.5862 110.4349 112.2077 108.4249 107.8005 109.2779 120.3604 120.5112 119.1247 120.5959 119.19 120.2005 110.3673 111.5856 110.3557 108.3107 108.24 107.8739 121.1426 118.8807 119.9762 121.0189 118.9934 119.9874 118.6147 120.6867 120.6985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 13 13 1 1 1 11 11 11 12 12 27 27 10 10 10 27 27 27 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 11 11 33 33 11 11 34 34 14 14 38 38 15 15 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 13 7 8 20 6 23 24 6 23 24 7 25 26 7 25 26 2 5 2 5 14 15 14 15 30 31 32 30 31 32 2 3 2 3 16 28 29 16 28 29 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 17 33 17 33 18 34 18 34 35 36 37 35 36 37 35 36 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 79.5923 -99.4283 148.3251 35.5671 -89.1069 18.2669 -99.8361 140.7084 -150.3334 91.5637 -27.8918 3.4969 -115.3359 123.2915 171.3901 52.5573 -68.8153 -3.2039 176.8081 -170.1825 9.8295 -176.1255 3.8451 2.8656 -177.1638 -6.9059 -125.6656 112.149 174.0672 55.3076 -66.8778 1.7085 -178.3036 179.8718 -0.1403 106.6069 -130.3124 -14.2609 -71.5905 51.4902 167.5417 -83.3047 158.6892 38.8032 34.9425 -83.0635 157.0504 158.6384 40.6324 -79.2537 81.9898 -158.8928 -38.265 -32.3766 86.7409 -152.6313 -156.7241 -37.6067 83.0211 -23.671 95.1569 -144.2986 93.1421 -148.0299 -27.4854 -146.6936 -27.8656 92.6788 -179.8504 0.8507 0.178 -179.1209 179.7546 1.0924 -0.2743 -178.9366 -60.5534 59.9291 179.8527 176.8716 -62.6459 57.2777 58.0623 178.5449 -61.5315 -0.0327 -179.789 179.2758 -0.4805 0.2276 -179.5742 178.8764 -0.9255 -0.0209 -179.9319 179.7328 -0.1782 -0.0762 179.8348 179.7237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.23429999999985 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.072610 0.000000 3.459546 2.327470 0.000000 1.726923 4.046722 4.264364 0.000000 4.947402 2.294563 2.408589 5.599759 0.000000 1.829985 3.882043 2.431422 2.915510 4.592487 0.000000 2.673571 4.444593 2.450674 4.178322 4.351718 1.533805 0.000000 2.806610 2.739230 1.499272 3.315683 3.745706 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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 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 0.74108 1.22728 0.97856 1.00684 1.08782 0.84049 1.80727 1.79287 1.79508 0.20963 0.21213 0.21175 0.81358 0.62775 0.65421 0.78096 0.39505 0.48048 1.13239 0.85931 0.96251 0.84675 1.23902 1.08864 1.10054 0.40898 0.25019 0.40697 1.15938 0.83086 0.83279 0.73810 0.95054 0.91586 1.15672 0.14086 0.05345 0.38065 1.15936 0.83081 0.81771 0.88154 0.93913 0.88908 1.19307 0.19478 0.18175 0.45475 1.15912 0.83124 0.81857 0.71128 0.95386 0.97395 1.19081 0.11983 0.17355 0.47429 1.17433 0.81402 0.71517 0.72880 0.92313 0.86346 0.83931 0.25596 0.09590 0.09823 1.17428 0.81419 0.72346 0.63478 0.83422 0.89512 0.93839 0.04242 0.14380 0.26774 1.17434 0.81411 0.73052 0.62914 0.74898 0.95221 0.92368 0.04722 0.16702 0.19041 1.17434 0.81424 0.73305 0.63750 0.91041 0.79422 0.92155 0.14133 0.08107 0.19187 1.17446 0.81437 0.79211 0.14296 0.85681 0.86974 0.78124 0.03891 0.05601 0.15219 1.17442 0.81402 0.76722 0.30808 0.82810 0.90038 0.84025 -0.06927 0.03171 -0.05790 1.17433 0.81434 0.73126 0.62415 0.89374 0.84886 0.88237 0.14024 0.14263 0.08602 1.17426 0.81428 0.73103 0.71336 0.89290 0.82531 0.96223 0.17044 0.12062 0.23720 1.17431 0.81408 0.74986 0.51998 0.92104 0.88506 0.84022 0.08423 0.21184 0.16878 1.17434 0.81407 0.75165 0.51739 0.89661 0.88195 0.85703 0.05473 0.19260 0.22260 1.17423 0.81436 0.72894 0.66111 0.92509 0.92165 0.87446 0.21991 0.21977 0.12518 1.17439 0.81409 0.75491 0.52104 0.90224 0.87102 0.84692 0.00685 0.13986 0.20132 1.17439 0.81413 0.75615 0.50679 0.91247 0.86979 0.83762 0.07159 0.15508 0.11830 1.17436 0.81417 0.75267 0.51550 0.92026 0.86073 0.84911 0.15747 0.07676 0.14131 0.51031 0.17345 0.51251 0.24619 0.51036 0.23618 0.51253 0.25220 0.50224 0.24364 0.51377 0.26293 0.51535 0.25148 0.50182 0.19223 0.51296 0.27572 0.50079 0.24246 0.50902 0.25234 0.51270 0.25821 0.50747 0.22832 0.51959 0.22516 0.51435 0.22360 0.51132 0.25252 0.51530 0.28042 0.51255 0.26726 0.51961 0.25423 0.51970 0.25352 0.52015 0.25004 -2.8828 -2.9105 0.8003 4.1740 -105.0335 -114.7612 -126.3944 3.9997 7.3754 -1.3975 10.3628 0.6352 -10.9980 3.9997 7.3754 -1.3975 -69.6514 -10.9167 17.3589 -3.7969 -19.5563 11.1811 4.4916 2.5501 7.4892 20.6332 -6332.5277 -1362.1347 -815.8156 -116.4996 76.4019 0.2815 29.8394 -7.6665 43.6647 -1357.3656 -1335.5356 -353.7892 57.6142 12.9852 -4.8222 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 0 258.23429999999985 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756171 0.000000 3.372465 2.337208 0.000000 1.777648 4.244228 3.787067 0.000000 5.124864 2.344112 2.360768 5.296813 0.000000 1.946720 4.200245 2.362668 2.927042 4.640934 0.000000 2.807947 4.683990 2.389747 4.170298 4.355480 1.547018 0.000000 2.892102 2.832623 1.478369 3.101821 3.737634 1.532029 2.423234 0.000000 3.350007 3.716027 1.481329 4.378307 2.870662 2.444013 1.553759 2.459883 0.000000 4.288415 1.276328 1.393824 4.265584 1.397728 3.638036 3.748178 2.495664 2.560025 0.000000 2.792016 5.061373 4.801305 1.417372 6.473596 3.612198 5.063049 3.774171 5.503783 5.302972 0.000000 6.324760 2.850674 3.734662 6.232380 1.470846 6.008849 5.818957 4.991865 4.334337 2.499999 7.373196 0.000000 2.790659 3.576475 3.778642 1.476829 4.631095 3.825173 4.830433 3.541934 4.547970 3.763391 2.516738 5.287026 0.000000 4.114086 5.269724 5.605308 2.463700 7.008974 4.815505 6.282536 4.620865 6.535990 5.816818 1.428804 7.687294 2.886911 0.000000 3.112401 6.112968 5.463938 2.485096 7.422225 3.713472 5.158303 4.254275 5.965448 6.225942 1.426352 8.466872 3.835264 2.450766 0.000000 6.537334 3.804419 4.629471 6.385039 2.516308 6.665757 6.503296 5.850317 5.047779 3.502542 7.609200 1.544258 5.246212 7.882996 8.794866 0.000000 5.254053 6.430275 6.793298 3.754970 8.303021 5.808279 7.333606 5.658533 7.737744 7.053124 2.463984 8.974547 4.297682 1.411198 2.817837 9.228872 0.000000 4.518016 7.132292 6.677618 3.768101 8.651226 4.940415 6.404088 5.365796 7.265284 7.391085 2.462666 9.644782 4.978487 2.820433 1.408800 10.011870 2.431659 0.000000 5.437305 7.287142 7.278891 4.281306 9.060048 5.879327 7.404493 5.995387 8.074395 7.770876 2.864061 9.888985 5.183422 2.459503 2.458035 10.223318 1.412675 1.415106 0.000000 2.503932 5.013735 3.330559 3.355822 5.667012 1.100861 2.236195 2.210617 3.426355 4.591012 3.631651 7.024831 4.500742 4.853812 3.331004 7.731974 5.619556 4.383504 5.441312 0.000000 3.775193 5.184237 2.930029 5.050931 4.888042 2.173879 1.106052 2.844431 2.201960 4.281382 5.777971 6.351160 5.768834 6.965083 5.719724 7.211747 7.904094 6.840868 7.867363 2.462014 0.000000 2.828892 5.575757 3.313149 4.475954 5.031122 2.230536 1.104470 3.398753 2.219319 4.591919 5.404297 6.468246 5.207744 6.724008 5.385885 6.962766 7.775551 6.660977 7.767275 2.756875 1.784317 0.000000 3.850590 3.250647 2.149101 4.028528 4.279533 2.177728 2.893013 1.110258 3.070250 3.050531 4.438907 5.489150 4.524389 5.176718 4.732477 6.544712 6.027715 5.654426 6.254363 2.436821 2.889839 3.951551 0.000000 2.957042 2.509572 2.133317 2.506131 3.993414 2.220576 3.387040 1.101463 3.322724 2.638820 3.046052 5.037237 2.804506 3.669038 3.785926 5.776641 4.742220 4.832739 5.254635 2.758775 3.910891 4.249302 1.782273 0.000000 3.234234 4.023897 2.141685 4.310983 2.855359 2.999520 2.205410 3.178005 1.109550 2.856441 5.594443 4.200609 4.309232 6.631383 6.162493 4.580284 7.918463 7.532075 8.329799 4.044354 3.070311 2.413087 3.988541 3.822201 0.000000 4.435041 4.192694 2.158941 5.471087 2.947387 3.354579 2.207378 3.244949 1.108764 2.977040 6.566038 4.349751 5.579078 7.565444 6.989423 5.214728 8.743539 8.253444 9.066920 4.211463 2.390165 2.794908 3.573469 4.176405 1.800853 0.000000 5.140067 3.251876 2.540564 5.634963 1.019690 4.641612 4.029728 4.016205 2.476092 2.105304 6.883105 2.151805 5.118239 7.580007 7.718336 2.929582 8.891191 9.007540 9.550344 5.684986 4.539815 4.568833 4.568920 4.480664 2.336256 2.333705 0.000000 7.208898 3.695601 4.390735 7.243652 2.112992 6.724344 6.352674 5.711149 4.830894 3.270781 8.380960 1.107844 6.364530 8.725185 9.419634 2.188817 9.991030 10.597478 10.872964 7.721118 6.752837 7.002574 6.075123 5.883919 4.769760 4.591847 2.473388 0.000000 6.516121 2.350818 3.901146 6.153917 2.069881 6.141185 6.192889 4.932036 4.819552 2.522487 7.148540 1.103087 5.154637 7.282905 8.295444 2.184645 8.496803 9.372074 9.478624 7.084568 6.689879 6.952457 5.335665 4.796920 4.833164 4.932125 2.984142 1.786884 0.000000 2.712619 3.511470 3.442261 2.104041 3.983408 3.804914 4.478367 3.611292 3.977338 3.385927 3.407971 4.665232 1.100128 3.965092 4.585864 4.484199 5.374330 5.842492 6.188659 4.666384 5.493491 4.760724 4.681911 3.148316 3.525385 4.973362 4.345054 5.724012 4.742498 0.000000 3.563812 4.455679 4.872865 2.133034 5.519716 4.835526 5.859030 4.625990 5.599642 4.754195 2.797483 5.995237 1.107546 2.814430 4.143655 5.734182 4.143061 5.131238 5.150054 5.428353 6.821263 6.141446 5.579054 3.827624 5.261202 6.630784 6.026577 7.097090 5.822714 1.790850 0.000000 3.487652 2.742439 3.530576 2.155515 4.247890 4.008282 5.042497 3.293848 4.605150 3.251782 2.902811 4.781139 1.108183 2.953273 4.252913 4.937742 4.298662 5.269276 5.306633 4.679430 5.863755 5.621836 4.135566 2.389240 4.546495 5.542133 4.915751 5.850005 4.450345 1.784305 1.806975 0.000000 4.477917 4.814369 5.545923 2.705731 6.605984 5.211195 6.586399 4.781026 6.583006 5.495566 2.195920 7.100385 2.522442 1.093051 3.449974 7.203558 2.165124 3.913226 3.439707 5.445640 7.326106 7.078018 5.398667 3.738983 6.602306 7.586472 7.267065 8.160493 6.630606 3.611785 2.276860 2.387922 0.000000 2.650919 6.344909 5.286246 2.719215 7.358381 3.227025 4.521152 4.135340 5.527920 6.239095 2.180896 8.526181 4.189221 3.443227 1.094817 8.871935 3.912529 2.176019 3.448200 2.740630 5.057337 4.598659 4.629056 3.944493 5.722270 6.524589 7.512522 9.428783 8.482925 4.720320 4.630253 4.719398 4.358964 0.000000 5.905727 3.549080 4.474125 5.574299 2.793759 6.278319 6.322993 5.519123 4.999444 3.405084 6.777577 2.188820 4.333012 6.991042 8.021306 1.104205 8.345077 9.217546 9.378371 7.325308 7.138916 6.750533 6.322824 5.288433 4.466675 5.395277 3.311926 3.104910 2.517109 3.599794 4.713842 4.090044 6.275691 8.163972 0.000000 6.607909 4.550863 4.877291 6.715154 2.808623 6.808000 6.432911 6.197474 4.965835 3.975107 8.029994 2.205847 5.680618 8.455461 9.139225 1.106334 9.837885 10.425517 10.756989 7.902945 7.158148 6.746304 6.938914 6.267126 4.339365 5.048322 2.827037 2.568936 3.113353 4.771221 6.181451 5.555429 7.851992 9.097372 1.791880 0.000000 7.572125 4.519230 5.633368 7.290019 3.463053 7.710756 7.586233 6.814695 6.121346 4.415922 8.455894 2.189990 6.058450 8.594260 9.697828 1.105963 9.904099 10.867150 10.977446 8.762042 8.266520 8.065811 7.455529 6.668640 5.682176 6.235414 3.916744 2.515957 2.540033 5.372530 6.432418 5.674054 7.824475 9.843143 1.790780 1.788353 0.000000 6.228891 6.857045 7.525575 4.626919 8.855055 6.760689 8.278888 6.451267 8.571264 7.624787 3.449667 9.382871 4.911773 2.165254 3.914213 9.605202 1.096443 3.430047 2.178450 6.617135 8.845357 8.768763 6.778042 5.463695 8.744173 9.555638 9.524317 10.400026 8.807297 6.009186 4.622094 4.775848 2.472788 5.008917 8.704699 10.294706 10.182544 0.000000 5.095029 8.005761 7.342477 4.646448 9.435220 5.393160 6.766132 5.992679 7.801327 8.180565 3.448340 10.507067 5.950695 3.916841 2.164354 10.918624 3.429758 1.096470 2.180781 4.663101 7.092483 6.941578 6.182871 5.608026 8.113973 8.746522 9.720975 11.425741 10.275199 6.744998 6.141848 6.278382 5.009683 2.491072 10.157413 11.282312 11.809518 4.343552 0.000000 6.497685 8.242607 8.291790 5.376213 10.088334 6.864606 8.385424 6.969215 9.103236 8.777903 3.958979 10.896132 6.249299 3.452094 3.450766 11.254841 2.184778 2.187098 1.094918 6.341445 8.781892 8.749791 7.132047 6.241026 9.395606 10.073883 10.596978 11.869888 10.439669 7.268907 6.165119 6.327665 4.341392 4.353208 10.409255 11.816631 11.982162 2.519302 2.522131 0.000000 0.5897940 0.1875270 0.1619513 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= 234 234 235 235 235 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 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= 12880 NPrTT= 64007 LenC2= 11372 LenP2D= 35552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1182.07905971997 -1182.06821812540 0.010841594572 -1182.35587017764 -0.287652052240 -1182.21259369401 0.143276483630 -1182.44548576572 -0.232892071710 -1182.47391539143 -0.028429625712 -1182.47500972541 -0.001094333976 -1182.47522048554 -0.000210760135 -1182.47523725281 -0.000016767262 -1182.47544046703 -0.000203214218 -1182.47544235849 -0.000001891462 -1182.47544176763 0.000000590859 -1182.47544314749 -0.000001379860 -1182.47544322537 -0.000000077880 -1182.47544322703 -0.000000001658 -1182.47544322725 -0.000000000221 -1182.47544322726 -0.000000000008 -1182.47544322722 0.000000000035 -1182.47544323 18 1.178128160966e+03 -6.008670785517e+03 2.030047559624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13417930e+00 -1.14507346e+00 3.14858688e-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 8 7 7 7 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 -0.017445303 -0.030636448 -0.047628717 0.022109601 0.054640469 -0.002646266 0.004895809 0.008380084 -0.026705287 0.006757544 0.025810866 0.018585433 0.006378846 0.013145642 -0.004670214 0.007843607 -0.001016290 0.022132750 -0.001050494 -0.013581979 0.005481176 -0.002086929 0.005749457 0.021731828 -0.013623314 -0.002446156 0.010149046 -0.024107200 -0.050577090 0.017146833 -0.004342063 0.000978473 -0.011822220 0.002561820 0.001413176 0.007517331 -0.002803257 0.011588918 -0.001748856 -0.006359905 0.005333606 -0.000652632 0.000581550 -0.003827877 -0.003092970 -0.000853981 0.003176871 -0.006260269 0.003789952 0.005914866 0.007045067 0.005617370 -0.008122471 -0.002128176 0.010271826 0.000979795 0.005534569 -0.003636937 0.001612047 -0.000791219 0.000496611 0.001958769 0.000628656 0.000952390 0.001829039 -0.001146242 0.003024269 -0.000871690 -0.003385264 -0.006327005 -0.013762624 0.003922568 0.000385684 0.003740032 0.001391421 0.001267625 -0.003359582 -0.004683298 -0.001162507 -0.008286971 0.002728926 0.001805383 0.000187199 -0.002361842 -0.001963691 -0.011996056 0.001318569 0.002225179 -0.002239517 0.001835727 0.003005740 0.000012681 -0.000830064 0.002466404 0.003860628 -0.007481833 -0.003748742 0.002823606 0.000177418 -0.002358021 -0.000809506 -0.001887519 0.004640249 -0.000196102 -0.000909074 -0.004388421 -0.006159444 0.000638525 -0.004120075 0.004694479 -0.001276192 0.000940156 0.002970182 0.003266828 0.002927406 -0.003075321 -0.001644162 0.005432824 0.000164241 0.002519644 0.054640469 0.011496069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.50517389753 -1182.50521135280 -0.000037455267 -1182.50521068634 0.000000666454 -1182.50521152372 -0.000000837375 -1182.50521153492 -0.000000011206 -1182.50521153961 -0.000000004690 -1182.50521153994 -0.000000000324 -1182.50521153998 -0.000000000040 -1182.50521153999 -0.000000000015 -1182.50521154 9 1.177401987590e+03 -5.967588014256e+03 2.009833143286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.105739 -18.712145 -14.034065 -14.021117 -14.013858 -10.010540 -9.949408 -9.942509 -9.941145 -9.934523 -9.927434 -9.925906 -9.917276 -9.894913 -9.894682 -9.891233 -9.889489 -9.887104 -9.886558 -7.704882 -5.730023 -5.723375 -5.712649 -0.943213 -0.864171 -0.855503 -0.830575 -0.756523 -0.739721 -0.688543 -0.680310 -0.667971 -0.664348 -0.647051 -0.601236 -0.587456 -0.560199 -0.539226 -0.530592 -0.520237 -0.504420 -0.500498 -0.466325 -0.454425 -0.426650 -0.419110 -0.414891 -0.404030 -0.401886 -0.388738 -0.386035 -0.384514 -0.373918 -0.368394 -0.363094 -0.361980 -0.349544 -0.340523 -0.337251 -0.332615 -0.327446 -0.324499 -0.320485 -0.315967 -0.305458 -0.302201 -0.293257 -0.285981 -0.245912 -0.213467 -0.208711 -0.202295 -0.199142 -0.193133 -0.164336 -0.030445 -0.025803 -0.018765 0.009798 0.017275 0.048522 0.076094 0.078994 0.085712 0.091215 0.099042 0.107160 0.110273 0.115984 0.117634 0.123178 0.126552 0.133593 0.140659 0.144924 0.148498 0.151595 0.160892 0.166451 0.168267 0.170743 0.171671 0.176622 0.179910 0.191023 0.195411 0.199572 0.205288 0.210668 0.223313 0.225680 0.232542 0.240644 0.245500 0.255719 0.263899 0.267654 0.271427 0.275275 0.283464 0.287935 0.292079 0.294512 0.300374 0.303799 0.317326 0.327492 0.335217 0.343860 0.348102 0.349801 0.358060 0.369173 0.373373 0.377490 0.385177 0.386179 0.392065 0.400994 0.408773 0.415207 0.422941 0.427214 0.431780 0.436916 0.445019 0.449080 0.456269 0.467229 0.479709 0.483952 0.500410 0.501849 0.510387 0.524566 0.533733 0.545047 0.563860 0.580858 0.604573 0.620391 0.627489 0.637005 0.651810 0.653771 0.666812 0.670613 0.695323 0.721996 0.734450 0.743943 0.745308 0.784684 0.790081 0.835451 0.839140 0.859847 0.877633 0.903784 0.911831 0.924281 0.931183 0.933498 0.945645 0.962348 0.970494 0.987916 0.995855 1.002660 1.016295 1.031996 1.042736 1.058925 1.075593 1.079261 1.086304 1.097063 1.105503 1.120104 1.132245 1.150646 1.164320 1.181145 1.188794 1.196237 1.227324 1.239389 1.248037 1.292390 1.325981 1.350514 1.408016 1.437138 1.499888 1.509427 1.543484 1.748824 5.142786 5.187186 5.247557 7.437784 22.295410 22.386143 22.485567 22.527700 22.561344 22.568113 22.568438 22.573571 22.609248 22.626071 22.648455 22.653629 22.696216 22.785944 31.490005 31.530502 31.539883 41.594224 191.674784 121.096425 29.118074 22.048500 22.046106 22.046338 15.959978 15.959042 15.957889 15.957700 15.957731 15.959667 15.957182 15.957462 15.956152 15.955997 15.955053 15.954938 15.957417 15.956247 18.395302 17.453555 17.463452 17.476254 2.257573 1.949472 1.944475 1.995301 1.563351 1.626360 1.565639 1.599335 1.584850 1.644834 1.821684 1.616603 1.707553 1.466731 1.464241 1.505695 1.540790 1.529181 1.293637 1.129753 1.133140 1.282732 1.421654 1.405693 1.026073 1.421710 1.118928 1.348780 1.203968 1.192198 1.373749 1.406467 1.232800 1.322197 1.337299 1.406773 1.848241 1.292432 1.438907 1.168441 1.262482 1.414872 1.178505 1.490461 1.461576 1.357487 1.141906 1.915302 2.003116 2.358042 1.832075 1.549468 2.411600 1.378249 1.643316 2.032372 2.204379 1.300405 1.291028 1.332991 1.213113 1.603562 1.258794 1.125419 1.107378 1.392767 1.610815 1.350788 1.299985 1.373532 1.195742 1.355364 1.328991 1.215234 1.124626 1.154387 1.269240 1.402909 0.948707 1.151569 1.500023 1.349820 1.393096 1.354224 1.373336 1.376199 1.195521 1.444921 1.377144 1.304706 1.597176 1.537461 1.511668 1.438243 1.522337 1.487228 1.760951 1.473145 1.647339 1.378096 1.530945 1.700902 1.498355 1.878717 1.816580 1.541065 1.829492 1.753945 1.692682 1.769578 1.803297 1.559871 2.262629 1.615008 1.785456 2.061048 2.111427 2.317322 1.999400 1.933599 1.962913 1.757690 2.023579 2.322394 3.020308 1.744833 1.740474 1.856080 2.433382 2.484469 2.227599 2.047227 2.297725 2.228768 2.213825 2.304290 2.213793 2.259103 2.945406 2.564333 2.193278 2.509763 2.151587 2.102161 2.375349 2.599209 2.500230 2.626558 2.423030 2.486729 2.691076 2.745174 2.723977 2.854559 2.836649 2.917158 2.944137 2.940133 2.879515 2.880667 2.911645 3.032227 2.865998 2.909663 2.930999 2.904897 2.991020 2.988168 2.675939 2.962288 2.594539 2.725044 2.721943 2.712100 2.751386 2.703455 2.710315 2.785465 2.776754 2.705384 2.697036 2.723752 2.734084 2.828335 2.731096 2.840796 2.797956 2.824292 2.859627 3.515814 3.177310 4.000556 3.882609 5.185143 13.886617 13.839819 13.855492 29.724087 57.410495 57.395622 57.411342 57.409065 57.405399 57.408876 57.397250 57.403015 57.394781 57.379316 57.387624 57.375522 57.396788 57.381003 80.072458 80.073148 80.068646 105.843678 495.239413 1.177401987590D+03 PT9850.800S 2017-11-20T05:15:14.000+01:00 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 O N N N 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 0.337164 -0.295313 -0.159197 -0.542000 -0.406496 -0.508308 -0.468405 -0.377632 -0.399592 0.321204 0.462988 -0.337920 -0.641634 -0.369411 -0.362959 -0.664723 -0.232636 -0.216301 -0.262346 0.316249 0.241297 0.253466 0.235271 0.254123 0.223297 0.233172 0.305950 0.211319 0.256756 0.238640 0.229089 0.264202 0.255256 0.262053 0.236156 0.204283 0.220185 0.226158 0.226783 0.229810 0.00000 -10.01054 -9.94941 -9.94251 -9.94114 -9.93452 -9.92743 -9.92591 -9.91728 -9.89491 -9.89468 -9.89123 -9.88949 -9.88710 -9.88656 -7.70488 -5.73002 -5.72338 -5.71265 -0.94321 -0.86417 -0.85550 -0.83058 -0.75652 -0.73972 -0.68854 -0.68031 -0.66797 -0.66435 -0.64705 -0.60124 -0.58746 -0.56020 -0.53923 -0.53059 -0.52024 -0.50442 -0.50050 -0.46633 -0.45442 -0.42665 -0.41911 -0.41489 -0.40403 -0.40189 -0.38874 -0.38604 -0.38451 -0.37392 -0.36839 -0.36309 -0.36198 -0.34954 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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 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 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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 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 0.74111 1.22724 0.97917 1.00681 1.09228 0.85442 1.80993 1.78793 1.79478 0.20935 0.21341 0.21217 0.84489 0.55526 0.64383 0.86543 0.30779 0.54555 1.13249 0.85924 0.96590 0.86743 1.22536 1.07273 1.08920 0.43544 0.29852 0.39563 1.15915 0.83113 0.81631 0.68470 0.97602 0.96938 1.14560 0.15476 0.09110 0.33376 1.15923 0.83110 0.79924 0.84842 0.97440 0.87502 1.18712 0.22866 0.25435 0.44458 1.15911 0.83125 0.81711 0.71172 0.97975 0.98247 1.15883 0.15462 0.18017 0.44267 1.17445 0.81402 0.71562 0.73737 0.90568 0.86259 0.80125 0.20113 0.10805 0.14025 1.17430 0.81418 0.72316 0.64233 0.82758 0.89477 0.93595 0.05716 0.13418 0.26345 1.17432 0.81420 0.73359 0.62029 0.76403 0.95737 0.91465 0.05047 0.16738 0.14937 1.17433 0.81430 0.73178 0.63973 0.91407 0.80509 0.91015 0.15337 0.07930 0.17519 1.17446 0.81447 0.79086 0.11652 0.84597 0.85446 0.80254 0.06890 0.06253 0.14280 1.17445 0.81410 0.77013 0.29005 0.82064 0.93792 0.79458 -0.06123 -0.21237 0.13752 1.17431 0.81434 0.73207 0.61762 0.88714 0.83310 0.91307 0.13500 0.12468 0.10638 1.17427 0.81433 0.73390 0.70613 0.87209 0.85179 0.95456 0.16176 0.12659 0.21404 1.17433 0.81413 0.74837 0.52967 0.91398 0.90063 0.81589 0.09329 0.12204 0.24295 1.17433 0.81413 0.74881 0.52133 0.89142 0.92294 0.81578 0.08947 0.16060 0.24869 1.17427 0.81438 0.72821 0.66920 0.92491 0.90797 0.86822 0.23308 0.19815 0.13146 1.17443 0.81412 0.75506 0.53164 0.89264 0.93219 0.77550 0.01442 0.11945 0.21705 1.17443 0.81413 0.75603 0.52093 0.90108 0.92363 0.77521 0.07799 0.05720 0.21420 1.17438 0.81422 0.75091 0.52357 0.91050 0.90083 0.80396 0.15673 -0.01139 0.24286 0.51365 0.19052 0.51195 0.24892 0.51115 0.24160 0.51234 0.24762 0.50657 0.20052 0.51279 0.25158 0.51537 0.25619 0.49966 0.19175 0.51536 0.27763 0.50684 0.23260 0.51081 0.26136 0.51109 0.25965 0.50731 0.22915 0.51764 0.23671 0.51275 0.24469 0.50929 0.25949 0.51091 0.28973 0.50913 0.27552 0.51665 0.26382 0.51680 0.26494 0.51619 0.25918 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 O N N N 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 0.308644 -0.341942 -0.161923 -0.602123 -0.417715 -0.460411 -0.467064 -0.345678 -0.397319 0.326482 0.534196 -0.337726 -0.609476 -0.355280 -0.387505 -0.649845 -0.226508 -0.214833 -0.266573 0.295832 0.239129 0.247249 0.240041 0.292910 0.235627 0.228447 0.308593 0.207012 0.260561 0.227826 0.229262 0.263541 0.245650 0.242558 0.231226 0.199358 0.215341 0.219537 0.218267 0.224633 0.00000 -1.26894018e+00 -1.40036890e+00 -4.23560937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2253 -3.5594 -1.0766 4.9225 -110.5246 -110.3274 -128.8077 5.8275 9.6005 -6.0641 6.0287 6.2258 -12.2545 5.8275 9.6005 -6.0641 -73.3205 9.3397 1.7466 1.3753 -5.2568 10.5689 -3.3228 0.3876 2.4667 8.1787 -6229.2250 -1784.1537 -721.1553 -143.5856 171.1390 -58.8752 10.8247 14.0705 -1.4778 -1346.7117 -1332.0955 -440.3069 37.1551 31.4473 -27.6070 0 -1182.5052115 4.584E-9 1.096E-5 4.4821747,4.6287359,-9.1109105,4.3326394,7.1377003,-4.5085014 C01 [X(C14H21N3O1S1)] -1.2689402 -1.4003689 -0.4235609 @ -0.000003056 0.000004353 0.000002509 0.000001657 -0.000024363 -0.000001686 0.000009988 -0.000001273 -0.000002005 0.000018622 0.000023174 0.000000186 0.000000286 -0.000019109 0.000007063 -0.000007154 -0.000020317 -0.000008290 0.000033717 0.000021156 0.000009958 -0.000018390 0.000006200 -0.000010059 -0.000015160 0.000012333 0.000000341 0.000029561 0.000025019 0.000001065 -0.000043319 -0.000023363 -0.000032083 -0.000017714 0.000003181 -0.000004833 -0.000008752 -0.000023320 0.000020224 0.000022309 0.000008283 0.000007239 0.000004191 0.000012173 0.000004224 -0.000000900 -0.000004292 0.000015309 -0.000010973 0.000002396 -0.000004705 -0.000003478 0.000010643 -0.000005619 0.000010333 0.000004301 0.000000253 0.000006601 0.000008163 0.000004613 -0.000000277 -0.000007700 -0.000005108 -0.000001848 -0.000005898 -0.000003513 0.000012295 -0.000005572 0.000005991 0.000000177 0.000005043 0.000003467 0.000000382 -0.000000331 0.000002647 0.000003477 -0.000005966 0.000000757 -0.000003763 -0.000001835 -0.000001007 -0.000002017 -0.000005243 0.000007594 0.000000446 -0.000016016 0.000004346 0.000001691 0.000001840 -0.000006136 -0.000004831 0.000005494 -0.000002457 0.000001143 0.000004672 -0.000000544 -0.000007170 0.000003830 0.000001472 0.000006725 0.000002043 -0.000000316 -0.000001454 -0.000002283 0.000000243 -0.000001526 -0.000005894 0.000001507 -0.000003823 -0.000005837 0.000001481 -0.000006104 0.000006204 -0.000003910 -0.000000230 0.000002829 -0.000004343 -0.000001663 0.000005287 -0.000005879 258.23429999999985 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211125 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.23429999999985 0 1 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12894.inp" -scrdir="/scratch/" chk=000211125-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211125 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 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 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 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| 0.000203 0.000042 0.087481 0.027386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.314254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.8476428331 240 552 240 75 75 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 0 258.23429999999985 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756171 0.000000 3.372465 2.337208 0.000000 1.777647 4.244227 3.787067 0.000000 5.124864 2.344112 2.360769 5.296814 0.000000 1.946721 4.200245 2.362668 2.927043 4.640934 0.000000 2.807948 4.683990 2.389746 4.170298 4.355480 1.547018 0.000000 2.892102 2.832623 1.478368 3.101821 3.737634 1.532029 2.423234 0.000000 3.350007 3.716026 1.481328 4.378307 2.870662 2.444012 1.553759 2.459882 0.000000 4.288416 1.276328 1.393825 4.265584 1.397728 3.638037 3.748178 2.495664 2.560026 0.000000 2.792016 5.061373 4.801306 1.417372 6.473596 3.612198 5.063050 3.774171 5.503782 5.302972 0.000000 6.324761 2.850674 3.734663 6.232380 1.470846 6.008850 5.818957 4.991865 4.334337 2.499999 7.373197 0.000000 2.790658 3.576474 3.778642 1.476829 4.631095 3.825173 4.830433 3.541933 4.547969 3.763390 2.516739 5.287025 0.000000 4.114086 5.269724 5.605309 2.463700 7.008975 4.815506 6.282537 4.620866 6.535990 5.816818 1.428804 7.687295 2.886912 0.000000 3.112400 6.112968 5.463938 2.485096 7.422226 3.713473 5.158304 4.254276 5.965448 6.225942 1.426352 8.466873 3.835264 2.450766 0.000000 6.537334 3.804419 4.629472 6.385039 2.516308 6.665757 6.503296 5.850317 5.047779 3.502542 7.609200 1.544259 5.246211 7.882997 8.794866 0.000000 5.254052 6.430274 6.793298 3.754970 8.303021 5.808279 7.333606 5.658533 7.737743 7.053123 2.463983 8.974546 4.297682 1.411198 2.817837 9.228871 0.000000 4.518016 7.132292 6.677618 3.768101 8.651227 4.940416 6.404088 5.365797 7.265284 7.391085 2.462666 9.644782 4.978488 2.820433 1.408800 10.011871 2.431659 0.000000 5.437305 7.287142 7.278891 4.281306 9.060049 5.879327 7.404493 5.995388 8.074395 7.770877 2.864061 9.888985 5.183423 2.459502 2.458035 10.223318 1.412675 1.415106 0.000000 2.503933 5.013735 3.330559 3.355822 5.667012 1.100862 2.236196 2.210617 3.426355 4.591012 3.631651 7.024831 4.500742 4.853813 3.331004 7.731974 5.619555 4.383504 5.441312 0.000000 3.775194 5.184236 2.930028 5.050931 4.888042 2.173879 1.106052 2.844431 2.201960 4.281382 5.777972 6.351160 5.768833 6.965084 5.719723 7.211748 7.904093 6.840868 7.867363 2.462014 0.000000 2.828892 5.575757 3.313149 4.475953 5.031122 2.230536 1.104470 3.398753 2.219319 4.591919 5.404297 6.468247 5.207743 6.724008 5.385884 6.962766 7.775551 6.660977 7.767274 2.756876 1.784318 0.000000 3.850591 3.250647 2.149101 4.028528 4.279533 2.177728 2.893014 1.110259 3.070250 3.050531 4.438907 5.489149 4.524389 5.176719 4.732478 6.544713 6.027715 5.654427 6.254364 2.436821 2.889839 3.951552 0.000000 2.957042 2.509571 2.133317 2.506131 3.993414 2.220576 3.387041 1.101463 3.322723 2.638820 3.046052 5.037237 2.804506 3.669039 3.785926 5.776641 4.742220 4.832739 5.254636 2.758775 3.910891 4.249302 1.782273 0.000000 3.234234 4.023897 2.141685 4.310983 2.855360 2.999519 2.205409 3.178004 1.109549 2.856441 5.594444 4.200610 4.309232 6.631384 6.162493 4.580284 7.918463 7.532075 8.329799 4.044354 3.070311 2.413086 3.988541 3.822201 0.000000 4.435042 4.192694 2.158941 5.471087 2.947388 3.354579 2.207378 3.244948 1.108765 2.977041 6.566038 4.349752 5.579078 7.565445 6.989423 5.214729 8.743538 8.253444 9.066920 4.211463 2.390165 2.794908 3.573469 4.176405 1.800853 0.000000 5.140067 3.251876 2.540564 5.634963 1.019689 4.641611 4.029727 4.016204 2.476092 2.105304 6.883105 2.151806 5.118238 7.580008 7.718336 2.929583 8.891190 9.007540 9.550344 5.684986 4.539815 4.568833 4.568920 4.480664 2.336256 2.333705 0.000000 7.208898 3.695601 4.390734 7.243651 2.112992 6.724343 6.352674 5.711148 4.830894 3.270781 8.380959 1.107843 6.364529 8.725186 9.419634 2.188817 9.991029 10.597478 10.872964 7.721117 6.752837 7.002574 6.075122 5.883918 4.769760 4.591847 2.473387 0.000000 6.516121 2.350818 3.901146 6.153917 2.069881 6.141185 6.192889 4.932035 4.819552 2.522487 7.148540 1.103087 5.154636 7.282905 8.295444 2.184645 8.496802 9.372074 9.478623 7.084567 6.689879 6.952457 5.335665 4.796919 4.833164 4.932125 2.984142 1.786884 0.000000 2.712620 3.511469 3.442261 2.104042 3.983408 3.804914 4.478367 3.611291 3.977337 3.385926 3.407971 4.665231 1.100127 3.965092 4.585864 4.484198 5.374330 5.842493 6.188660 4.666385 5.493492 4.760724 4.681911 3.148316 3.525385 4.973363 4.345054 5.724011 4.742497 0.000000 3.563811 4.455678 4.872865 2.133034 5.519716 4.835526 5.859030 4.625990 5.599641 4.754194 2.797484 5.995237 1.107546 2.814431 4.143655 5.734182 4.143061 5.131239 5.150054 5.428353 6.821263 6.141445 5.579054 3.827624 5.261201 6.630784 6.026577 7.097089 5.822713 1.790850 0.000000 3.487652 2.742438 3.530576 2.155515 4.247890 4.008282 5.042497 3.293847 4.605149 3.251781 2.902812 4.781139 1.108183 2.953274 4.252913 4.937742 4.298662 5.269276 5.306633 4.679430 5.863755 5.621835 4.135566 2.389240 4.546495 5.542133 4.915750 5.850005 4.450344 1.784304 1.806975 0.000000 4.477917 4.814368 5.545923 2.705731 6.605984 5.211195 6.586399 4.781026 6.583006 5.495565 2.195920 7.100385 2.522442 1.093051 3.449974 7.203557 2.165124 3.913226 3.439707 5.445640 7.326106 7.078018 5.398667 3.738982 6.602305 7.586472 7.267065 8.160492 6.630605 3.611785 2.276861 2.387922 0.000000 2.650919 6.344908 5.286246 2.719215 7.358381 3.227025 4.521152 4.135340 5.527920 6.239095 2.180896 8.526182 4.189221 3.443228 1.094817 8.871935 3.912529 2.176019 3.448200 2.740630 5.057337 4.598659 4.629057 3.944493 5.722270 6.524589 7.512522 9.428782 8.482924 4.720321 4.630254 4.719399 4.358965 0.000000 5.905728 3.549080 4.474126 5.574300 2.793759 6.278319 6.322993 5.519123 4.999444 3.405083 6.777578 2.188820 4.333012 6.991043 8.021306 1.104204 8.345077 9.217546 9.378371 7.325308 7.138916 6.750533 6.322824 5.288433 4.466675 5.395277 3.311925 3.104909 2.517109 3.599794 4.713842 4.090044 6.275691 8.163972 0.000000 6.607910 4.550863 4.877292 6.715154 2.808623 6.808000 6.432912 6.197473 4.965835 3.975107 8.029995 2.205848 5.680618 8.455461 9.139226 1.106333 9.837885 10.425518 10.756989 7.902945 7.158148 6.746304 6.938914 6.267126 4.339366 5.048323 2.827037 2.568936 3.113353 4.771221 6.181451 5.555428 7.851991 9.097373 1.791879 0.000000 7.572125 4.519230 5.633368 7.290019 3.463053 7.710756 7.586233 6.814694 6.121345 4.415922 8.455894 2.189990 6.058449 8.594260 9.697828 1.105962 9.904099 10.867150 10.977446 8.762042 8.266520 8.065810 7.455528 6.668639 5.682176 6.235414 3.916743 2.515957 2.540034 5.372529 6.432418 5.674053 7.824474 9.843142 1.790779 1.788352 0.000000 6.228891 6.857044 7.525576 4.626919 8.855056 6.760689 8.278888 6.451268 8.571263 7.624787 3.449667 9.382872 4.911773 2.165253 3.914214 9.605203 1.096444 3.430048 2.178450 6.617135 8.845357 8.768763 6.778042 5.463696 8.744173 9.555638 9.524317 10.400026 8.807297 6.009187 4.622095 4.775849 2.472788 5.008917 8.704700 10.294706 10.182544 0.000000 5.095029 8.005761 7.342477 4.646447 9.435220 5.393160 6.766133 5.992680 7.801327 8.180565 3.448340 10.507067 5.950695 3.916841 2.164353 10.918624 3.429758 1.096470 2.180780 4.663101 7.092483 6.941578 6.182871 5.608026 8.113973 8.746522 9.720975 11.425740 10.275198 6.744998 6.141848 6.278382 5.009683 2.491071 10.157413 11.282312 11.809518 4.343552 0.000000 6.497685 8.242606 8.291790 5.376213 10.088334 6.864607 8.385425 6.969216 9.103236 8.777903 3.958979 10.896132 6.249300 3.452094 3.450767 11.254841 2.184779 2.187098 1.094918 6.341446 8.781892 8.749791 7.132048 6.241027 9.395606 10.073884 10.596979 11.869888 10.439669 7.268908 6.165120 6.327666 4.341392 4.353209 10.409256 11.816632 11.982162 2.519302 2.522131 0.000000 C14H21N3OS 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 0 258.23429999999985 AuxInfo=1/0/N:16,13,12,19,17,18,14,15,7,9,8,11,6,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,14.3,18.1/rA:40SO1NNNCCCCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s3s6;s3s7;s2s3s5;s4;s5;s4;s11;s11;s12;s14;s15;s17s18;s6;s7;s7;s8;s8;s9;s9;s5;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5897940 0.1875270 0.1619512 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= 12880 NPrTT= 64007 LenC2= 11372 LenP2D= 35552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1182.09676120875 -1181.40766480870 0.689096400051 -1182.13973032306 -0.732065514358 -1182.49542213841 -0.355691815347 -1182.49930287588 -0.003880737478 -1182.50461840537 -0.005315529490 -1182.50510999686 -0.000491591482 -1182.50524247340 -0.000132476540 -1182.50525623022 -0.000013756827 -1182.50526263107 -0.000006400841 -1182.50526893141 -0.000006300343 -1182.50518486644 0.000084064972 -1182.50518650710 -0.000001640662 -1182.50518586806 0.000000639034 -1182.50518742110 -0.000001553035 -1182.50518751740 -0.000000096297 -1182.50518752039 -0.000000002997 -1182.50518752057 -0.000000000178 -1182.50518752057 0.000000000006 -1182.50518752059 -0.000000000023 -1182.50518752 20 1.177402141297e+03 -5.967588154475e+03 2.009833182824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.58D+02 1.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.69D+01 2.61D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.12D-01 9.87D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.34D-05 7.61D-04. 70 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.80D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.52D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.20D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.208 -10.490 199.676 -24.380 3.433 134.434 382.176 -25.192 383.661 -61.096 21.612 242.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4547.300S 2017-11-20T05:34:19.000+01:00 -88.10573 -18.71215 -14.03406 -14.02112 -14.01386 -10.01055 -9.94941 -9.94251 -9.94114 -9.93453 -9.92743 -9.92590 -9.91728 -9.89491 -9.89468 -9.89123 -9.88949 -9.88710 -9.88655 -7.70488 -5.73002 -5.72337 -5.71264 -0.94322 -0.86417 -0.85550 -0.83058 -0.75652 -0.73972 -0.68854 -0.68031 -0.66797 -0.66435 -0.64705 -0.60124 -0.58745 -0.56020 -0.53923 -0.53059 -0.52024 -0.50442 -0.50050 -0.46632 -0.45442 -0.42665 -0.41911 -0.41489 -0.40403 -0.40189 -0.38874 -0.38604 -0.38451 -0.37392 -0.36839 -0.36309 -0.36198 -0.34954 -0.34052 -0.33725 -0.33262 -0.32745 -0.32450 -0.32048 -0.31597 -0.30546 -0.30220 -0.29325 -0.28598 -0.24591 -0.21347 -0.20871 -0.20230 -0.19914 -0.19314 -0.16433 -0.03044 -0.02580 -0.01876 0.00980 0.01727 0.04852 0.07610 0.07900 0.08571 0.09121 0.09904 0.10716 0.11028 0.11598 0.11763 0.12318 0.12655 0.13359 0.14066 0.14492 0.14850 0.15159 0.16089 0.16644 0.16826 0.17074 0.17167 0.17662 0.17991 0.19102 0.19541 0.19957 0.20529 0.21067 0.22332 0.22568 0.23255 0.24063 0.24550 0.25572 0.26390 0.26766 0.27142 0.27527 0.28346 0.28792 0.29208 0.29452 0.30039 0.30381 0.31733 0.32749 0.33522 0.34386 0.34809 0.34979 0.35807 0.36917 0.37337 0.37748 0.38518 0.38618 0.39207 0.40100 0.40877 0.41520 0.42294 0.42724 0.43181 0.43693 0.44502 0.44909 0.45626 0.46722 0.47970 0.48395 0.50041 0.50185 0.51039 0.52457 0.53373 0.54504 0.56385 0.58085 0.60458 0.62040 0.62749 0.63702 0.65182 0.65377 0.66682 0.67061 0.69533 0.72200 0.73446 0.74395 0.74532 0.78469 0.79008 0.83545 0.83914 0.85984 0.87763 0.90379 0.91183 0.92429 0.93118 0.93350 0.94565 0.96235 0.97049 0.98792 0.99586 1.00267 1.01629 1.03200 1.04274 1.05893 1.07559 1.07926 1.08631 1.09706 1.10551 1.12011 1.13224 1.15065 1.16432 1.18115 1.18880 1.19624 1.22732 1.23939 1.24804 1.29239 1.32598 1.35052 1.40801 1.43713 1.49989 1.50942 1.54348 1.74880 5.14279 5.18718 5.24757 7.43780 22.29542 22.38613 22.48557 22.52770 22.56134 22.56812 22.56844 22.57358 22.60925 22.62607 22.64846 22.65363 22.69622 22.78595 31.49000 31.53050 31.53989 41.59422 191.67479 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 O N N N 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 0.308649 -0.341927 -0.161832 -0.602129 -0.417688 -0.460393 -0.466997 -0.345694 -0.397390 0.326384 0.534235 -0.337655 -0.609552 -0.355271 -0.387525 -0.649890 -0.226504 -0.214842 -0.266587 0.295830 0.239105 0.247234 0.240025 0.292920 0.235630 0.228455 0.308597 0.207005 0.260546 0.227856 0.229267 0.263541 0.245632 0.242580 0.231237 0.199360 0.215348 0.219532 0.218267 0.224639 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 S O N N N C C C C C C C C C C C C C C 0.308649 -0.341927 -0.161832 -0.602129 -0.109091 -0.164563 0.019342 0.187251 0.066695 0.326384 0.534235 0.129896 0.111113 -0.109640 -0.144945 -0.003945 -0.006972 0.003426 -0.041948 0.00000 -1.32067878e+00 1.33821436e+00 4.64475442e-01 2.48208128e+02 -1.04895158e+01 1.99676178e+02 -2.43804364e+01 3.43286785e+00 1.34433894e+02 -18.6435 -9.6261 -7.1964 0.0007 0.0016 0.0020 15.1603 19.6297 29.5102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0893 19.1596 29.3265 34.6689 43.1486 77.5758 84.4953 123.5233 143.9201 154.9015 167.6027 195.1036 207.4082 217.6075 228.3861 252.1596 292.3235 325.6661 331.6533 335.4831 367.1235 412.5930 414.0947 438.0685 461.6175 488.9888 510.6426 518.2627 520.0444 613.4530 653.2485 693.9515 694.6372 706.1493 730.5959 757.2150 776.7156 823.1714 829.6252 833.8688 861.7901 884.3175 889.3637 906.7650 946.9385 961.1158 976.2971 977.0401 978.8984 1016.9785 1025.1904 1052.3390 1068.0263 1071.5645 1083.8929 1089.4907 1114.4486 1132.0732 1146.6678 1159.6295 1162.7249 1170.5837 1179.0283 1192.4626 1194.0422 1198.7762 1228.3253 1264.9309 1286.8199 1297.9806 1303.2241 1320.4870 1325.6862 1335.5200 1348.0510 1372.1529 1380.1988 1383.2962 1436.8563 1446.2526 1460.7233 1461.8405 1469.4111 1474.9405 1477.8975 1478.7861 1484.4765 1487.8630 1493.1364 1507.0006 1578.5377 1600.0986 1612.7216 2950.6960 2953.7639 2960.8038 2977.7264 2988.1648 2993.4243 3007.4997 3032.5768 3063.3990 3067.3162 3080.5808 3081.5475 3086.9510 3093.0938 3114.9794 3121.7993 3129.5618 3149.4773 3161.4063 3175.5496 3565.7970 4.2306 3.7770 3.6467 3.3272 3.8922 4.8427 4.9835 3.4609 2.9971 2.6135 2.7844 1.3999 3.6643 3.8830 1.3908 2.4602 3.1785 3.0450 2.8259 3.6347 2.8802 2.9747 2.8241 2.6536 1.7532 5.4414 2.9236 4.5622 3.9470 6.3653 6.1363 2.4042 2.1821 9.9946 3.0396 1.7772 1.9458 1.2628 1.8088 3.7400 2.1155 1.4840 2.2221 2.5964 1.7894 1.3661 2.3820 1.9980 1.6240 3.2703 2.3995 1.5342 2.5985 2.1258 1.9452 1.6927 1.2660 1.6009 1.6271 1.3067 1.3527 1.1141 2.7175 1.9796 1.1438 1.7942 1.3808 1.4535 1.1565 2.7969 1.4497 1.3794 1.6101 1.5048 1.5868 1.7841 6.3493 1.2222 1.3953 1.8314 1.1306 1.0850 1.0516 1.0552 1.0876 1.1891 1.6282 1.2670 1.0947 1.7738 6.2166 5.5814 6.1406 1.0568 1.0375 1.0713 1.0358 1.0669 1.0947 1.0725 1.1025 1.0977 1.1031 1.0893 1.0966 1.0900 1.1014 1.0956 1.0846 1.0889 1.0925 1.0972 1.0959 1.0769 0.0006 0.0008 0.0018 0.0024 0.0043 0.0172 0.0210 0.0311 0.0366 0.0369 0.0461 0.0314 0.0929 0.1083 0.0427 0.0922 0.1600 0.1903 0.1831 0.2410 0.2287 0.2984 0.2853 0.3000 0.2201 0.7666 0.4492 0.7220 0.6289 1.4113 1.5428 0.6821 0.6204 2.9364 0.9559 0.6004 0.6916 0.5042 0.7335 1.5322 0.9257 0.6837 1.0356 1.2578 0.9454 0.7435 1.3377 1.1237 0.9169 1.9928 1.4858 1.0010 1.7464 1.4381 1.3464 1.1838 0.9264 1.2088 1.2605 1.0353 1.0775 0.8994 2.2257 1.6585 0.9609 1.5191 1.2275 1.3702 1.1283 2.7763 1.4506 1.4171 1.6672 1.5814 1.6990 1.9791 7.1262 1.3780 1.6972 2.2570 1.4214 1.3662 1.3378 1.3524 1.3997 1.5321 2.1139 1.6525 1.4380 2.3735 9.1267 8.4195 9.4099 5.4213 5.3335 5.5331 5.4113 5.6130 5.7793 5.7155 5.9737 6.0695 6.1150 6.0908 6.1351 6.1198 6.2082 6.2632 6.2275 6.2835 6.3848 6.4607 6.5114 8.0674 0.1675 0.5501 1.0708 1.1637 0.0364 6.3826 7.8793 1.3424 3.9579 2.7293 1.2069 4.7894 1.8072 1.0616 4.2618 0.9894 6.9395 19.2913 1.4827 0.4962 1.6357 1.7124 11.0631 38.8105 65.5165 2.5523 8.4914 6.7693 6.9485 0.2913 1.9122 11.6916 26.5152 17.0743 4.5590 80.8938 9.2552 0.5896 0.9407 53.4883 4.0742 8.0419 6.1576 8.5282 2.1336 0.0767 17.0048 0.9608 1.2530 6.3984 19.4600 5.7150 9.5062 0.9971 9.9370 26.3159 2.8096 4.4588 1.3950 3.6036 1.9996 1.2180 68.0297 42.3035 9.5466 7.1431 41.0025 27.9303 21.1909 88.4758 27.3622 2.2285 43.4248 103.1510 21.2690 86.5917 13.0123 22.8907 0.8846 3.6180 61.7118 24.3014 13.8503 19.5600 31.8041 109.8028 171.6534 66.1629 29.1119 255.3406 6.0946 198.6394 152.7471 58.7089 44.0852 34.6979 29.0402 66.9249 15.3990 64.3309 26.1262 14.4288 18.3484 29.9190 39.6971 1.5135 36.7664 14.1585 5.7894 15.0311 23.1429 32.8904 8.1543 8.4220 16 8 7 7 7 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 0.01 0.08 0.01 0.08 0.03 -0.03 0.03 0.03 -0.01 -0.05 0.05 0.03 0.06 -0.03 -0.01 0.00 0.08 0.01 -0.03 0.05 0.01 0.03 0.07 0.00 0.00 0.01 0.01 0.06 0.01 -0.02 -0.07 0.00 0.01 0.11 -0.06 0.00 -0.09 0.09 0.05 -0.13 -0.02 0.02 -0.04 -0.04 -0.02 0.28 -0.16 -0.03 -0.14 -0.08 0.00 -0.05 -0.09 -0.04 -0.11 -0.11 -0.03 -0.01 0.10 0.02 -0.04 0.05 0.02 -0.05 0.05 0.02 0.03 0.08 0.01 0.05 0.08 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.05 0.02 0.06 -0.07 0.11 0.07 0.00 -0.09 -0.06 0.12 0.08 -0.11 0.07 0.05 -0.13 0.10 0.06 -0.16 0.00 0.04 0.00 -0.03 -0.03 0.33 -0.14 -0.15 0.32 -0.23 0.06 0.32 -0.19 -0.03 -0.19 -0.09 0.01 -0.03 -0.12 -0.06 -0.12 -0.15 -0.04 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0.01 0.01 -0.08 -0.05 0.02 -0.03 -0.01 0.05 0.05 -0.01 0.11 -0.03 -0.03 0.14 -0.01 -0.01 0.13 -0.12 0.15 0.04 -0.19 0.13 -0.20 0.02 0.07 -0.02 0.03 0.10 0.14 0.11 -0.05 0.08 0.10 -0.03 0.24 -0.01 0.04 -0.23 -0.01 -0.24 -0.27 0.05 -0.24 -0.02 -0.06 -0.12 -0.23 0.10 -0.07 0.25 -0.01 -0.01 -0.22 0.04 -0.06 0.02 -0.03 -0.03 0.05 -0.06 -0.04 0.07 0.02 -0.03 -0.01 0.02 -0.03 0.11 -0.05 0.08 -0.04 0.05 -0.09 0.00 0.08 -0.03 -0.09 0.04 -0.11 0.03 0.04 0.03 -0.09 -0.03 0.00 0.01 0.00 0.01 0.05 -0.09 0.11 -0.02 0.04 -0.04 0.12 0.00 0.02 -0.02 -0.02 0.02 0.05 0.13 -0.04 -0.07 -0.03 0.06 -0.09 -0.04 0.06 -0.02 -0.05 0.08 -0.09 0.09 -0.15 0.00 0.14 -0.06 -0.13 0.08 0.01 -0.12 0.08 -0.15 0.02 0.00 -0.12 0.08 -0.01 0.09 -0.08 0.08 0.05 -0.15 -0.02 0.10 -0.05 -0.15 0.20 0.18 -0.24 0.16 -0.18 0.07 -0.06 0.18 0.08 -0.05 0.07 -0.01 -0.01 0.12 0.01 0.01 -0.02 -0.02 0.01 0.10 0.19 -0.12 -0.28 0.28 -0.11 0.08 0.10 -0.02 -0.06 -0.03 0.07 -0.14 -0.06 0.07 -0.02 -0.07 0.10 -0.15 0.05 0.08 -0.05 -0.06 -0.02 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