Gaussian 09 GINC-KIMIK2075 CBGUSER 000180214 EM64L-G09RevD.01 6-Oct-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 234.2095999999999 0 1 AuxInfo=1/0/N:17,9,10,14,15,7,8,12,13,16,5,6,11,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,15.1,16.1/rA:36SO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s1;s11;s11;s12;s13;s14s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24698.inp" -scrdir="/scratch/" chk=000180214.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 000180214 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 3 4 11 5 6 7 9 18 8 10 19 8 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 32 16 33 17 34 35 36 1.4532 1.4547 1.7052 1.7297 1.4931 1.4994 1.5492 1.5301 1.1195 1.5512 1.53 1.1208 1.5371 1.1039 1.1012 1.1033 1.102 1.1043 1.0931 1.096 1.0944 1.0944 1.1033 1.3991 1.3981 1.3947 1.0974 1.3956 1.0947 1.4061 1.088 1.4056 1.0878 1.4923 1.1012 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 20 6 6 6 7 7 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 16 16 16 34 34 35 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 5 6 6 7 9 18 9 18 18 8 10 19 10 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 17 17 34 35 36 35 36 36 118.7951 106.3928 110.0253 110.0304 107.7345 102.6879 122.5701 121.173 111.099 103.7736 113.5968 107.6829 111.3964 110.7634 109.4708 105.2275 110.246 109.975 112.5474 109.8517 108.9414 105.9562 110.1789 111.8977 110.5261 111.6795 106.6592 106.7911 110.2009 111.6874 110.778 111.0725 106.3666 112.0538 111.5234 111.9161 107.417 105.7937 107.8232 111.1513 111.9666 110.6504 108.0455 106.95 107.8752 119.812 120.3315 119.8504 120.271 119.8576 119.8704 120.2491 120.1516 119.5988 120.0278 119.8785 120.093 120.0421 119.8804 120.077 119.5585 120.2108 120.2274 110.6762 112.492 112.5072 106.9861 106.999 106.8465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 4 4 4 10 10 10 19 19 19 4 4 4 8 8 8 19 19 19 5 5 5 20 20 20 21 21 21 1 1 13 13 1 1 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 9 18 7 9 18 8 10 19 8 10 19 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 7 22 23 7 22 23 7 22 23 27 28 29 27 28 29 27 28 29 6 22 23 6 22 23 6 22 23 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 17 15 17 14 17 14 17 34 35 36 34 35 36 167.8744 15.5364 37.9583 -114.3798 -76.524 131.138 -135.499 43.5972 -4.5936 174.5026 111.5492 -69.3546 -178.9072 -57.7777 63.6245 -24.1061 97.0233 -141.5745 166.8711 -71.5298 48.615 11.6651 133.2642 -106.591 26.7807 -92.7974 148.7198 -95.815 144.6069 26.1241 142.0836 22.5055 -95.9773 55.5484 176.0083 -63.1061 172.3049 -67.2352 53.6503 -64.8497 55.6102 176.4957 5.876 -114.5125 127.4887 -114.2129 125.3986 7.3998 124.2151 3.8266 -114.1723 -175.8603 -54.9161 65.4625 -58.7146 62.2296 -177.3918 63.3738 -175.6819 -55.3033 -20.3536 99.6644 -142.3544 98.9965 -140.9855 -23.0043 -142.4323 -22.4143 95.567 179.4745 -0.1558 0.3739 -179.2564 -179.461 0.2892 -0.3651 179.3851 -0.2679 -179.9691 179.3624 -0.3388 0.2505 179.9873 -179.501 0.2357 0.1514 179.4922 179.852 -0.8072 -0.1427 -179.4834 -179.8789 0.7804 -89.6213 29.997 150.7338 89.7151 -150.6667 -29.9299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9567 LenP2D= 30681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.97D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00057 0.00147 0.00334 0.00378 0.00588 0.00857 0.01068 0.01485 0.01772 0.01907 0.02075 0.02094 0.02117 0.02122 0.02136 0.02191 0.02797 0.02847 0.03849 0.04238 0.04916 0.05016 0.05425 0.05595 0.05695 0.05708 0.05735 0.05930 0.06348 0.06627 0.06830 0.07086 0.07113 0.07213 0.07424 0.09694 0.10025 0.11276 0.11813 0.13121 0.13310 0.13933 0.14832 0.15716 0.15819 0.15965 0.15983 0.15986 0.16007 0.16038 0.16071 0.16133 0.16215 0.16406 0.16825 0.17121 0.17452 0.18966 0.19592 0.22091 0.22425 0.23161 0.24253 0.24983 0.25115 0.25832 0.26062 0.28114 0.28419 0.29395 0.29619 0.30650 0.31545 0.32026 0.33043 0.33236 0.33329 0.33406 0.33502 0.33522 0.33611 0.33800 0.33857 0.33967 0.33986 0.34288 0.34321 0.34399 0.34476 0.34611 0.35039 0.35124 0.38150 0.39562 0.41446 0.42342 0.45340 0.45493 0.47401 0.48440 0.86444 RFO step: Lambda=-8.16726411D-09. 1 2 0.00064119 0.00000028 0.00000026 0.00000008 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 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 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 3.07983 3.09882 3.50614 3.56643 2.84900 2.87547 2.93115 2.92733 2.09021 2.95120 2.90988 2.09379 2.93760 2.08673 2.08525 2.08658 2.08428 2.08192 2.08996 2.08711 2.09073 2.08876 2.08260 2.64902 2.65536 2.67303 2.06938 2.66544 2.06766 2.68048 2.07081 2.68849 2.07194 2.86873 2.08905 2.08429 2.09083 2.06316 1.83386 1.91884 2.02953 1.85673 1.73265 2.05207 2.01473 1.94443 1.71963 2.04790 1.87861 1.95436 1.94641 1.90983 1.78589 1.92295 1.93268 1.97929 1.93563 1.90520 1.80560 1.91703 1.94548 1.92919 1.96969 1.89574 1.83434 1.93250 1.93410 1.92587 1.95550 1.88220 1.95116 1.89945 1.94793 1.89919 1.87432 1.89032 1.92040 1.92588 1.92257 1.89533 1.89632 1.90281 2.05899 2.07015 2.15282 2.05635 2.09454 2.13215 2.05529 2.10535 2.12254 2.11419 2.08261 2.08637 2.11548 2.08294 2.08476 2.07215 2.11154 2.09940 1.94332 1.94884 1.93674 1.88420 1.86831 1.87903 3.04492 0.69261 0.72772 -1.62458 -1.25392 2.67696 -2.34884 0.74152 -0.09546 2.99490 2.01713 -1.17570 -3.01761 -0.91917 1.24263 -0.63551 1.46293 -2.65846 2.65966 -1.51351 0.59594 0.26018 2.37020 -1.80354 0.74832 -1.31145 2.86973 -1.41835 2.80506 0.70306 2.71807 0.65829 -1.44371 1.05755 -3.12738 -1.04216 3.02747 -1.15745 0.92777 -1.08838 1.00988 3.09510 0.23386 -1.84569 2.34966 -1.83676 2.36688 0.27904 2.29548 0.21594 -1.87190 -3.12839 -1.03728 1.06453 -1.13860 0.95251 3.05432 1.02896 3.12007 -1.06131 -0.62891 1.45507 -2.73063 1.42237 -2.77684 -0.67935 -2.73395 -0.64998 1.44751 3.10235 -0.02216 0.01461 -3.10991 -3.10177 0.03654 -0.01435 3.12396 -0.00642 3.14133 3.11770 -0.01773 0.00590 -3.13999 -3.13238 0.00491 -0.00127 -3.12823 3.13415 0.00720 0.00153 3.12859 -3.13576 -0.00870 -2.22812 -0.12058 1.97585 0.92834 3.03588 -1.15088 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00011 -0.00012 -0.00010 -0.00013 -0.00013 0.00010 0.00013 0.00011 0.00005 0.00008 0.00006 0.00009 0.00012 0.00009 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 -0.00008 -0.00012 -0.00011 -0.00013 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00013 -0.00002 -0.00002 0.00010 0.00010 0.00002 -0.00001 -0.00009 0.00007 0.00010 -0.00005 -0.00002 -0.00001 -0.00008 0.00008 0.00001 -0.00009 -0.00038 -0.00012 -0.00041 0.00006 0.00035 0.00012 0.00042 0.00157 0.00138 0.00158 0.00127 0.00108 0.00128 3.07977 3.09883 3.50601 3.56645 2.84899 2.87538 2.93117 2.92734 2.09021 2.95123 2.90989 2.09379 2.93758 2.08673 2.08524 2.08658 2.08427 2.08193 2.08995 2.08712 2.09073 2.08876 2.08260 2.64901 2.65537 2.67304 2.06938 2.66544 2.06766 2.68046 2.07081 2.68851 2.07193 2.86870 2.08909 2.08430 2.09080 2.06314 1.83387 1.91881 2.02950 1.85677 1.73269 2.05209 2.01482 1.94449 1.71963 2.04792 1.87859 1.95440 1.94639 1.90981 1.78588 1.92299 1.93269 1.97931 1.93558 1.90519 1.80559 1.91703 1.94549 1.92920 1.96969 1.89574 1.83434 1.93250 1.93410 1.92584 1.95550 1.88223 1.95119 1.89942 1.94799 1.89918 1.87429 1.89030 1.92040 1.92588 1.92257 1.89533 1.89633 1.90279 2.05902 2.07010 2.15283 2.05635 2.09456 2.13214 2.05528 2.10533 2.12257 2.11418 2.08262 2.08637 2.11547 2.08295 2.08475 2.07216 2.11154 2.09939 1.94324 1.94886 1.93688 1.88408 1.86828 1.87910 3.04563 0.69310 0.72846 -1.62406 -1.25323 2.67743 -2.34889 0.74136 -0.09552 2.99473 2.01706 -1.17587 -3.01775 -0.91925 1.24251 -0.63542 1.46308 -2.65834 2.65973 -1.51341 0.59607 0.26007 2.37011 -1.80360 0.74828 -1.31149 2.86968 -1.41844 2.80497 0.70296 2.71799 0.65822 -1.44380 1.05741 -3.12753 -1.04231 3.02738 -1.15756 0.92766 -1.08849 1.00975 3.09497 0.23396 -1.84555 2.34977 -1.83671 2.36696 0.27910 2.29557 0.21606 -1.87181 -3.12848 -1.03735 1.06443 -1.13867 0.95246 3.05424 1.02884 3.11996 -1.06144 -0.62895 1.45501 -2.73068 1.42233 -2.77690 -0.67940 -2.73400 -0.65004 1.44746 3.10221 -0.02218 0.01459 -3.10981 -3.10167 0.03656 -0.01436 3.12387 -0.00635 3.14143 3.11765 -0.01775 0.00589 -3.14007 -3.13230 0.00492 -0.00136 -3.12861 3.13404 0.00679 0.00158 3.12894 -3.13564 -0.00828 -2.22654 -0.11919 1.97743 0.92961 3.03696 -1.14960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.003627 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671930e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 3 4 11 5 6 7 9 18 8 10 19 8 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 32 16 33 17 34 35 36 1.6298 1.6398 1.8554 1.8873 1.5076 1.5216 1.5511 1.5491 1.1061 1.5617 1.5398 1.108 1.5545 1.1043 1.1035 1.1042 1.103 1.1017 1.106 1.1044 1.1064 1.1053 1.1021 1.4018 1.4052 1.4145 1.0951 1.4105 1.0942 1.4184 1.0958 1.4227 1.0964 1.5181 1.1055 1.103 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 20 6 6 6 7 7 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 16 16 16 34 34 35 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 5 6 6 7 9 18 9 18 18 8 10 19 10 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 17 17 34 35 36 35 36 36 118.2103 105.0724 109.9416 116.2836 106.3825 99.2738 117.5751 115.4354 111.4078 98.5277 117.3358 107.6366 111.9768 111.5209 109.4252 102.3242 110.1767 110.7343 113.4051 110.9032 109.1598 103.4532 109.8375 111.468 110.5346 112.8551 108.618 105.0998 110.7241 110.8157 110.344 112.0417 107.8424 111.7933 108.8304 111.6082 108.8157 107.3904 108.3072 110.0306 110.3447 110.1552 108.5942 108.6513 109.0228 117.9717 118.611 123.3475 117.8204 120.0086 122.1635 117.7597 120.6275 121.6125 121.1339 119.3249 119.5403 121.208 119.3437 119.4478 118.7254 120.9822 120.287 111.3443 111.6603 110.9671 107.9565 107.0465 107.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 4 4 4 10 10 10 19 19 19 4 4 4 8 8 8 19 19 19 5 5 5 20 20 20 21 21 21 1 1 13 13 1 1 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 9 18 7 9 18 8 10 19 8 10 19 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 7 22 23 7 22 23 7 22 23 27 28 29 27 28 29 27 28 29 6 22 23 6 22 23 6 22 23 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 17 15 17 14 17 14 17 34 35 36 34 35 174.4608 39.6838 41.6951 -93.0818 -71.8443 153.3787 -134.5786 42.4858 -5.4692 171.5951 115.573 -67.3626 -172.8961 -52.6646 71.1972 -36.4118 83.8197 -152.3186 152.3873 -86.7178 34.1449 14.9073 135.8022 -103.3351 42.8756 -75.1407 164.4233 -81.2656 160.7181 40.2821 155.7338 37.7175 -82.7185 60.593 -179.1855 -59.7111 173.4615 -66.317 53.1574 -62.3597 57.8618 177.3362 13.399 -105.7501 134.6255 -105.2389 135.612 15.9876 131.5216 12.3725 -107.2519 -179.2438 -59.4316 60.993 -65.2372 54.5749 174.9995 58.9549 178.767 -60.8084 -36.0336 83.3694 -156.4537 81.496 -159.101 -38.9241 -156.644 -37.241 82.9359 177.7515 -1.2698 0.8368 -178.1845 -177.7184 2.0937 -0.8223 178.9898 -0.3676 179.9851 178.6313 -1.016 0.338 -179.9083 -179.4722 0.2815 -0.0728 -179.2342 179.5738 0.4124 0.0875 179.255 -179.6659 -0.4985 -127.6616 -6.9085 113.2079 53.19 173.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2095999999999 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5.675376 8.091836 6.961958 8.083872 9.455597 5.303848 2.502658 4.083778 4.980488 3.542249 2.586417 6.039425 6.337480 5.187486 0.000000 4.043084 3.847692 5.474456 2.757867 3.740827 2.185482 3.296984 2.807245 5.063862 1.105325 4.741344 6.043060 4.415547 6.913360 5.560422 6.726686 8.007532 4.189245 3.093899 2.911993 4.319201 3.829546 2.644773 5.614811 5.796282 5.114254 1.796014 0.000000 3.227780 2.414660 4.635525 2.766285 4.189938 2.180621 4.289584 3.539762 5.238435 1.102063 4.289363 5.640093 4.138609 6.656634 5.453816 6.598548 7.979012 4.728111 2.514477 4.245411 5.360774 4.293101 3.698738 5.498050 6.194284 5.180582 1.794009 1.797325 0.000000 2.924458 4.254115 2.505853 4.065076 4.076008 5.447851 5.613395 6.228154 4.011167 6.317865 2.167879 1.095069 3.451217 2.202083 3.928322 3.470072 4.755926 3.683968 5.554221 5.965978 6.159501 6.503729 7.222809 3.128916 4.552212 4.793933 7.321004 6.535486 6.046021 0.000000 2.954578 2.961465 4.477815 3.191954 4.195822 4.119752 4.930682 5.227926 5.415918 3.810075 2.176734 3.454362 1.094158 3.929464 2.191931 3.467163 4.741423 3.914739 4.733854 4.584707 5.942876 6.104158 5.688680 5.339731 6.179546 5.983343 4.853377 3.582649 3.292147 4.340061 0.000000 5.002172 6.105421 5.000063 5.897354 5.787349 7.393394 7.173205 8.089124 6.016532 8.005528 3.406909 2.172549 3.931307 1.095823 3.439037 2.178426 2.762219 4.988998 7.730814 7.216555 7.662880 8.545212 8.973561 5.305026 6.279742 6.976791 9.091352 7.940944 7.689033 2.534358 5.025239 0.000000 5.011127 5.273436 6.219768 5.327148 5.870834 6.469309 6.651226 7.341802 7.030190 6.209920 3.407072 3.930220 2.169638 3.438290 1.096422 2.181727 2.750495 5.163135 7.154855 6.123775 7.490362 8.240196 7.786833 6.844236 7.544364 7.838742 7.242638 5.751863 5.767181 5.024670 2.521432 4.345568 0.000000 6.700274 7.411195 7.474145 7.022041 7.051712 8.393877 7.952404 9.001958 7.936192 8.467375 4.835289 4.542482 4.182767 3.330889 2.830598 2.179041 1.105477 6.069349 9.086077 7.478994 8.524698 9.793764 9.564163 7.637410 8.142804 8.939033 9.546872 7.976133 8.175766 5.479164 4.941836 3.598116 2.728321 0.000000 6.697342 7.548542 7.099611 7.352683 7.307893 8.820684 8.457446 9.488921 7.879861 9.122019 4.841652 4.077165 4.647238 2.665605 3.471066 2.181069 1.102959 6.353316 9.350528 8.201061 8.975659 10.135210 10.209436 7.361617 8.071295 8.894319 10.225822 8.814046 8.774910 4.788221 5.620951 2.412383 3.819085 1.786170 0.000000 6.665684 7.146605 7.348322 7.416427 7.706037 8.762602 8.777458 9.625111 8.493731 8.777956 4.821694 4.471050 4.229057 3.244691 2.909713 2.175022 1.106418 6.849893 9.296645 8.413413 9.466137 10.378241 10.244738 8.018802 8.868246 9.423384 9.849240 8.452410 8.277293 5.373885 5.014135 3.462266 2.881851 1.778581 1.783569 0.000000 0.7125919 0.2537833 0.2504875 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= 211 211 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9482 LenP2D= 30161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1108.14512576052 -1108.15701481540 -0.011889054880 -1108.58642385337 -0.429409037971 -1108.60913968224 -0.022715828873 -1108.78248313099 -0.173343448751 -1108.78851060513 -0.006027474134 -1108.79007645899 -0.001565853860 -1108.79056422356 -0.000487764570 -1108.79057734253 -0.000013118970 -1108.79057885703 -0.000001514500 -1108.79044046886 0.000138388170 -1108.79044084317 -0.000000374317 -1108.79044076107 0.000000082104 -1108.79044097808 -0.000000217008 -1108.79044098674 -0.000000008657 -1108.79044098765 -0.000000000914 -1108.79044098776 -0.000000000113 -1108.79044098781 -0.000000000053 -1108.79044098783 -0.000000000011 -1108.79044099 19 1.105853870940e+03 -5.508670689253e+03 1.840017109528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47652482e-01 1.51829550e+00 -1.52768612e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005741477 0.079387274 -0.080584928 -0.041102289 -0.167283004 -0.039569897 0.005948227 0.046092400 0.171265763 -0.037408772 0.031679798 -0.029586360 0.012954889 0.006221867 0.002402342 -0.001635595 -0.014403448 0.001463509 0.007705244 0.004301933 -0.006539241 -0.005475065 -0.001112647 0.003937533 0.003935314 -0.001925684 0.014399916 0.001602978 -0.012314812 0.000094028 0.053608239 0.015512029 -0.020911241 -0.006279038 0.006050168 0.017348339 -0.010777987 -0.008243335 -0.010048089 0.001371577 -0.000653124 -0.001588361 -0.001615416 -0.001291698 0.000118704 0.007000187 0.001448119 -0.000476574 0.012123431 0.002585172 -0.004940467 -0.005844162 -0.000884719 0.002134273 0.003328845 0.002684345 -0.005420784 0.001376815 -0.001117593 -0.000774783 0.001226189 0.001382143 0.002876597 -0.000140439 -0.000514509 0.001731699 0.001171200 -0.002325418 -0.001021276 -0.000052596 0.001137176 -0.002627394 -0.000704784 0.009096758 -0.001905578 -0.007035300 -0.002476226 -0.001163161 -0.007429060 -0.001374662 -0.003061303 0.002757159 0.006935298 -0.003716566 -0.000245732 0.000397279 0.000613306 -0.001473580 -0.001473928 -0.001138587 -0.001337167 -0.000494302 0.000551077 0.003597668 0.002143113 0.002556778 0.001448651 -0.001586757 -0.004540966 0.000607820 0.003823775 -0.002198158 0.001411255 0.000917418 0.003269850 -0.000360183 -0.002320201 -0.002949999 0.171265763 0.028016280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.86320574547 -1108.86333057967 -0.000124834206 -1108.86332787219 0.000002707483 -1108.86333069137 -0.000002819182 -1108.86322042618 0.000110265186 -1108.86322084489 -0.000000418704 -1108.86322033725 0.000000507639 -1108.86322094431 -0.000000607061 -1108.86322097559 -0.000000031279 -1108.86322097644 -0.000000000854 -1108.86322097732 -0.000000000874 -1108.86322097738 -0.000000000064 -1108.86322097736 0.000000000025 -1108.86322098 13 1.104161494691e+03 -5.411801546895e+03 1.792999546734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74106 1.22733 0.97839 1.00448 1.14233 0.59648 1.79767 1.79646 1.79576 0.20983 0.20888 0.20872 0.69968 0.69503 0.68936 0.53767 0.37151 0.36040 1.13286 0.85891 0.97828 1.01833 1.21872 0.85620 1.18948 0.49883 0.30484 0.47822 1.13285 0.85892 0.97789 1.01246 1.22934 1.20783 0.82647 0.50313 0.48857 0.29267 1.15980 0.83043 0.84720 0.88759 0.96196 0.87576 1.05191 0.24813 0.14219 0.42019 1.17444 0.81411 0.73732 0.55514 0.92932 0.74205 0.89095 0.13974 0.01020 0.04331 1.17444 0.81414 0.73809 0.54851 0.74388 0.89778 0.91723 0.02438 0.04057 0.11702 1.17431 0.81419 0.72621 0.63928 0.85056 0.89720 0.90637 0.09162 0.19698 0.16498 1.17430 0.81422 0.72488 0.63942 0.88896 0.83734 0.93061 0.15577 0.06133 0.25661 1.17423 0.81433 0.72436 0.69616 0.93008 0.91615 0.86856 0.24411 0.20094 0.13153 1.17426 0.81427 0.72788 0.68950 0.92658 0.91364 0.86902 0.23274 0.20690 0.15293 1.17445 0.81389 0.74980 0.56742 0.79826 0.85057 0.92288 -0.01225 0.19683 -0.04076 1.17439 0.81403 0.75532 0.54755 0.88816 0.77788 0.94639 0.00170 0.17063 0.19881 1.17439 0.81403 0.75678 0.53189 0.91312 0.79365 0.90432 0.08280 0.20762 0.04919 1.17440 0.81405 0.75328 0.55129 0.89779 0.80173 0.90820 0.15692 0.24306 0.09663 1.17439 0.81406 0.75245 0.55403 0.88922 0.79698 0.92435 0.04514 0.19637 0.19179 1.17446 0.81405 0.76244 0.38813 0.88506 0.77345 0.90098 -0.08980 0.11496 -0.17573 1.17419 0.81433 0.72333 0.73397 0.87750 0.92498 0.93176 0.15449 0.22692 0.23917 0.51765 0.23251 0.51603 0.22851 0.51411 0.25223 0.51318 0.25861 0.51551 0.25488 0.51403 0.25150 0.50576 0.23025 0.50975 0.28177 0.51104 0.26474 0.50970 0.28548 0.50984 0.28112 0.50586 0.22322 0.50582 0.20259 0.50904 0.21590 0.51483 0.24193 0.51432 0.24456 0.50745 0.25956 0.51075 0.26080 0.50619 0.25352 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.938960 -0.534680 -0.530117 -0.425160 -0.036580 -0.016033 -0.461694 -0.483445 -0.700451 -0.707727 -0.021088 -0.274865 -0.227790 -0.397370 -0.338776 0.451999 -0.800635 0.249834 0.255467 0.233654 0.228205 0.229602 0.234469 0.263982 0.208482 0.224218 0.204817 0.209040 0.270924 0.291592 0.275067 0.243244 0.241120 0.232989 0.228454 0.240291 0.00000 6.90419346e-01 1.88814024e+00 -1.37223637e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7549 4.7992 -3.4879 6.1868 -87.0270 -118.9150 -113.7116 -2.0660 0.0523 6.4414 19.5242 -12.3638 -7.1604 -2.0660 0.0523 6.4414 56.7742 42.9720 -40.5342 6.7247 20.1381 -15.6543 26.9420 11.0976 -8.7595 2.4118 -4222.4261 -1158.8643 -1084.5879 93.9926 22.3515 -6.7093 -11.0645 76.1214 2.5031 -953.9649 -892.5868 -359.8290 12.0075 28.4857 7.4748 0 -1108.863221 5.686E-9 9.838E-6 14.5157528,-9.1921798,-5.323573,-1.5360309,0.0388934,4.7890046 C01 [X(C13H19N1O2S1)] 0.6904193 1.8881402 -1.3722364 @ -0.000012686 -0.000040711 -0.000026124 0.000009287 0.000040463 0.000003549 -0.000001388 -0.000010099 0.000008873 -0.000017426 -0.000015836 -0.000003323 -0.000001491 0.000008843 0.000013081 0.000020552 0.000001239 -0.000001555 -0.000001342 0.000003691 -0.000000599 -0.000008046 0.000008166 -0.000005032 0.000006978 -0.000004480 -0.000000355 -0.000001663 0.000002736 -0.000005280 0.000016044 0.000008942 0.000015807 -0.000018498 -0.000002469 -0.000010100 -0.000001678 -0.000003279 -0.000017989 0.000005996 -0.000002471 -0.000009361 -0.000010543 0.000000412 -0.000010761 0.000015460 0.000004176 0.000018107 -0.000011319 -0.000027066 0.000019630 -0.000000296 -0.000002063 0.000004173 -0.000002844 -0.000000287 -0.000004953 0.000000454 0.000003970 0.000002947 0.000000151 0.000001261 0.000004478 0.000003976 0.000003464 0.000001808 0.000002480 0.000003722 0.000001556 -0.000001791 -0.000005018 0.000004884 -0.000000075 -0.000003278 0.000003470 -0.000001862 -0.000003908 0.000007575 -0.000001087 0.000003654 -0.000005586 0.000000905 0.000005981 -0.000003685 -0.000000430 0.000003754 -0.000006357 0.000002417 -0.000006342 0.000001653 -0.000001109 0.000001936 0.000000092 0.000003731 -0.000008034 0.000006107 0.000003837 0.000001139 0.000001905 -0.000000089 0.000010375 -0.000002695 0.000001687 0.000008581 -0.000000358 0.000001711 0.000008836 -0.000005580 234.2095999999999 AuxInfo=1/0/N:17,9,10,14,15,7,8,12,13,16,5,6,11,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,15.1,16.1/rA:36SO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s1;s11;s11;s12;s13;s14s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000180214 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:17,9,10,14,15,7,8,12,13,16,5,6,11,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,15.1,16.1/rA:36SO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s1;s11;s11;s12;s13;s14s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5600.inp" -scrdir="/scratch/" chk=000180214-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 000180214 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000459 0.000088 0.087369 0.028835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.859222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.7772890799 216 496 216 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 36 36 36 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 0 234.2095999999999 AuxInfo=1/0/N:17,9,10,14,15,7,8,12,13,16,5,6,11,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,15.1,16.1/rA:36SO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s1;s11;s11;s12;s13;s14s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629777 0.000000 1.639825 2.805686 0.000000 1.855368 2.769692 2.970845 0.000000 2.881845 4.160751 3.430425 1.507625 0.000000 2.860566 3.104376 3.838322 1.521632 2.502594 0.000000 4.099549 5.041891 4.807459 2.317835 1.551096 2.473915 0.000000 4.086302 4.626760 4.807086 2.401815 2.438099 1.561706 1.554509 0.000000 3.365467 4.778956 3.133715 2.611026 1.549078 3.343339 2.569810 3.146756 0.000000 3.569233 3.189955 4.881654 2.510539 3.707271 1.539841 3.465861 2.592400 4.798923 0.000000 1.887274 2.883763 2.827826 2.851802 3.445099 4.224576 4.744283 5.238414 4.163285 4.669470 0.000000 2.829948 4.019508 3.028833 3.863924 4.030512 5.313194 5.480682 6.159168 4.368435 5.963950 1.401804 0.000000 2.841841 3.284963 4.119833 3.363121 4.101040 4.579476 5.094968 5.604188 5.159998 4.591231 1.405155 2.470854 0.000000 4.146823 5.177004 4.434477 5.011961 5.071196 6.492616 6.419493 7.267640 5.513936 6.998974 2.411782 1.414507 2.835498 0.000000 4.151129 4.632188 5.229341 4.637464 5.123903 5.910114 6.094249 6.805469 6.150639 5.882875 2.410432 2.833806 1.410488 2.444543 0.000000 4.688717 5.446536 5.377485 5.348405 5.558342 6.764408 6.705818 7.567569 6.320557 6.984072 2.802255 2.467309 2.468405 1.418448 1.422687 0.000000 6.206450 6.909106 6.843416 6.802989 6.916338 8.212765 7.986091 8.946586 7.672261 8.361893 4.320261 3.860489 3.854554 2.556057 2.550882 1.518064 0.000000 3.161817 4.539445 3.768554 2.122933 1.106091 3.393213 2.210900 3.399475 2.182377 4.359072 3.067969 3.479576 3.623308 4.298920 4.412434 4.721969 5.992947 0.000000 2.890594 2.952104 3.525869 2.176410 3.128420 1.107984 3.310948 2.213887 3.518664 2.172246 4.585671 5.588019 5.136049 6.881081 6.519499 7.297995 8.791335 4.097494 0.000000 4.466682 5.274748 5.440078 2.669729 2.188094 2.897912 1.104250 2.200027 3.498162 3.428003 4.799292 5.634516 4.845620 6.400437 5.723392 6.455058 7.641560 2.425506 3.918679 0.000000 4.990280 6.046761 5.457875 3.312561 2.208245 3.440083 1.103464 2.228591 2.700348 4.493469 5.580451 6.132644 6.012363 7.020110 6.913869 7.387895 8.599816 2.723675 4.133579 1.793052 0.000000 4.495122 5.100673 4.862896 3.048863 2.876345 2.208739 2.197533 1.104170 3.017377 3.424026 5.830166 6.613667 6.392300 7.805527 7.617490 8.267044 9.674069 3.935221 2.358306 3.090380 2.456050 0.000000 4.962356 5.270377 5.823622 3.258409 3.402070 2.208992 2.218078 1.102951 4.216582 2.615274 6.047129 7.063424 6.213937 8.106015 7.382474 8.264252 9.596558 4.243203 2.878342 2.453407 2.751201 1.783812 0.000000 3.011463 4.530978 2.358606 2.918792 2.209207 3.862884 3.533188 4.028190 1.101705 5.267774 3.725135 3.686815 4.924005 4.892630 5.868963 5.875021 7.235307 2.560188 3.874098 4.360683 3.769952 3.913566 5.123889 0.000000 4.381442 5.842470 4.097540 3.527649 2.174562 4.245895 2.852692 3.727102 1.105956 5.664228 4.906878 4.927280 5.851590 5.903543 6.684033 6.723470 7.959107 2.488526 4.512566 3.725456 2.565280 3.537805 4.699748 1.795228 0.000000 3.692758 4.871914 3.358853 2.910894 2.208968 3.138450 2.790117 2.836385 1.104449 4.675081 4.879008 5.210312 5.868191 6.448386 6.982000 7.252052 8.651382 3.111562 3.052621 3.854773 2.876409 2.359233 3.890160 1.777892 1.791732 0.000000 4.506305 3.969265 5.679546 3.472840 4.548270 2.182252 4.070404 2.886838 5.499718 1.106367 5.742698 7.025048 5.675376 8.091836 6.961957 8.083872 9.455597 5.303848 2.502658 4.083777 4.980488 3.542249 2.586417 6.039425 6.337479 5.187486 0.000000 4.043084 3.847692 5.474455 2.757867 3.740827 2.185481 3.296984 2.807245 5.063862 1.105325 4.741343 6.043060 4.415546 6.913360 5.560421 6.726686 8.007532 4.189245 3.093898 2.911992 4.319201 3.829546 2.644773 5.614812 5.796281 5.114254 1.796014 0.000000 3.227779 2.414659 4.635524 2.766285 4.189938 2.180621 4.289585 3.539761 5.238435 1.102063 4.289363 5.640092 4.138609 6.656634 5.453816 6.598548 7.979012 4.728111 2.514477 4.245410 5.360774 4.293101 3.698738 5.498051 6.194283 5.180582 1.794009 1.797324 0.000000 2.924458 4.254115 2.505853 4.065077 4.076009 5.447852 5.613396 6.228154 4.011168 6.317865 2.167879 1.095069 3.451218 2.202082 3.928323 3.470072 4.755926 3.683969 5.554222 5.965979 6.159502 6.503729 7.222809 3.128916 4.552212 4.793933 7.321004 6.535486 6.046021 0.000000 2.954578 2.961464 4.477815 3.191955 4.195823 4.119752 4.930683 5.227925 5.415918 3.810074 2.176735 3.454363 1.094158 3.929464 2.191931 3.467164 4.741424 3.914739 4.733854 4.584707 5.942877 6.104158 5.688680 5.339732 6.179546 5.983343 4.853377 3.582648 3.292147 4.340062 0.000000 5.002171 6.105421 5.000063 5.897354 5.787348 7.393393 7.173205 8.089124 6.016532 8.005528 3.406909 2.172548 3.931307 1.095823 3.439037 2.178425 2.762218 4.988998 7.730814 7.216554 7.662880 8.545212 8.973560 5.305026 6.279741 6.976790 9.091351 7.940943 7.689032 2.534358 5.025239 0.000000 5.011127 5.273436 6.219768 5.327149 5.870834 6.469309 6.651227 7.341802 7.030191 6.209920 3.407072 3.930220 2.169638 3.438289 1.096422 2.181727 2.750495 5.163135 7.154855 6.123776 7.490363 8.240197 7.786833 6.844236 7.544363 7.838742 7.242639 5.751863 5.767180 5.024670 2.521433 4.345567 0.000000 6.700274 7.411195 7.474145 7.022042 7.051712 8.393877 7.952404 9.001958 7.936192 8.467375 4.835289 4.542481 4.182767 3.330889 2.830599 2.179041 1.105477 6.069350 9.086076 7.478995 8.524699 9.793765 9.564163 7.637409 8.142804 8.939033 9.546872 7.976132 8.175765 5.479164 4.941837 3.598115 2.728321 0.000000 6.697342 7.548543 7.099612 7.352684 7.307894 8.820684 8.457447 9.488921 7.879861 9.122020 4.841652 4.077166 4.647238 2.665606 3.471067 2.181069 1.102959 6.353317 9.350528 8.201061 8.975659 10.135211 10.209436 7.361617 8.071295 8.894319 10.225822 8.814046 8.774910 4.788222 5.620952 2.412383 3.819085 1.786170 0.000000 6.665684 7.146605 7.348322 7.416428 7.706038 8.762602 8.777459 9.625112 8.493732 8.777956 4.821695 4.471051 4.229058 3.244691 2.909714 2.175022 1.106419 6.849893 9.296645 8.413414 9.466138 10.378242 10.244738 8.018802 8.868246 9.423385 9.849240 8.452410 8.277293 5.373886 5.014136 3.462267 2.881851 1.778581 1.783569 0.000000 C13H19NO2S 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 0 234.2095999999999 AuxInfo=1/0/N:17,9,10,14,15,7,8,12,13,16,5,6,11,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,15.1,16.1/rA:36SO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s1;s11;s11;s12;s13;s14s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7125919 0.2537833 0.2504875 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= 10440 NPrTT= 51773 LenC2= 9482 LenP2D= 30161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1108.17501185903 -1107.72250315525 0.452508703779 -1107.96437873741 -0.241875582153 -1108.00549786594 -0.041119128531 -1108.78547645748 -0.779978591547 -1108.65812984614 0.127346611340 -1108.82983659086 -0.171706744714 -1108.85980265093 -0.029966060074 -1108.86284792496 -0.003045274034 -1108.86312047429 -0.000272549329 -1108.86314664162 -0.000026167328 -1108.86308657054 0.000060071085 -1108.86308688508 -0.000000314547 -1108.86308707468 -0.000000189598 -1108.86308713278 -0.000000058101 -1108.86308731492 -0.000000182140 -1108.86308731793 -0.000000003010 -1108.86308731924 -0.000000001311 -1108.86308731948 -0.000000000237 -1108.86308731947 0.000000000013 -1108.86308731947 -0.000000000007 -1108.86308732 21 1.104162149225e+03 -5.411802653704e+03 1.793000128079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.19D+02 6.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.99D+02 4.68D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.89D-01 1.14D-01. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.49D-04 1.20D-03. 64 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.28D-08 9.26D-06. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D-12 8.09D-08. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.03D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.600 10.005 159.323 -6.796 13.060 149.646 345.544 32.905 338.541 -15.766 51.016 323.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2490.600S Fri Oct 6 08:15:56 2017 -88.29052 -18.75252 -18.75227 -14.02856 -9.95399 -9.94582 -9.94107 -9.93931 -9.93314 -9.93146 -9.92572 -9.92562 -9.90741 -9.90693 -9.90464 -9.88323 -9.87579 -7.88101 -5.90066 -5.89964 -5.89810 -0.96231 -0.86471 -0.84865 -0.80532 -0.73321 -0.71010 -0.70415 -0.69891 -0.65606 -0.63613 -0.60640 -0.58917 -0.57257 -0.54165 -0.52414 -0.50575 -0.48041 -0.45745 -0.43921 -0.43623 -0.42401 -0.40780 -0.40237 -0.39751 -0.38990 -0.38362 -0.37900 -0.36500 -0.36033 -0.35554 -0.34958 -0.34433 -0.33790 -0.33625 -0.32748 -0.32056 -0.31330 -0.29890 -0.29040 -0.28741 -0.24973 -0.24566 -0.24234 -0.23583 -0.22862 -0.22467 -0.19773 -0.07891 -0.07025 -0.05915 -0.00831 0.00702 0.01807 0.07595 0.07898 0.08493 0.08904 0.08969 0.09860 0.10530 0.11060 0.11491 0.12123 0.12935 0.13237 0.13726 0.14029 0.14573 0.15240 0.15989 0.16699 0.16889 0.17495 0.18140 0.18776 0.19081 0.19633 0.20242 0.20957 0.22040 0.22895 0.23285 0.23621 0.23935 0.25252 0.26755 0.27030 0.27651 0.28916 0.29686 0.30243 0.30590 0.31244 0.32612 0.32968 0.33482 0.33685 0.34379 0.35811 0.36333 0.36804 0.37434 0.38207 0.38666 0.38809 0.39572 0.40125 0.41221 0.41339 0.42601 0.42996 0.44727 0.45069 0.47222 0.47602 0.49116 0.49854 0.50279 0.51736 0.52962 0.53430 0.57364 0.60541 0.60738 0.61478 0.63813 0.64515 0.66826 0.69846 0.71772 0.72720 0.74487 0.75101 0.77366 0.81176 0.82118 0.84001 0.86838 0.87668 0.88419 0.90402 0.91067 0.93381 0.94282 0.96253 0.97388 0.98589 0.99762 1.02379 1.02513 1.03398 1.04679 1.05285 1.06836 1.08510 1.09213 1.10883 1.11902 1.15908 1.17059 1.17739 1.19059 1.20311 1.20648 1.22745 1.26259 1.28039 1.33043 1.35008 1.39554 1.43360 1.48166 1.49137 1.60559 5.09893 5.13917 5.19740 7.42117 22.28269 22.46123 22.51487 22.54767 22.55625 22.59854 22.61076 22.63603 22.64068 22.65837 22.66636 22.68901 22.76403 31.48818 41.45097 41.46558 191.66522 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.939583 -0.534687 -0.530337 -0.425445 -0.036504 -0.016022 -0.461863 -0.483339 -0.700332 -0.707684 -0.021394 -0.274869 -0.227503 -0.397518 -0.338777 0.452152 -0.800671 0.249835 0.255396 0.233714 0.228250 0.229575 0.234466 0.263918 0.208489 0.224205 0.204823 0.209048 0.270894 0.291557 0.274949 0.243279 0.241092 0.232985 0.228453 0.240283 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 O O N C C C C C C C C C C C C C 0.939583 -0.534687 -0.530337 -0.425445 0.213331 0.239375 0.000101 -0.019298 -0.003720 -0.022919 -0.021394 0.016688 0.047446 -0.154239 -0.097685 0.452152 -0.098950 0.00000 7.21273611e-01 1.00124840e+00 -2.09831783e+00 2.24600112e+02 1.00053704e+01 1.59323231e+02 -6.79608098e+00 1.30596999e+01 1.49646489e+02 -16.2306 -8.5020 -2.7881 -0.0016 0.0012 0.0014 17.5087 20.6178 32.5890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7634 19.6878 32.4393 36.8711 49.6523 109.1004 135.2032 152.9768 176.8190 195.2646 203.5301 215.1273 221.9052 246.1305 249.8121 284.0202 313.5277 329.3298 373.9142 389.0459 396.4465 406.0939 412.5252 469.7264 492.2024 514.8136 590.9184 623.2282 630.1511 678.1341 708.5152 774.2574 792.5579 797.1956 819.9336 827.6917 848.2231 853.8904 878.6553 916.0939 933.2731 952.6708 956.0472 976.8792 981.0892 985.9677 998.8390 1021.6079 1042.2584 1049.6403 1054.7955 1069.7915 1112.2356 1114.7328 1120.0692 1142.5831 1181.1125 1184.2710 1203.7086 1217.0932 1271.4152 1284.1070 1293.9402 1303.2722 1315.2374 1328.0007 1333.1035 1381.1733 1383.1099 1389.7703 1390.7948 1400.1971 1456.3277 1460.0287 1468.7457 1470.3082 1473.2336 1474.9624 1475.4504 1487.8414 1489.2587 1595.0242 1597.3950 2980.9528 2981.7318 2986.9676 2988.7919 3008.7565 3017.8629 3025.7747 3061.4052 3074.2213 3076.8176 3082.6368 3090.6671 3091.4414 3106.3534 3107.1779 3132.5528 3136.4733 3159.2346 3167.1075 3.6574 3.4992 1.0996 2.7895 3.4975 4.7147 5.2731 2.8739 2.8873 5.5097 1.6088 2.9475 3.0409 5.0543 1.2412 4.0781 3.6055 3.0608 3.2660 3.1273 2.3695 2.9380 4.2348 5.7068 3.2421 3.5880 6.2040 6.9331 2.4509 3.0682 3.2714 5.4687 2.3918 4.4768 1.4437 5.0842 1.2800 2.5387 2.1683 9.9428 1.4544 1.8279 1.3373 2.7041 1.4053 1.6374 3.4000 1.3373 1.4055 1.5803 2.4547 1.8901 2.2063 1.2941 1.6902 2.1535 1.1586 1.6160 1.4876 2.9693 1.4598 1.3575 1.2674 1.4108 1.3315 1.3272 1.2918 4.7432 1.2198 2.7181 1.2493 1.3028 1.0593 1.0529 1.0756 1.0518 2.3319 1.0741 1.1091 1.0555 1.0606 6.8304 6.1731 1.0363 1.0375 1.0415 1.0792 1.0739 1.0647 1.0710 1.0972 1.1023 1.0998 1.0995 1.0992 1.1052 1.0990 1.0998 1.0895 1.0890 1.0957 1.0959 0.0006 0.0008 0.0007 0.0022 0.0051 0.0331 0.0568 0.0396 0.0532 0.1238 0.0393 0.0804 0.0882 0.1804 0.0456 0.1938 0.2088 0.1956 0.2690 0.2789 0.2194 0.2855 0.4246 0.7419 0.4628 0.5603 1.2764 1.5866 0.5734 0.8313 0.9676 1.9316 0.8852 1.6763 0.5719 2.0521 0.5426 1.0906 0.9863 4.9163 0.7463 0.9775 0.7202 1.5204 0.7969 0.9378 1.9986 0.8224 0.8996 1.0258 1.6091 1.2745 1.6081 0.9474 1.2493 1.6564 0.9523 1.3353 1.2699 2.5915 1.3903 1.3189 1.2502 1.4119 1.3571 1.3791 1.3526 5.3311 1.3748 3.0932 1.4238 1.5049 1.3236 1.3224 1.3671 1.3397 2.9819 1.3768 1.4226 1.3767 1.3860 10.2383 9.2806 5.4258 5.4348 5.4746 5.6798 5.7278 5.7130 5.7769 6.0589 6.1378 6.1341 6.1556 6.1864 6.2233 6.2483 6.2557 6.2992 6.3120 6.4433 6.4767 0.0586 1.0589 0.7244 0.2297 0.9344 0.7210 2.6022 0.5922 1.3870 1.3982 0.4736 13.9533 3.7223 1.3558 0.2350 3.5961 1.4856 2.2169 2.7710 2.8046 7.4374 1.4817 13.1494 71.6475 10.2045 91.6542 48.6178 0.8322 5.1108 1.6000 1.2370 15.4596 21.7315 44.6541 53.4588 35.3643 3.0592 20.1343 2.1066 77.9862 8.4708 6.2637 0.5354 2.3114 0.9480 2.1261 5.6587 5.8966 31.6084 14.7357 23.9922 21.1063 29.1403 5.9722 17.7168 14.5583 10.3287 5.4046 5.6302 4.8192 4.6117 3.2628 2.3104 8.7659 2.3235 15.9764 13.1569 2.8079 22.0736 5.0229 41.1244 13.3667 4.5018 13.3492 4.4334 14.6712 27.1851 8.5176 13.2843 19.9720 0.1457 2.2627 7.3449 34.3094 26.6652 22.4345 12.9652 8.7819 49.1876 35.8898 16.6881 5.9563 51.6932 32.6544 15.4771 43.1519 12.2389 8.3086 13.1330 9.6725 7.9109 4.2857 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.01 -0.04 0.01 0.00 0.03 0.00 -0.01 0.05 0.07 0.00 0.02 -0.03 0.02 0.07 0.03 0.02 0.03 -0.04 -0.07 -0.01 0.10 0.02 0.03 -0.04 0.01 -0.03 0.00 -0.07 0.11 -0.15 0.09 -0.16 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