Gaussian 09 GINC-KIMIK2065 CBGUSER 000138262 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22117.inp" -scrdir="/scratch/" chk=000138262.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138262 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 5 6 22 3 7 4 9 5 8 23 10 11 12 24 14 15 13 25 16 26 17 27 13 28 29 19 30 20 31 18 32 18 33 34 21 35 21 36 37 1.5043 1.5171 1.5127 1.0979 1.4037 1.3861 1.4701 1.3868 1.3501 1.4671 1.0837 1.3957 1.3955 1.3951 1.0844 1.3989 1.3989 1.3979 1.0851 1.3949 1.0868 1.3948 1.0861 1.4034 1.0866 1.0868 1.395 1.0876 1.3949 1.0875 1.3949 1.0861 1.3948 1.0861 1.0861 1.3947 1.086 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 1 4 1 1 10 2 2 12 4 4 14 3 3 13 6 6 16 6 6 17 7 7 13 9 9 12 8 8 19 8 8 20 10 10 18 11 11 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 22 6 22 22 3 7 7 4 9 9 5 8 8 4 23 23 10 11 11 12 24 24 14 15 15 13 25 25 16 26 26 17 27 27 13 28 28 12 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 100.5833 114.7316 109.5921 113.4187 107.7854 110.191 109.6595 128.8096 121.5284 109.5426 120.3637 130.0872 106.5468 130.4086 123.0127 113.6672 122.2847 124.0289 120.0568 120.0509 119.8923 118.1582 121.4195 120.4222 120.2843 120.2881 119.4276 118.5173 121.3844 120.0977 120.0541 120.6586 119.2872 120.0551 122.1119 117.8245 120.6139 119.7839 119.6021 120.8065 119.6508 119.5426 120.2873 120.6331 119.0796 120.2876 120.6569 119.0554 119.9947 120.0019 120.0035 120.0001 120.0235 119.9759 120.0037 119.9971 119.9992 119.9921 120.0053 120.0026 119.9937 120.0094 119.9969 120.0116 119.9973 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 5 5 6 6 22 22 2 2 6 6 22 22 2 2 5 5 22 22 1 1 7 7 1 1 3 3 2 2 9 9 2 2 4 4 3 3 8 8 3 3 5 5 1 1 11 11 1 1 10 10 2 2 24 24 4 4 15 15 4 4 14 14 3 3 25 25 6 6 26 26 6 6 27 27 7 7 28 28 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 14 14 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 7 3 7 3 7 4 23 4 23 4 23 10 11 10 11 10 11 4 9 4 9 12 24 12 24 5 8 5 8 13 25 13 25 1 23 1 23 14 15 14 15 16 26 16 26 17 27 17 27 13 28 13 28 19 30 19 30 20 31 20 31 12 29 12 29 18 32 18 32 18 33 18 33 9 29 9 29 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 37 20 37 19 37 19 37 -0.141 179.2749 121.9469 -58.6372 -113.4904 65.9254 0.2516 -178.2149 -122.7555 58.778 114.9715 -63.495 95.1636 -84.8266 -150.01 29.9999 -29.0826 150.9273 0.0045 -179.1564 -179.4615 1.3777 179.7539 -0.1487 -0.8915 179.2059 0.1549 178.1057 179.2085 -2.8407 -0.9716 179.3278 -179.9379 0.3615 -0.258 178.1777 -178.3973 0.0384 89.9928 -90.0309 -92.3498 87.6265 -179.978 -0.0618 0.0122 179.9283 179.9853 1.0687 -0.0049 -178.9215 0.0518 -179.8304 179.9553 0.0732 179.9705 -0.0407 -0.006 179.9828 -179.9672 0.0629 0.0093 -179.9605 0.1457 -179.7352 179.8503 -0.0306 -0.0137 179.9523 -179.931 0.035 -0.0009 -179.7487 178.9616 -0.7863 0.3189 -179.8001 -179.7988 0.0822 0.0009 179.991 -179.9881 0.0021 -0.0075 -179.9964 179.9628 -0.0261 0.008 179.9359 -179.958 -0.0301 -0.0007 -179.9286 179.7473 -0.1806 0.0009 179.9935 -179.9892 0.0034 0.0024 -179.9902 179.9913 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11132 LenP2D= 36176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00657 0.00753 0.01313 0.01551 0.01649 0.01709 0.01836 0.02005 0.02038 0.02050 0.02083 0.02113 0.02118 0.02136 0.02142 0.02152 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02164 0.02169 0.02173 0.02213 0.02256 0.02263 0.02279 0.02410 0.05029 0.05374 0.06770 0.12249 0.15285 0.15787 0.15889 0.15989 0.15995 0.15999 0.16000 0.16001 0.16002 0.16003 0.16013 0.16020 0.16024 0.16073 0.16124 0.19880 0.21454 0.21988 0.21998 0.22018 0.22032 0.22066 0.22801 0.23602 0.23709 0.24306 0.24756 0.25083 0.25948 0.29192 0.30239 0.30656 0.33837 0.34735 0.35105 0.35141 0.35194 0.35215 0.35223 0.35262 0.35265 0.35268 0.35272 0.35277 0.35370 0.35381 0.35457 0.35627 0.35823 0.37054 0.39682 0.42066 0.42198 0.42323 0.42488 0.42828 0.44394 0.45108 0.45792 0.45972 0.46260 0.46448 0.46465 0.46554 0.46686 0.47240 0.47363 0.49809 0.53621 RFO step: Lambda=-9.35739373D-10. 1 2 0.00058572 0.00000024 0.00000016 0.00000007 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 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 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 D102 2.89463 2.88067 2.89434 2.10237 2.69790 2.65209 2.81469 2.67206 2.60326 2.80187 2.06536 2.67676 2.68203 2.68098 2.07126 2.68935 2.68892 2.67556 2.06878 2.67307 2.07407 2.66623 2.07221 2.67652 2.07077 2.07115 2.66760 2.06978 2.66597 2.07139 2.66956 2.07107 2.67589 2.07123 2.07079 2.67227 2.07099 2.67364 2.07093 2.07052 1.77757 2.01168 1.88928 2.00500 1.90113 1.87429 1.90981 2.25877 2.11406 1.89165 2.09444 2.29652 1.88993 2.19953 2.19370 1.95509 2.13256 2.19465 2.10598 2.10393 2.07322 2.07277 2.10706 2.10333 2.11744 2.10207 2.06342 2.07376 2.11323 2.09601 2.10786 2.08520 2.09013 2.10453 2.08097 2.09769 2.10123 2.09250 2.08942 2.10953 2.08734 2.08632 2.10864 2.08696 2.08682 2.11140 2.07777 2.09381 2.09525 2.09251 2.09542 2.09900 2.09161 2.09258 2.08650 2.09861 2.09807 2.10038 2.08863 2.09416 2.09812 2.09047 2.09455 2.08440 2.09939 2.09940 0.03530 3.14121 2.21782 -0.95946 -1.96688 1.13902 -0.02455 3.07425 -2.21150 0.88731 1.96888 -1.21551 1.99272 -1.13776 -2.23147 0.92124 -0.11395 3.03875 -0.03426 3.07485 3.13953 -0.03454 -3.09025 0.05759 0.01203 -3.12332 0.01831 -3.11720 -3.08567 0.06200 0.02980 -3.09137 3.13018 0.00902 0.00529 -3.09168 3.14083 0.04386 0.68055 -2.48554 -2.45394 0.66316 -3.12845 0.01530 0.00223 -3.13721 3.12883 -0.01304 -0.00186 3.13946 0.01439 -3.13463 -3.13343 0.00073 3.11300 0.01370 -0.00462 -3.10392 -3.11319 0.05018 0.00465 -3.11517 -0.00369 3.13903 3.11769 -0.02278 -0.00105 -3.14082 3.13838 -0.00138 0.00031 3.14147 -3.14100 0.00015 -0.01872 3.12175 3.13029 -0.01243 0.00428 -3.13074 3.10358 -0.03143 -0.00432 -3.13655 3.11529 -0.01693 -0.00053 -3.14027 3.13923 -0.00051 0.00089 3.14063 -3.14026 -0.00052 -0.00380 3.13682 3.13119 -0.01137 0.00382 -3.13680 3.13602 -0.00460 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00001 0.00006 -0.00005 -0.00001 0.00013 0.00013 0.00004 0.00004 -0.00012 -0.00017 -0.00003 -0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 0.00006 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 2.89465 2.88063 2.89435 2.10237 2.69790 2.65208 2.81470 2.67205 2.60326 2.80186 2.06536 2.67675 2.68203 2.68098 2.07126 2.68936 2.68892 2.67556 2.06878 2.67308 2.07407 2.66624 2.07221 2.67652 2.07077 2.07115 2.66760 2.06978 2.66597 2.07139 2.66956 2.07107 2.67590 2.07123 2.07079 2.67227 2.07099 2.67364 2.07093 2.07052 1.77756 2.01160 1.88930 2.00503 1.90118 1.87429 1.90981 2.25877 2.11406 1.89164 2.09444 2.29653 1.88993 2.19952 2.19372 1.95511 2.13256 2.19463 2.10599 2.10390 2.07324 2.07277 2.10707 2.10333 2.11744 2.10207 2.06342 2.07376 2.11324 2.09601 2.10785 2.08519 2.09014 2.10452 2.08097 2.09769 2.10123 2.09250 2.08942 2.10953 2.08733 2.08632 2.10864 2.08696 2.08682 2.11140 2.07777 2.09381 2.09525 2.09252 2.09541 2.09900 2.09161 2.09257 2.08651 2.09860 2.09807 2.10038 2.08863 2.09416 2.09812 2.09047 2.09455 2.08440 2.09939 2.09940 0.03533 3.14120 2.21783 -0.95949 -1.96691 1.13895 -0.02455 3.07425 -2.21141 0.88739 1.96891 -1.21547 1.99177 -1.13862 -2.23246 0.92033 -0.11487 3.03793 -0.03431 3.07484 3.13952 -0.03451 -3.09021 0.05760 0.01202 -3.12336 0.01837 -3.11721 -3.08567 0.06194 0.02979 -3.09141 3.13023 0.00903 0.00525 -3.09171 3.14086 0.04389 0.68056 -2.48548 -2.45400 0.66314 -3.12832 0.01542 0.00226 -3.13718 3.12871 -0.01321 -0.00189 3.13937 0.01436 -3.13465 -3.13343 0.00075 3.11303 0.01373 -0.00463 -3.10393 -3.11322 0.05014 0.00467 -3.11516 -0.00372 3.13902 3.11769 -0.02276 -0.00105 -3.14081 3.13838 -0.00138 0.00031 3.14148 -3.14095 0.00021 -0.01867 3.12178 3.13032 -0.01242 0.00429 -3.13073 3.10359 -0.03143 -0.00434 -3.13655 3.11529 -0.01693 -0.00056 -3.14027 3.13919 -0.00052 0.00093 3.14064 -3.14024 -0.00053 -0.00381 3.13681 3.13119 -0.01138 0.00383 -3.13679 3.13602 -0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.002942 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570524e-09 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 5 6 22 3 7 4 9 5 8 23 10 11 12 24 14 15 13 25 16 26 17 27 13 28 29 19 30 20 31 18 32 18 33 34 21 35 21 36 37 1.5318 1.5244 1.5316 1.1125 1.4277 1.4034 1.4895 1.414 1.3776 1.4827 1.0929 1.4165 1.4193 1.4187 1.0961 1.4231 1.4229 1.4158 1.0947 1.4145 1.0975 1.4109 1.0966 1.4164 1.0958 1.096 1.4116 1.0953 1.4108 1.0961 1.4127 1.096 1.416 1.096 1.0958 1.4141 1.0959 1.4148 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 1 4 1 1 10 2 2 12 4 4 14 3 3 13 6 6 16 6 6 17 7 7 13 9 9 12 8 8 19 8 8 20 10 10 18 11 11 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 22 6 22 22 3 7 7 4 9 9 5 8 8 4 23 23 10 11 11 12 24 24 14 15 15 13 25 25 16 26 26 17 27 27 13 28 28 12 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 101.847 115.2606 108.2479 114.8782 108.927 107.3892 109.4239 129.4182 121.1268 108.3834 120.0026 131.5808 108.2852 126.0239 125.6899 112.0187 122.1867 125.7439 120.6635 120.5465 118.787 118.7611 120.7259 120.5121 121.3202 120.44 118.2254 118.8177 121.0792 120.0928 120.7716 119.473 119.7554 120.5805 119.2306 120.1889 120.3918 119.8916 119.7152 120.867 119.5956 119.5374 120.8161 119.5739 119.5661 120.9741 119.0475 119.9666 120.0491 119.892 120.0589 120.2639 119.8402 119.8959 119.5478 120.2415 120.2106 120.3427 119.6696 119.9866 120.2135 119.7753 120.0091 119.4273 120.2862 120.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 5 5 6 6 22 22 2 2 6 6 22 22 2 2 5 5 22 22 1 1 7 7 1 1 3 3 2 2 9 9 2 2 4 4 3 3 8 8 3 3 5 5 1 1 11 11 1 1 10 10 2 2 24 24 4 4 15 15 4 4 14 14 3 3 25 25 6 6 26 26 6 6 27 27 7 7 28 28 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 14 14 35 35 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 3 7 3 7 3 7 4 23 4 23 4 23 10 11 10 11 10 11 4 9 4 9 12 24 12 24 5 8 5 8 13 25 13 25 1 23 1 23 14 15 14 15 16 26 16 26 17 27 17 27 13 28 13 28 19 30 19 30 20 31 20 31 12 29 12 29 18 32 18 32 18 33 18 33 9 29 9 29 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 37 20 37 19 37 19 2.0228 179.978 127.0717 -54.973 -112.6941 65.2612 -1.4067 176.1417 -126.7095 50.8388 112.8083 -69.6434 114.1744 -65.189 -127.8537 52.7829 -6.5289 174.1077 -1.9631 176.1759 179.8821 -1.9789 -177.0581 3.2997 0.6891 -178.953 1.0494 -178.6025 -176.796 3.5521 1.7075 -177.1222 179.3463 0.5166 0.3031 -177.1404 179.9564 2.5129 38.9925 -142.411 -140.6005 37.996 -179.2469 0.8764 0.1276 -179.7491 179.2688 -0.747 -0.1064 179.8778 0.8247 -179.6013 -179.5324 0.0416 178.3619 0.7849 -0.2648 -177.8418 -178.3727 2.8749 0.2665 -178.4858 -0.2113 179.8531 178.6303 -1.3054 -0.0602 -179.9555 179.8162 -0.0792 0.018 179.9928 -179.966 0.0088 -1.0728 178.8628 179.3524 -0.712 0.2451 -179.3781 177.8223 -1.8009 -0.2478 -179.711 178.4932 -0.97 -0.0303 -179.9242 179.8649 -0.029 0.0511 179.9451 -179.9237 -0.0298 -0.2177 179.7264 179.4042 -0.6516 0.2187 -179.7254 179.6807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504275 0.000000 2.377851 1.403748 0.000000 2.401803 2.347861 1.470136 0.000000 1.517097 2.324376 2.261530 1.350071 0.000000 1.512723 2.540711 3.516593 3.519981 2.532618 0.000000 2.607235 1.386097 2.434481 3.668126 3.693626 3.247290 0.000000 3.803978 3.782609 2.666437 1.467086 2.476544 4.823949 5.046944 0.000000 3.693915 2.421146 1.386835 2.590452 3.618896 4.734498 2.829778 3.315122 0.000000 2.520135 3.419781 4.636723 4.807128 3.772655 1.395663 3.685433 6.153254 5.771121 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6.515611 3.451087 6.019323 5.773820 1.095805 2.178421 6.711074 7.716430 6.901357 6.685197 7.204642 8.013933 8.872803 9.009912 5.105665 6.844475 2.521319 4.350231 6.106512 5.663816 0.000000 5.419121 3.906500 3.430332 4.805664 5.743016 6.349424 3.448591 5.431669 2.176833 7.361278 6.547301 2.176663 1.096005 5.226298 6.668908 8.390498 7.681983 8.536681 6.312532 7.550593 7.400574 5.878267 6.814355 4.355050 2.506143 7.527909 6.038419 2.499884 0.000000 4.860607 4.247932 2.950643 2.752460 3.991019 5.709097 5.156873 2.182569 2.832663 7.109422 5.412436 5.070354 4.064831 1.095281 3.437755 8.066296 6.613338 7.856045 2.172130 3.917168 3.439535 5.711729 4.589133 6.168082 2.319247 7.584824 4.437460 6.042412 4.510054 0.000000 4.267301 4.806206 4.075378 2.725733 2.866196 5.373511 6.152412 2.177335 4.989547 6.345626 5.817093 6.791133 6.294646 3.435159 1.096135 7.512434 7.067015 7.832160 3.915526 2.176376 3.442101 4.441634 2.578651 6.867717 4.928522 6.388274 5.416090 7.868217 7.101309 4.343928 0.000000 4.739986 5.722603 6.967739 6.995890 5.823605 3.450844 5.852970 8.298090 8.134007 2.178818 3.919729 7.194725 8.218658 9.252424 8.815564 1.095966 3.439411 2.178939 10.509019 10.126086 10.912470 4.682687 5.840980 5.135597 9.103205 2.505436 5.016286 7.579689 9.238691 9.122415 8.333247 0.000000 4.737058 5.265169 5.892210 5.808594 5.153401 3.448721 5.691557 6.726964 6.847548 3.915351 2.175074 6.652947 7.176189 7.105885 7.570986 3.437855 1.096050 2.180271 8.204117 8.610012 8.902895 5.574198 5.254350 5.583401 7.557614 5.012895 2.507698 7.228632 8.071064 6.732868 7.612325 4.346337 0.000000 5.473982 6.273636 7.289167 7.265260 6.276746 3.942426 6.476794 8.398151 8.366368 3.443543 3.444436 7.653034 8.514437 9.061307 9.074654 2.180770 2.183457 1.095813 10.236942 10.248459 10.790154 5.903919 6.271815 5.961473 9.240152 4.348026 4.351395 8.064991 9.472509 8.788411 8.840430 2.513531 2.513713 0.000000 7.037741 6.619475 5.265469 4.704981 5.866577 7.907348 7.595914 3.453619 5.063484 9.292047 7.561903 7.442394 6.286491 2.173774 3.915453 10.229152 8.681841 9.960866 1.095919 3.437784 2.179415 7.794814 6.143249 8.620901 4.225812 9.744182 6.560325 8.383493 6.505516 2.494728 5.011431 11.283360 8.679562 10.846405 0.000000 6.644472 6.999946 5.980404 4.694850 5.166807 7.663930 8.315934 3.454808 6.537120 8.717007 7.846262 8.722525 7.931898 3.918251 2.174114 9.789336 9.017832 9.928624 3.437805 1.095888 2.180281 6.924694 4.821736 9.144862 6.083171 8.844237 7.247310 9.798930 8.530637 5.013049 2.502553 10.646968 9.360619 10.872886 4.346394 0.000000 7.747154 7.715654 6.437804 5.433113 6.322200 8.708217 8.902873 3.950726 6.571548 9.967008 8.574356 8.992161 7.934341 3.444685 3.443314 10.968377 9.714839 10.858284 2.182424 2.183078 1.095673 8.287190 6.243567 9.870614 5.816163 10.276111 7.721652 10.017742 8.293137 4.343914 4.348083 11.945853 9.831826 11.764196 2.514438 2.515502 0.000000 0.4892003 0.1938003 0.1556574 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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11080 LenP2D= 35835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.56D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.408086829099 -808.530641796258 -0.122554967159 -808.694646551160 -0.164004754901 -808.690995801725 0.003650749435 -808.700571196510 -0.009575394785 -808.701143946691 -0.000572750181 -808.701164486452 -0.000020539761 -808.701170875075 -0.000006388622 -808.701369586526 -0.000198711452 -808.701377039751 -0.000007453224 -808.701374553233 0.000002486518 -808.701377399626 -0.000002846393 -808.701377474235 -0.000000074609 -808.701377474801 -0.000000000566 -808.701377474878 -0.000000000077 -808.701377474923 -0.000000000045 -808.701377475 16 8.056005683915e+02 -4.793353893037e+03 1.721101099352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -6.27627216e-03 -1.09211652e-01 6.68575426e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012389324 -0.008161676 0.000799253 0.009852438 -0.000526435 0.004591494 -0.012301938 -0.004387092 -0.005521596 0.006543803 0.003059654 0.003011176 0.011616350 -0.017219814 0.014875506 -0.012394152 0.006977519 0.009923146 0.006808157 -0.001975423 0.002970775 0.005576753 0.010262608 -0.003563135 -0.011748699 0.007266852 -0.006020726 0.005964777 0.003698064 0.005707379 -0.003015318 -0.005993029 -0.011476070 0.001220320 0.013808462 -0.005268414 -0.001033819 0.009370910 -0.004423145 0.003331647 -0.003045580 -0.010358364 -0.002495948 0.005308987 0.010035766 0.010368349 0.001964406 0.003727389 -0.000870164 -0.004932190 -0.007458218 0.011226441 -0.006858343 -0.005510474 -0.002408264 -0.005532420 -0.008429022 -0.007064786 0.000926335 0.007209401 -0.013024644 -0.004769640 -0.001791905 0.004977808 0.001419730 0.007223400 0.000969535 -0.007111562 0.002166517 0.007516889 -0.000761481 0.001946964 -0.007095474 -0.001108390 -0.001728197 -0.000817208 0.003918539 0.005899751 -0.007860554 0.001756557 0.001768797 0.003114575 0.005564198 -0.001300960 -0.002043371 0.005151069 -0.003112251 0.005413302 0.000574286 -0.002675216 0.003753908 0.003145930 0.003685065 0.006265696 0.000709861 0.002437207 -0.001048983 -0.004117961 -0.005164052 0.005362611 -0.003462470 -0.002573841 -0.001434742 -0.003460561 -0.005551925 -0.004499198 0.000878105 0.004867652 -0.006336775 -0.002338004 -0.000919126 0.017219814 0.006335647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.718453832043 -808.718935632183 -0.000481800140 -808.718934037885 0.000001594298 -808.718937880206 -0.000003842321 -808.718894131185 0.000043749022 -808.718900085798 -0.000005954614 -808.718896788862 0.000003296936 -808.718900678490 -0.000003889627 -808.718900775175 -0.000000096685 -808.718900776045 -0.000000000870 -808.718900776078 -0.000000000033 -808.718900776106 -0.000000000028 -808.718900776 12 8.043495504246e+02 -4.750146227189e+03 1.700194989391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.919479 -9.919336 -9.917771 -9.916027 -9.911055 -9.908959 -9.908104 -9.907971 -9.907619 -9.906399 -9.906230 -9.906171 -9.905177 -9.904878 -9.904811 -9.903588 -9.903200 -9.903195 -9.902857 -9.902732 -9.901937 -0.807017 -0.778869 -0.773017 -0.742766 -0.708102 -0.678017 -0.676162 -0.672837 -0.670152 -0.643355 -0.617215 -0.557989 -0.551091 -0.545079 -0.540578 -0.534097 -0.509761 -0.495207 -0.470625 -0.458390 -0.436717 -0.417275 -0.415121 -0.411527 -0.404070 -0.396930 -0.392733 -0.378365 -0.375950 -0.373024 -0.371212 -0.368050 -0.346475 -0.336604 -0.330424 -0.321234 -0.320653 -0.312263 -0.306660 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.17425 0.81392 0.71961 0.68888 0.88659 0.86822 0.90640 0.08701 0.10299 0.21353 1.17439 0.81374 0.75242 0.44115 0.90754 0.87401 0.80198 -0.13203 0.02228 0.07192 1.17437 0.81371 0.75137 0.49080 0.90476 0.87724 0.81919 -0.09219 0.00234 0.14270 1.17438 0.81376 0.75501 0.44058 0.91132 0.86472 0.82107 -0.11504 -0.05059 0.13816 1.17442 0.81393 0.74599 0.59960 0.87561 0.89402 0.81293 0.10559 0.23987 0.21777 1.17442 0.81396 0.75546 0.39763 0.88226 0.81117 0.88006 -0.14181 0.06648 -0.18862 1.17436 0.81400 0.74912 0.56942 0.93534 0.87621 0.80997 0.20977 0.08839 0.19998 1.17436 0.81383 0.75290 0.46282 0.89129 0.80105 0.90895 -0.07452 0.15887 -0.22350 1.17436 0.81400 0.74959 0.55839 0.93543 0.87631 0.80803 0.19807 0.05630 0.20901 1.17439 0.81406 0.75126 0.55987 0.89904 0.82379 0.89108 0.09067 0.22998 0.22482 1.17438 0.81400 0.75166 0.56265 0.91997 0.81289 0.88077 0.16091 0.16165 0.14031 1.17441 0.81415 0.75464 0.52695 0.90985 0.88604 0.80584 0.02876 0.14955 0.18455 1.17442 0.81413 0.75396 0.53247 0.90694 0.88636 0.80894 0.01163 0.13802 0.22452 1.17438 0.81398 0.75137 0.56412 0.90064 0.79750 0.91366 0.10121 0.23078 0.16279 1.17439 0.81398 0.75169 0.56501 0.90261 0.78768 0.91901 0.08998 0.20845 0.18952 1.17442 0.81415 0.75485 0.52344 0.91246 0.80978 0.88176 0.13861 0.14388 0.07050 1.17442 0.81413 0.75551 0.52641 0.89475 0.81679 0.89237 -0.01349 0.20121 0.16776 1.17442 0.81417 0.75483 0.53622 0.90941 0.81836 0.87451 0.11066 0.19789 0.05768 1.17441 0.81413 0.75436 0.52760 0.89862 0.78631 0.91956 0.06146 0.18522 0.11930 1.17442 0.81413 0.75450 0.52788 0.89845 0.79099 0.91486 0.04745 0.22810 0.08396 1.17442 0.81416 0.75523 0.53399 0.91459 0.79033 0.89646 0.15942 0.21063 -0.00649 0.50480 0.25740 0.51404 0.21586 0.51522 0.23722 0.51619 0.22870 0.51657 0.25402 0.51436 0.24236 0.51600 0.25896 0.51619 0.25931 0.51664 0.23063 0.51608 0.24239 0.51633 0.25851 0.51601 0.25930 0.51593 0.25604 0.51624 0.25709 0.51609 0.25834 0.51592 0.25458 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.461379 0.272604 0.115707 0.246621 -0.479726 0.548992 -0.426566 0.333941 -0.379495 -0.458967 -0.379209 -0.234747 -0.251388 -0.410438 -0.402331 -0.223856 -0.229858 -0.248155 -0.240971 -0.234719 -0.242739 0.237798 0.270098 0.247556 0.255114 0.229413 0.243282 0.225036 0.224497 0.252727 0.241533 0.225164 0.224685 0.228027 0.226670 0.225578 0.229498 0.00000 3.83146125e-02 -9.55728253e-02 6.42900102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0974 -0.2429 0.1634 0.3085 -107.6327 -120.4184 -114.5573 2.1200 4.3248 -2.6178 6.5701 -6.2156 -0.3545 2.1200 4.3248 -2.6178 -6.1259 29.8732 11.9601 10.8140 -37.0387 3.4614 -7.4872 -6.5812 -21.2094 22.4300 -6044.1537 -2262.0775 -805.4164 93.5602 60.2091 54.7411 159.1366 -36.9122 237.7757 -1412.8939 -1148.9000 -485.5004 69.1651 -75.6645 20.5523 0 -808.7189008 6.044E-9 3.637E-6 4.884696,-4.6211254,-0.2635706,1.5761999,3.2153758,-1.9462337 C01 [X(C21H16)] 0.0383146 -0.0955728 0.06429 @ -0.000011559 0.000003032 0.000010335 0.000000548 -0.000005154 -0.000008144 -0.000000151 0.000009570 0.000000297 -0.000003833 -0.000010263 -0.000001937 0.000006799 0.000006704 -0.000002376 0.000013779 0.000001461 0.000007997 0.000002563 -0.000003526 -0.000002259 0.000001710 0.000000447 -0.000002057 0.000000518 -0.000003205 0.000001190 -0.000007084 0.000001741 0.000003166 -0.000004671 0.000002259 0.000000005 -0.000000470 0.000000597 -0.000001780 0.000003150 -0.000000892 -0.000006819 0.000000528 0.000000678 -0.000000537 0.000000022 0.000003790 -0.000000714 0.000001751 -0.000002809 0.000002583 -0.000004053 -0.000003059 0.000000627 0.000001126 0.000001441 0.000008104 0.000000300 -0.000000431 -0.000002458 -0.000001537 0.000001120 -0.000000335 -0.000000490 0.000000969 -0.000001604 0.000001392 0.000000050 -0.000000996 -0.000002091 0.000001451 0.000001101 -0.000000365 0.000000595 -0.000000192 0.000001560 0.000000160 -0.000004870 -0.000001776 0.000001607 0.000000680 0.000000173 -0.000003886 0.000001333 0.000001176 -0.000001389 -0.000002784 0.000001544 -0.000002216 -0.000004689 0.000000667 -0.000001782 -0.000001803 -0.000001810 0.000002282 -0.000000639 -0.000000999 -0.000000547 0.000003500 0.000001790 -0.000002101 0.000004926 0.000000442 -0.000001340 0.000005851 0.000000972 -0.000001456 -0.000001863 -0.000001394 0.000002785 -0.000001280 -0.000000228 0.000001319 -0.000001558 252.22469999999987 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138262 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28946.inp" -scrdir="/scratch/" chk=000138262-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 000138262 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000140 0.000045 0.112588 0.028522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.853194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.8828022954 242 568 242 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531773 0.000000 2.416415 1.427666 0.000000 2.407503 2.366011 1.489469 0.000000 1.524384 2.372516 2.324605 1.377583 0.000000 1.531620 2.587377 3.613360 3.590738 2.575663 0.000000 2.654426 1.403423 2.465623 3.703620 3.757829 3.291677 0.000000 3.843164 3.798356 2.648491 1.482684 2.545446 4.929898 5.067116 0.000000 3.756012 2.460989 1.413991 2.648286 3.711138 4.873814 2.860594 3.303669 0.000000 2.562255 3.638770 4.840128 4.859223 3.721269 1.416478 4.026549 6.207777 6.064682 0.000000 2.563156 3.231157 3.960368 3.885770 3.120631 1.419267 3.897256 5.030570 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3.827925 4.941990 7.136290 7.008622 2.465026 4.606383 8.487186 6.916671 7.008947 5.941002 1.411631 2.819567 9.480033 8.098484 9.312091 0.000000 5.949505 6.161031 5.056422 3.820903 4.480126 6.983221 7.454945 2.466007 5.554697 8.134925 7.089090 7.796613 6.962880 2.822389 1.410769 9.212356 8.298192 9.288863 2.442827 0.000000 6.658744 6.625403 5.363890 4.337456 5.248869 7.642452 7.827893 2.855055 5.578003 8.907388 7.550515 7.967789 6.964953 2.451374 2.449667 9.933262 8.731695 9.858701 1.414105 1.414827 0.000000 1.112528 2.156682 3.093946 3.090099 2.159085 2.145244 3.002172 4.455337 4.342909 2.594488 3.447799 4.276490 4.806723 5.622842 4.941800 4.006734 4.602239 4.829649 6.894475 6.351053 7.211585 0.000000 2.300700 3.425132 3.385271 2.202569 1.092941 2.954740 4.782418 2.898793 4.741537 3.912778 3.416954 5.815346 5.794422 4.157556 3.019359 4.977368 4.593056 5.264353 5.164509 4.301654 5.231368 2.715524 0.000000 2.946591 2.177804 3.461460 4.541721 4.312607 3.197786 1.096066 5.972808 3.956659 3.560139 3.923016 2.189318 3.455008 6.603495 6.989522 4.496924 4.786679 5.037808 8.009516 8.330420 8.785050 3.095841 5.231300 0.000000 4.603554 3.460568 2.189986 2.972911 4.247763 5.758115 3.954975 3.109651 1.094751 7.006613 5.887369 3.452728 2.181153 2.806265 4.320189 8.143832 7.198270 8.231009 3.872828 5.078699 4.899785 5.191601 5.173400 5.051013 0.000000 2.761484 3.834548 5.077993 5.127079 3.973805 2.177349 4.148290 6.493549 6.283437 1.097550 3.436067 5.556668 6.469563 7.599192 6.951984 2.178654 3.916849 3.441556 8.881064 8.333613 9.212621 2.327514 4.166521 3.608083 7.237367 0.000000 2.757098 3.111352 3.459426 3.332418 2.906855 2.176409 3.916481 4.311883 4.496854 3.433043 1.096564 4.834139 5.080430 4.762372 5.288293 3.920337 2.179244 3.445799 5.983219 6.409791 6.716190 3.814527 3.297076 4.219577 5.162259 4.340034 0.000000 4.821901 3.424001 3.919874 5.385263 5.774770 5.386702 2.182445 6.515612 3.451087 6.019323 5.773820 1.095805 2.178422 6.711074 7.716430 6.901357 6.685196 7.204642 8.013934 8.872803 9.009913 5.105665 6.844475 2.521319 4.350232 6.106512 5.663816 0.000000 5.419120 3.906499 3.430332 4.805665 5.743016 6.349424 3.448591 5.431669 2.176833 7.361278 6.547300 2.176663 1.096005 5.226298 6.668908 8.390497 7.681983 8.536681 6.312532 7.550593 7.400574 5.878266 6.814354 4.355049 2.506143 7.527909 6.038419 2.499884 0.000000 4.860607 4.247933 2.950644 2.752460 3.991019 5.709098 5.156873 2.182568 2.832663 7.109422 5.412436 5.070354 4.064831 1.095281 3.437755 8.066296 6.613339 7.856045 2.172130 3.917168 3.439535 5.711729 4.589133 6.168082 2.319247 7.584825 4.437461 6.042412 4.510055 0.000000 4.267300 4.806206 4.075379 2.725733 2.866195 5.373511 6.152412 2.177336 4.989547 6.345625 5.817093 6.791133 6.294646 3.435159 1.096135 7.512433 7.067015 7.832160 3.915526 2.176377 3.442102 4.441633 2.578650 6.867716 4.928523 6.388274 5.416090 7.868217 7.101310 4.343928 0.000000 4.739987 5.722603 6.967738 6.995889 5.823605 3.450843 5.852970 8.298090 8.134007 2.178818 3.919729 7.194725 8.218658 9.252423 8.815564 1.095966 3.439410 2.178939 10.509018 10.126086 10.912470 4.682687 5.840980 5.135597 9.103205 2.505436 5.016286 7.579689 9.238691 9.122415 8.333246 0.000000 4.737057 5.265169 5.892210 5.808594 5.153401 3.448721 5.691556 6.726964 6.847547 3.915350 2.175074 6.652946 7.176189 7.105885 7.570987 3.437855 1.096050 2.180271 8.204117 8.610012 8.902895 5.574197 5.254350 5.583401 7.557613 5.012895 2.507698 7.228632 8.071064 6.732868 7.612324 4.346336 0.000000 5.473983 6.273636 7.289168 7.265260 6.276746 3.942426 6.476794 8.398151 8.366368 3.443543 3.444436 7.653034 8.514438 9.061307 9.074655 2.180770 2.183457 1.095813 10.236942 10.248459 10.790154 5.903919 6.271816 5.961473 9.240153 4.348026 4.351395 8.064992 9.472509 8.788411 8.840429 2.513531 2.513713 0.000000 7.037740 6.619475 5.265469 4.704980 5.866576 7.907348 7.595913 3.453618 5.063483 9.292047 7.561902 7.442393 6.286491 2.173773 3.915452 10.229151 8.681841 9.960866 1.095918 3.437783 2.179414 7.794814 6.143248 8.620900 4.225811 9.744182 6.560325 8.383492 6.505516 2.494727 5.011431 11.283359 8.679561 10.846404 0.000000 6.644472 6.999946 5.980404 4.694850 5.166807 7.663931 8.315934 3.454808 6.537120 8.717007 7.846262 8.722525 7.931898 3.918251 2.174113 9.789336 9.017832 9.928624 3.437805 1.095889 2.180282 6.924694 4.821736 9.144861 6.083171 8.844238 7.247310 9.798930 8.530637 5.013049 2.502553 10.646968 9.360619 10.872886 4.346394 0.000000 7.747153 7.715653 6.437804 5.433112 6.322199 8.708217 8.902872 3.950725 6.571547 9.967007 8.574356 8.992160 7.934340 3.444685 3.443313 10.968376 9.714838 10.858283 2.182423 2.183077 1.095672 8.287189 6.243566 9.870613 5.816162 10.276111 7.721652 10.017741 8.293136 4.343914 4.348083 11.945852 9.831825 11.764196 2.514438 2.515501 0.000000 C21H16 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 0 252.22469999999987 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,10,11,14,15,7,9,5,6,8,2,3,1,4/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s4;s3;s6;s6;s7;s9s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s1;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4892004 0.1938003 0.1556574 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= 12561 NPrTT= 64750 LenC2= 11080 LenP2D= 35835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.56D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.456580827451 -808.564377180664 -0.107796353213 -808.705196797411 -0.140819616747 -808.702000527926 0.003196269485 -808.717894835720 -0.015894307794 -808.718707546915 -0.000812711196 -808.718748418993 -0.000040872078 -808.718763346547 -0.000014927554 -808.718898564883 -0.000135218335 -808.718906517943 -0.000007953061 -808.718902959141 0.000003558803 -808.718907334479 -0.000004375338 -808.718907437964 -0.000000103485 -808.718907439957 -0.000000001993 -808.718907440047 -0.000000000090 -808.718907440147 -0.000000000100 -808.718907440 16 8.043495134593e+02 -4.750146168248e+03 1.700194945053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 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= 780000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.10D+02 8.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.09D+02 2.19D+00. 111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.47D-01 4.81D-02. 111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.58D-04 9.98D-04. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.29D-08 3.35D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.74D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.69D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.836 -2.588 208.962 21.539 17.115 161.993 538.908 9.079 390.729 75.572 63.169 343.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4576.500S 2017-07-12T17:45:24.000+02:00 -9.91947 -9.91934 -9.91778 -9.91603 -9.91105 -9.90896 -9.90810 -9.90797 -9.90762 -9.90639 -9.90623 -9.90618 -9.90518 -9.90489 -9.90482 -9.90358 -9.90320 -9.90319 -9.90286 -9.90273 -9.90195 -0.80702 -0.77887 -0.77302 -0.74276 -0.70810 -0.67802 -0.67616 -0.67284 -0.67015 -0.64335 -0.61722 -0.55799 -0.55109 -0.54508 -0.54058 -0.53410 -0.50976 -0.49520 -0.47062 -0.45839 -0.43672 -0.41728 -0.41512 -0.41153 -0.40407 -0.39693 -0.39273 -0.37836 -0.37595 -0.37303 -0.37121 -0.36805 -0.34648 -0.33661 -0.33043 -0.32124 -0.32066 -0.31226 -0.30666 -0.30059 -0.29890 -0.29420 -0.28644 -0.26927 -0.22773 -0.22685 -0.22439 -0.22429 -0.21403 -0.18841 -0.06772 -0.04019 -0.03943 -0.03819 -0.03755 -0.02957 0.02230 0.09159 0.09249 0.09391 0.10048 0.10520 0.10841 0.12110 0.12244 0.12446 0.13137 0.13348 0.13541 0.13963 0.14291 0.14796 0.15060 0.15810 0.16458 0.17430 0.17743 0.18470 0.19989 0.20815 0.20983 0.21231 0.21828 0.22164 0.22907 0.23943 0.24419 0.25276 0.25796 0.26620 0.26839 0.28044 0.28345 0.28820 0.29262 0.30016 0.30619 0.31153 0.32280 0.32641 0.32997 0.33397 0.33830 0.34331 0.34582 0.35345 0.35645 0.36267 0.36426 0.36587 0.37436 0.37765 0.38195 0.38884 0.39154 0.39273 0.39914 0.40041 0.40293 0.41161 0.41524 0.41912 0.42058 0.43071 0.43414 0.43867 0.44577 0.44931 0.45944 0.46190 0.47434 0.47460 0.48441 0.50122 0.50935 0.51438 0.51924 0.52761 0.53581 0.54384 0.55918 0.57690 0.58939 0.60037 0.60463 0.61500 0.62172 0.62854 0.63245 0.63321 0.64121 0.65930 0.66962 0.67692 0.68960 0.69891 0.70996 0.72568 0.75466 0.76076 0.78167 0.80906 0.84084 0.86836 0.88807 0.91023 0.91381 0.92379 0.92554 0.93933 0.94128 0.95365 0.96753 0.97311 1.00049 1.01385 1.02441 1.03919 1.04550 1.06170 1.08819 1.11679 1.12688 1.14123 1.15149 1.16319 1.17855 1.20923 1.22622 1.24057 1.25004 1.28117 1.29919 1.32723 1.33732 1.37453 1.47191 1.48854 1.50733 1.52406 22.26482 22.36280 22.43240 22.51017 22.55092 22.55385 22.55846 22.58847 22.59290 22.61100 22.64146 22.66033 22.68245 22.68267 22.69776 22.70211 22.72645 22.76683 22.77727 22.79004 22.80715 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.461448 0.272715 0.115752 0.246389 -0.479692 0.548918 -0.426519 0.333856 -0.379506 -0.458816 -0.379239 -0.234724 -0.251421 -0.410115 -0.402366 -0.223842 -0.229790 -0.248212 -0.241022 -0.234726 -0.242732 0.237783 0.270088 0.247582 0.255094 0.229375 0.243293 0.225032 0.224509 0.252609 0.241553 0.225160 0.224663 0.228062 0.226675 0.225576 0.229486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C C C C C C C C C -0.223665 0.272715 0.115752 0.246389 -0.209605 0.548918 -0.178937 0.333856 -0.124412 -0.229440 -0.135946 -0.009692 -0.026912 -0.157506 -0.160813 0.001318 -0.005127 -0.020150 -0.014347 -0.009150 -0.013247 0.00000 -4.17252284e-02 -1.08750340e-01 -3.42503728e-02 3.02836416e+02 -2.58826651e+00 2.08961607e+02 2.15386308e+01 1.71151270e+01 1.61993408e+02 -4.3528 -2.2268 -0.0005 -0.0002 0.0007 7.4225 20.1904 35.7890 45.8934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0666 35.7838 45.8821 63.5102 85.0848 94.9857 180.5980 196.0052 230.2106 243.5118 257.2771 307.4840 359.2556 403.4024 405.5737 413.4173 437.5282 462.6806 499.5668 565.6310 580.9632 595.3187 612.6184 615.6911 627.1817 641.8631 691.5910 704.3716 704.9873 731.7155 738.7502 762.1140 771.4127 778.9500 801.5471 851.9984 854.6571 858.5481 873.5342 886.8829 920.6079 925.4439 937.8064 950.6106 975.4362 977.7046 985.4409 989.4389 990.6644 994.6315 995.2871 1016.7424 1024.5999 1027.5773 1031.9233 1078.0888 1078.8398 1085.4894 1142.5917 1164.9544 1171.3848 1172.7548 1179.5776 1187.1694 1190.9763 1196.0792 1197.5513 1222.4906 1267.5827 1283.1239 1308.8697 1330.3498 1335.8680 1373.2584 1381.9045 1397.6984 1434.4140 1440.9726 1445.9131 1457.5038 1480.9391 1482.2226 1575.0153 1580.8872 1592.7485 1600.5757 1610.2032 1614.7554 1617.0945 2948.5693 3113.1173 3121.8747 3122.5376 3122.8698 3128.8970 3132.9312 3133.8185 3141.8867 3144.5794 3147.0614 3151.5851 3161.9223 3162.1901 3165.2303 3176.7843 3.7814 5.1581 4.1221 4.6520 4.3608 4.4293 4.4560 4.4010 4.2795 4.6974 5.6802 4.3731 5.2885 2.8090 2.8770 3.2863 3.5956 4.2140 3.5985 5.2664 3.5461 5.9790 5.5451 6.3049 4.9233 3.9535 3.9864 1.7254 1.8294 4.3893 2.5304 1.9234 1.7703 1.8526 2.4795 1.3085 1.2790 1.5658 3.6450 1.5877 1.4737 1.5342 4.4178 1.4521 1.3890 1.4262 1.4529 3.9003 6.0153 1.3242 1.3205 2.4371 2.1194 2.0872 1.9333 1.8698 1.6015 2.1970 1.6979 1.2716 1.0588 1.0541 1.4138 1.1127 1.1283 2.3772 1.3681 2.0139 2.1719 1.5548 1.7551 1.2999 2.3588 6.5860 8.2923 5.4148 2.2930 2.1872 2.4538 3.0878 2.3386 2.3991 6.1973 6.1064 6.1408 7.4784 6.3511 6.6345 6.6709 1.0808 1.0874 1.0860 1.0849 1.0849 1.0876 1.0898 1.0913 1.0925 1.0961 1.0946 1.0958 1.1002 1.1013 1.1013 1.0953 0.0009 0.0039 0.0051 0.0111 0.0186 0.0235 0.0856 0.0996 0.1336 0.1641 0.2215 0.2436 0.4022 0.2693 0.2788 0.3309 0.4055 0.5315 0.5291 0.9927 0.7052 1.2485 1.2261 1.4082 1.1410 0.9597 1.1234 0.5044 0.5357 1.3846 0.8136 0.6582 0.6207 0.6623 0.9386 0.5596 0.5504 0.6800 1.6387 0.7358 0.7359 0.7742 2.2892 0.7731 0.7787 0.8032 0.8313 2.2497 3.4783 0.7719 0.7707 1.4844 1.3109 1.2985 1.2129 1.2805 1.0982 1.5252 1.3060 1.0167 0.8560 0.8542 1.1590 0.9239 0.9429 2.0037 1.1560 1.7733 2.0561 1.5082 1.7716 1.3555 2.4801 7.3178 9.3299 6.2325 2.7797 2.6757 3.0225 3.8648 3.0220 3.1055 9.0578 8.9917 9.1784 11.2878 9.7019 10.1923 10.2780 5.5363 6.2088 6.2363 6.2322 6.2335 6.2732 6.3025 6.3144 6.3540 6.3857 6.3875 6.4125 6.4809 6.4881 6.5011 6.5129 0.0042 0.1056 0.1153 0.2140 0.2758 0.3860 1.0061 1.6957 1.3623 1.2442 0.8669 0.1138 0.4150 0.1080 0.7356 3.3344 1.4417 2.4248 8.2050 7.9880 14.0431 6.6743 1.6989 1.3036 0.2071 12.6652 7.7866 50.2304 39.7608 2.7924 24.6465 43.2305 29.5101 81.5560 18.5317 2.1433 2.1672 7.5082 4.8357 6.3224 5.0660 1.2485 5.1902 1.6912 0.1228 1.3513 0.2007 0.0077 1.1578 0.1853 0.2889 5.7166 7.1084 14.2762 6.6913 4.6255 12.4111 7.4319 0.3954 1.1213 0.1585 0.0108 2.4343 1.5697 0.6384 0.8732 0.5765 2.3408 0.5509 0.3066 8.3056 2.7443 13.1034 0.5501 0.3081 4.5655 11.6741 8.9604 4.9597 11.4212 37.0961 8.6977 1.9616 1.1287 2.6105 2.1168 18.3848 4.5745 1.5316 10.4461 8.8574 1.3109 3.7879 1.1378 0.4902 11.1389 12.9343 32.6660 39.5616 29.2408 21.3207 39.8897 24.8140 21.3673 5.8075 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.01 0.00 0.03 0.02 0.00 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