Gaussian 09 GINC-KIMIK2133 CBGUSER 000075295 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26873.inp" -scrdir="/scratch/" chk=000075295.chk nprocshared=8 mem=31GB #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 000075295 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 5 17 6 8 7 9 16 18 19 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 1.1603 1.4915 1.5381 1.5628 1.1022 1.395 1.395 1.3722 1.3723 1.4733 1.0964 1.0983 1.3948 1.087 1.3948 1.0833 1.3949 1.0848 1.3949 1.0852 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 2 2 7 2 2 2 16 16 18 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 4 5 17 5 17 17 6 8 8 7 9 9 16 18 19 18 19 19 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 112.4007 114.3533 105.5215 111.9482 106.741 105.0746 119.9953 120.0078 119.9969 118.3163 118.3165 123.3672 112.9216 111.4435 108.5032 110.4163 108.0618 105.1181 120.0045 120.8238 119.1716 118.3187 123.7106 117.9545 119.9897 122.6328 117.36 118.3069 122.0737 119.6192 120.0007 120.0079 119.9914 120.0065 120.0241 119.9686 120.0077 120.0356 119.9558 120.0 120.0059 119.9941 120.0006 120.0006 119.9988 120.0007 120.0083 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 16 16 5 5 6 6 -1 -2 180.0394 estimate D2E/DX2|estimate D2E/DX2 180.0517 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 4 4 5 5 17 17 3 3 5 5 17 17 3 3 3 4 4 4 17 17 17 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 3 3 20 20 4 4 21 21 3 3 22 22 4 4 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 18 19 16 18 19 16 18 19 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 80.9408 -99.0826 -149.9848 29.9918 -35.0243 144.9524 40.3405 -139.6842 -89.973 90.0023 155.5692 -24.4554 57.0841 -67.8755 176.852 -173.6152 61.4251 -53.8474 -58.1375 176.9029 61.6304 179.9847 -0.1083 0.0081 179.9151 -179.9844 1.5825 -0.0078 -178.4409 179.9878 1.4812 0.0138 -178.4928 -179.9845 -0.1649 -0.0105 179.8091 -0.0019 179.9525 -179.9104 0.044 -0.0086 -179.6676 178.5851 -1.074 0.0013 -179.6476 178.5156 -1.1334 0.0019 179.9352 -179.8223 0.111 -0.0046 179.9087 -179.959 -0.0457 0.0006 -179.8987 179.6599 -0.2395 0.0049 -179.9084 179.6541 -0.2592 0.0028 179.9021 -179.9305 -0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6986 LenP2D= 23771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.31D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00255 0.00584 0.01540 0.01698 0.02016 0.02106 0.02144 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02163 0.02168 0.02203 0.02210 0.02270 0.02315 0.02330 0.04801 0.04994 0.05626 0.05989 0.06193 0.07073 0.07952 0.13471 0.14856 0.15917 0.15998 0.16000 0.16000 0.16001 0.16003 0.16005 0.16029 0.16135 0.16360 0.17674 0.19952 0.21588 0.21941 0.21985 0.22009 0.22070 0.23235 0.23616 0.24370 0.25771 0.26371 0.30400 0.33453 0.33846 0.34048 0.34855 0.35157 0.35195 0.35262 0.35265 0.35267 0.35268 0.35274 0.35318 0.35364 0.35634 0.36179 0.42097 0.42435 0.42857 0.43312 0.43777 0.45889 0.46456 0.46471 0.46657 0.47187 0.50021 0.50324 1.24912 RFO step: Lambda=-4.30412805D-09. 1 2 0.00022212 0.00000002 0.00000001 0.00000001 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 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 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 2.25518 2.89895 2.90845 2.95960 2.09413 2.68367 2.67636 2.67942 2.67960 2.78385 2.09066 2.08995 2.66490 2.07362 2.66945 2.07155 2.67344 2.07003 2.67027 2.07473 2.67465 2.07074 2.67272 2.07091 2.66764 2.07060 2.67189 2.07076 2.07041 2.07048 1.96880 1.99807 1.87959 1.87985 1.87288 1.85769 2.06315 2.15450 2.06535 2.11784 2.09120 2.07297 1.99284 1.92183 1.89204 1.90718 1.88974 1.85484 2.11324 2.08150 2.08844 2.10412 2.08684 2.09198 2.10825 2.10637 2.06838 2.10838 2.08583 2.08895 2.09570 2.09161 2.09587 2.09936 2.09060 2.09321 2.10013 2.08788 2.09515 2.09489 2.09284 2.09545 2.08371 2.09944 2.10002 2.08665 2.09851 2.09801 3.15042 3.15967 1.24007 -1.88011 -2.88519 0.27781 -0.82328 2.33972 0.71101 -2.48336 -1.51097 1.57785 2.77828 -0.41609 1.08306 -1.06981 -3.09220 -2.99527 1.13504 -0.88734 -0.99124 3.13908 1.11669 -3.12099 0.01629 0.00031 3.13759 3.11972 -0.04312 -0.00043 3.11991 3.08612 -0.07911 -0.00323 3.11472 -3.08922 0.05952 0.00095 -3.13349 0.00121 -3.13699 -3.13606 0.00892 0.00146 3.13670 -3.11643 0.01882 -0.00096 3.13269 -3.12175 0.01189 0.00312 -3.13472 3.13755 -0.00029 -0.00258 -3.13738 3.13561 0.00081 0.00264 3.13712 -3.13259 0.00188 0.00246 3.13726 -3.13116 0.00365 -0.00490 -3.13938 3.13293 -0.00155 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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 -0.00002 0.00001 0.00001 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 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 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 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -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 -0.00004 0.00000 -0.00018 -0.00014 -0.00022 -0.00017 -0.00020 -0.00016 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00033 0.00031 0.00033 0.00032 0.00038 0.00037 0.00013 0.00020 0.00013 0.00019 0.00008 0.00015 -0.00018 -0.00017 -0.00018 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 0.00000 0.00006 0.00002 0.00008 -0.00002 -0.00008 -0.00003 -0.00009 0.00002 -0.00002 -0.00005 -0.00009 0.00000 -0.00004 0.00006 0.00002 0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00000 0.00005 0.00004 0.00002 0.00000 0.00008 0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00015 0.00017 0.00012 0.00015 0.00018 0.00021 0.00007 0.00013 0.00009 0.00015 0.00004 0.00010 -0.00016 -0.00016 -0.00015 -0.00024 -0.00024 -0.00023 -0.00020 -0.00021 -0.00019 0.00005 0.00008 0.00002 0.00006 -0.00006 -0.00012 -0.00003 -0.00009 0.00002 -0.00001 -0.00005 -0.00008 0.00000 -0.00003 0.00006 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00007 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00004 0.00001 0.00003 0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 2.25515 2.89897 2.90841 2.95958 2.09414 2.68365 2.67638 2.67943 2.67958 2.78384 2.09067 2.08995 2.66492 2.07362 2.66943 2.07155 2.67344 2.07003 2.67028 2.07472 2.67463 2.07074 2.67273 2.07091 2.66766 2.07060 2.67188 2.07076 2.07041 2.07048 1.96872 1.99809 1.87960 1.87987 1.87288 1.85773 2.06314 2.15449 2.06536 2.11776 2.09126 2.07299 1.99283 1.92187 1.89207 1.90717 1.88973 1.85480 2.11323 2.08151 2.08843 2.10411 2.08683 2.09200 2.10823 2.10637 2.06839 2.10836 2.08585 2.08895 2.09569 2.09161 2.09588 2.09935 2.09061 2.09321 2.10013 2.08790 2.09512 2.09490 2.09283 2.09546 2.08371 2.09945 2.10000 2.08665 2.09850 2.09802 3.15043 3.15968 1.24021 -1.87994 -2.88507 0.27796 -0.82310 2.33993 0.71108 -2.48322 -1.51088 1.57801 2.77831 -0.41599 1.08290 -1.06997 -3.09235 -2.99551 1.13481 -0.88757 -0.99144 3.13887 1.11650 -3.12094 0.01638 0.00032 3.13765 3.11967 -0.04324 -0.00046 3.11982 3.08614 -0.07912 -0.00328 3.11464 -3.08923 0.05949 0.00101 -3.13346 0.00121 -3.13698 -3.13609 0.00890 0.00147 3.13669 -3.11639 0.01884 -0.00095 3.13268 -3.12168 0.01194 0.00309 -3.13473 3.13755 -0.00027 -0.00260 -3.13742 3.13558 0.00076 0.00266 3.13714 -3.13256 0.00192 0.00247 3.13729 -3.13112 0.00370 -0.00491 -3.13939 3.13290 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.000691 0.000222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.425420e-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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 5 17 6 8 7 9 16 18 19 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 1.1934 1.5341 1.5391 1.5662 1.1082 1.4201 1.4163 1.4179 1.418 1.4732 1.1063 1.106 1.4102 1.0973 1.4126 1.0962 1.4147 1.0954 1.413 1.0979 1.4154 1.0958 1.4143 1.0959 1.4117 1.0957 1.4139 1.0958 1.0956 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 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 3 3 3 4 4 5 2 2 6 2 2 7 2 2 2 16 16 18 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 4 5 17 5 17 17 6 8 8 7 9 9 16 18 19 18 19 19 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 112.8037 114.4809 107.6926 107.7075 107.308 106.4377 118.2098 123.4436 118.3356 121.343 119.8172 118.7723 114.1813 110.113 108.4061 109.2733 108.2739 106.2747 121.0795 119.261 119.659 120.5572 119.5673 119.8616 120.7936 120.6862 118.5093 120.8012 119.5093 119.6882 120.0749 119.8402 120.0846 120.2843 119.7824 119.9323 120.3288 119.6266 120.0431 120.0283 119.9109 120.0605 119.3875 120.289 120.3224 119.556 120.2356 120.2072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 16 5 6 -1 180.506 -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 4 4 5 5 17 17 3 3 5 5 17 17 3 3 3 4 4 4 17 17 17 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 3 3 20 20 4 4 21 21 3 3 22 22 4 4 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 18 19 16 18 19 16 18 19 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 71.0507 -107.7226 -165.3091 15.9176 -47.1704 134.0563 40.7377 -142.286 -86.572 90.4044 159.1837 -23.84 62.0547 -61.2956 -177.1698 -171.6165 65.0332 -50.841 -56.7937 179.8559 63.9817 -178.8195 0.9336 0.0175 179.7706 178.7471 -2.4704 -0.0248 178.7578 176.8219 -4.5325 -0.1853 178.4603 -176.9995 3.4105 0.0545 -179.5356 0.0691 -179.7365 -179.6831 0.5113 0.0835 179.7197 -178.5581 1.078 -0.0548 179.4899 -178.8634 0.6813 0.1788 -179.6062 179.7682 -0.0169 -0.1476 -179.7587 179.6575 0.0464 0.1512 179.7435 -179.4844 0.1079 0.1408 179.7517 -179.4021 0.2089 -0.2809 -179.8734 179.5039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547669 0.000000 3.796823 1.491458 0.000000 4.980570 1.538137 2.517690 0.000000 2.633644 1.562804 2.566928 2.570049 0.000000 4.676195 2.500111 1.394952 3.262115 3.806945 0.000000 5.789148 2.500248 2.902532 1.372231 3.353996 3.659154 0.000000 3.827054 2.500345 1.395042 3.424372 2.921702 2.416168 3.386467 0.000000 5.675189 2.500309 3.674886 1.372301 3.354315 4.169025 2.416127 4.731525 0.000000 5.435872 3.781910 2.416088 4.508843 4.933863 1.394842 4.625556 2.789924 5.489682 0.000000 7.106406 3.781942 4.249982 2.375755 4.574911 4.824784 1.394757 4.726401 2.789838 5.724396 0.000000 4.725301 3.782015 2.416030 4.627549 4.287975 2.789682 4.412975 1.394895 5.928114 2.415951 5.641706 0.000000 7.013983 3.782053 4.810708 2.375804 4.575200 5.222134 2.789701 5.766988 1.394915 6.442847 2.415953 6.891814 0.000000 5.457106 4.281275 2.789816 5.071078 5.127389 2.415890 4.943479 2.416139 6.246368 1.394777 6.086333 1.394915 7.184911 0.000000 7.638220 4.281310 5.041941 2.743173 5.076574 5.497184 2.415777 5.764806 2.416173 6.544109 1.394651 6.770443 1.395042 7.115810 0.000000 1.160318 2.531121 3.042249 3.882918 1.473326 4.111580 4.689701 3.200138 4.611548 5.053756 5.980076 4.344706 5.919071 5.150385 6.502519 0.000000 3.543694 1.102248 2.078279 2.134837 2.133851 2.579786 3.343368 3.295274 2.556365 3.940768 4.485083 4.442123 3.933686 4.697669 4.718533 2.705867 0.000000 3.186507 2.212943 2.914187 2.850980 1.096353 4.286783 3.195634 2.818570 3.813838 5.264197 4.364313 4.156948 4.835342 5.211897 5.062725 2.121232 3.067067 0.000000 3.151725 2.176712 3.484200 2.747446 1.098304 4.611211 3.694798 3.988912 3.096851 5.844429 4.701651 5.367102 4.247947 6.158632 4.929795 2.092931 2.448558 1.742515 0.000000 5.099806 2.721224 2.163617 3.277905 4.160130 1.086961 3.912715 3.406700 3.844214 2.145946 4.923980 3.876561 4.869833 3.395267 5.333746 4.523543 2.418380 4.810657 4.762701 0.000000 5.654091 2.740891 2.671970 2.169466 3.442149 3.536729 1.083292 2.719680 3.410817 4.258345 2.129655 3.608564 3.872315 4.288356 3.383053 4.625085 3.738422 3.062359 4.034828 4.072653 0.000000 3.658238 2.752176 2.180623 3.581425 2.622432 3.416041 3.452235 1.084810 4.893747 3.873699 4.752507 2.124479 5.883623 3.380507 5.825364 2.967048 3.686941 2.158037 3.661337 4.328653 2.725811 0.000000 5.418810 2.713180 3.999223 2.154638 3.424510 4.399551 3.402125 5.165189 1.085204 5.779358 3.875022 6.381482 2.149363 6.639596 3.396998 4.459368 2.343838 4.127247 2.991317 3.918686 4.316335 5.361552 0.000000 6.290071 4.652707 3.400369 5.280880 5.891352 2.154182 5.428399 3.876024 6.112481 1.086100 6.405806 3.400138 6.995014 2.153947 7.124971 5.975777 4.643239 6.294259 6.743315 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8.704894 5.367449 6.094179 3.829311 6.124946 6.491322 3.400095 6.775643 3.400371 7.476760 2.154047 7.724867 2.154213 8.041729 1.086140 7.563668 5.782369 6.059246 5.923614 6.294952 4.274672 6.815436 4.292899 7.999770 2.480420 8.406025 2.480914 8.920833 0.000000 0.7632493 0.3975398 0.3058535 -9.91402 -9.91032 -9.90882 -9.90859 -9.90831 -9.90495 -9.90468 -9.90399 -9.90334 -9.90296 -9.90278 -0.84703 -0.80983 -0.79023 -0.75101 -0.69260 -0.69209 -0.68385 -0.68153 -0.61145 -0.56477 -0.55219 -0.54981 -0.52419 -0.48549 -0.46956 -0.46359 -0.43498 -0.42041 -0.41244 -0.40763 -0.40502 -0.38905 -0.38548 -0.37879 -0.36675 -0.34627 -0.33812 -0.32807 -0.31824 -0.31110 -0.30401 -0.30004 -0.29388 -0.29130 -0.28820 -0.23933 -0.23734 -0.23167 -0.22053 -0.04827 -0.04352 -0.03978 -0.03125 -0.00010 0.00636 0.06978 0.08291 0.08404 0.09504 0.09785 0.11002 0.12712 0.13122 0.13231 0.13697 0.13825 0.14403 0.15085 0.15646 0.16412 0.17357 0.18621 0.19433 0.20567 0.21291 0.22195 0.23009 0.23430 0.24082 0.25627 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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 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 1 N 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 H 1S|2S|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 1.16036 0.82965 0.94853 0.72634 1.02814 0.87788 0.83723 0.16781 0.20269 0.20988 1.17425 0.81389 0.71895 0.69710 0.88578 0.85543 0.91320 0.04114 0.06145 0.19894 1.17432 0.81384 0.75513 0.38467 0.84701 0.85901 0.91308 -0.02239 -0.01081 -0.20933 1.17434 0.81383 0.75702 0.34918 0.89637 0.84897 0.87466 -0.14141 -0.00650 -0.08946 1.17423 0.81413 0.72735 0.66047 0.86158 0.89713 0.93773 0.12926 0.14950 0.17857 1.17434 0.81400 0.75204 0.53717 0.85802 0.86375 0.91779 0.18228 0.12887 0.19822 1.17430 0.81394 0.75223 0.53132 0.94017 0.84110 0.87360 0.11373 0.14856 0.20237 1.17432 0.81398 0.75058 0.52930 0.85738 0.87285 0.91562 0.13547 0.15616 0.18999 1.17431 0.81400 0.75085 0.53446 0.92767 0.84988 0.87645 0.07282 0.24401 0.22315 1.17438 0.81410 0.75623 0.51195 0.84483 0.86365 0.91643 0.10293 0.15300 0.09594 1.17438 0.81407 0.75596 0.51626 0.92050 0.83759 0.86608 -0.01653 0.20713 0.17319 1.17437 0.81408 0.75492 0.52217 0.85030 0.85564 0.92003 0.15791 0.08763 0.12498 1.17438 0.81410 0.75606 0.51238 0.93230 0.83061 0.86148 0.09601 0.12692 0.13126 1.17438 0.81413 0.75547 0.52186 0.85759 0.86831 0.90031 0.18399 0.16926 -0.00167 1.17438 0.81413 0.75556 0.51905 0.93805 0.83379 0.85502 0.13265 0.14719 0.07657 1.17462 0.81374 0.78358 0.31535 0.91571 0.82047 0.79592 0.13524 0.18745 0.20681 0.51724 0.25849 0.51050 0.22771 0.50882 0.22214 0.52028 0.23852 0.52060 0.20993 0.52384 0.23319 0.52098 0.22908 0.52056 0.24758 0.52085 0.24597 0.52097 0.24669 0.52082 0.24542 0.52034 0.24562 0.52009 0.24406 3.5460 2.2222 0.6473 4.2346 -96.6973 -99.7103 -85.6560 -14.9913 -3.7319 0.2997 -2.6761 -5.6891 8.3652 -14.9913 -3.7319 0.2997 60.1366 35.4081 -1.6149 29.8145 59.6701 4.4160 -5.8235 2.7931 1.0426 16.1871 -3015.9478 -1619.1406 -475.1027 -105.7759 -56.3875 -165.5753 -26.0801 -3.8278 -4.5091 -843.2492 -582.1623 -307.3269 34.6919 13.2312 -5.7675 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 0 194.16719999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605008 0.000000 3.950471 1.534057 0.000000 4.989944 1.539086 2.559742 0.000000 2.666430 1.566155 2.607178 2.507577 0.000000 5.041408 2.535695 1.420137 3.205685 3.898212 0.000000 5.864762 2.578649 3.019072 1.417887 3.324933 3.621637 0.000000 3.869562 2.598829 1.416271 3.592331 2.995221 2.435545 3.682254 0.000000 5.705787 2.559256 3.784745 1.417984 3.341644 4.197213 2.440605 4.939085 0.000000 5.872507 3.847939 2.464373 4.494595 5.061009 1.410202 4.632569 2.820601 5.542932 0.000000 7.159251 3.876132 4.396747 2.458138 4.536158 4.815852 1.412611 5.054126 2.818703 5.754402 0.000000 4.902613 3.891275 2.461460 4.780217 4.403766 2.814796 4.681240 1.414726 6.127131 2.440679 5.956862 0.000000 7.031703 3.865618 4.955996 2.461581 4.551419 5.263550 2.824171 6.034213 1.413045 6.510818 2.443835 7.151642 0.000000 5.818798 4.385393 2.852612 5.154244 5.270884 2.447936 5.091198 2.451761 6.386742 1.415364 6.271243 1.411653 7.363686 0.000000 7.672034 4.384594 5.207408 2.846704 5.045773 5.527491 2.451713 6.085764 2.448558 6.606988 1.414342 7.083357 1.413904 7.318342 0.000000 1.193388 2.552092 3.141080 3.848618 1.473151 4.363391 4.708191 3.234822 4.610443 5.355611 5.979050 4.483800 5.904800 5.411154 6.493616 0.000000 3.609184 1.108165 2.148172 2.147475 2.159421 2.710505 3.431287 3.357994 2.622302 4.075445 4.592746 4.534366 4.025678 4.826922 4.834154 2.745426 0.000000 3.211411 2.206457 2.881570 2.788175 1.106330 4.268647 3.122020 2.857809 3.814778 5.279738 4.288694 4.220738 4.820181 5.265771 5.018311 2.114249 3.086366 0.000000 3.184211 2.183984 3.533395 2.643616 1.105953 4.702055 3.587656 4.074928 3.022285 5.966831 4.561148 5.487644 4.134209 6.300339 4.791686 2.101198 2.494100 1.769994 0.000000 5.504686 2.710576 2.178138 3.111189 4.229362 1.097315 3.738905 3.430327 3.762748 2.173528 4.762976 3.912100 4.782097 3.440062 5.214781 4.791925 2.552421 4.764762 4.829372 0.000000 5.744376 2.784308 2.719996 2.178540 3.421488 3.414979 1.096218 2.999239 3.435094 4.183627 2.176973 3.851236 3.920175 4.373581 3.443061 4.654269 3.789706 2.988306 3.957253 3.836080 0.000000 3.416908 2.841319 2.188428 3.823007 2.634130 3.438513 3.878344 1.095411 5.154270 3.915581 5.219857 2.163500 6.229833 3.432357 6.260566 2.781267 3.695769 2.221707 3.704480 4.349582 3.190119 0.000000 5.443897 2.751236 4.085592 2.179384 3.441418 4.443467 3.436371 5.317891 1.097899 5.838657 3.916584 6.532469 2.176882 6.758070 3.441239 4.468218 2.377612 4.172041 2.988440 3.889012 4.343517 5.536171 0.000000 6.804661 4.709757 3.453010 5.223289 6.026899 2.174219 5.366607 3.916357 6.116038 1.095787 6.350044 3.435992 6.995411 2.181492 7.104085 6.324594 4.786430 6.308243 6.871042 2.498455 5.009632 5.011331 6.368023 0.000000 7.924320 4.752562 5.052225 3.447986 5.340256 5.439726 2.175840 5.498605 3.914563 6.184901 1.095880 6.237659 3.437853 6.554992 2.179011 6.757178 5.557449 4.916580 5.444154 5.498560 2.502821 5.636237 5.012437 6.756899 0.000000 5.259903 4.772194 3.448899 5.657284 5.023783 3.910461 5.442821 2.175924 7.039073 3.436223 6.676148 1.095715 8.033540 2.177646 7.880631 4.970603 5.471098 4.677364 6.117853 5.007774 4.512130 2.479276 7.471900 4.345581 6.845255 0.000000 7.716625 4.735794 5.899988 3.451322 5.361691 6.131870 3.919944 7.038530 2.177547 7.398255 3.438714 8.169361 1.095799 8.332841 2.179928 6.638235 4.709388 5.724172 4.798115 5.526808 5.015897 7.232618 2.503239 7.807393 4.346010 9.074188 0.000000 6.720503 5.480896 3.948219 6.212262 6.337385 3.441948 6.060062 3.445742 7.436152 2.183539 7.167304 2.180552 8.364750 1.095614 8.250848 6.406589 5.898791 6.286076 7.380131 4.345838 5.289767 4.334554 7.818871 2.517245 7.350961 2.513365 9.332167 0.000000 8.733019 5.480163 6.272454 3.942353 6.096671 6.531396 3.444915 7.115987 3.442546 7.547968 2.182079 8.061949 2.181380 8.260869 1.095653 7.551716 5.908281 6.017962 5.783041 6.183493 4.348021 7.278400 4.346939 7.979843 2.512886 8.831482 2.514060 9.149498 0.000000 0.7207464 0.3870904 0.2904401 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6951 LenP2D= 23573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.69D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.003543867324 -633.066081483223 -0.062537615899 -633.144267778977 -0.078186295754 -632.851487599776 0.292780179201 -633.217658500722 -0.366170900947 -633.240123502634 -0.022465001911 -633.240738805027 -0.000615302393 -633.240784955890 -0.000046150863 -633.240794209192 -0.000009253302 -633.240923037376 -0.000128828184 -633.240923189232 -0.000000151856 -633.240923221860 -0.000000032628 -633.240923360604 -0.000000138744 -633.240923389096 -0.000000028492 -633.240923389679 -0.000000000583 -633.240923389738 -0.000000000059 -633.240923389718 0.000000000020 -633.240923390 17 6.308304582709e+02 -3.411870927126e+03 1.176972589759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39511912e+00 8.74280147e-01 2.54675472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.064153526 -0.031929045 -0.016313209 0.007796029 -0.013332394 -0.013030464 0.000757788 -0.009762480 0.007563212 -0.056960968 -0.022398208 -0.005137185 0.002424914 0.000211246 -0.004412960 0.000330300 0.004291024 -0.008258265 0.013499416 0.017921128 0.023050874 -0.005397045 0.005353640 0.009880279 0.023130217 -0.005979349 -0.012637024 -0.000388873 0.006444635 -0.008807951 0.003395659 0.008525930 0.010247839 -0.005570942 0.002508449 0.008458961 0.011932257 -0.004866552 -0.008594742 -0.009880224 0.009326277 0.002454037 0.012850919 0.004948515 0.001564160 0.064484787 0.032322385 0.018781289 0.002702305 -0.003485689 -0.004014962 -0.002168628 0.001885699 0.005748641 0.004197622 -0.003374919 -0.001993845 0.004356442 -0.002433205 -0.004942446 -0.009140084 0.000838651 -0.000035362 0.002380764 -0.007035471 0.002763423 -0.003734032 -0.004387432 -0.004914145 -0.001378751 0.003977071 -0.005108531 0.001575603 0.004598536 0.004738589 -0.003696506 0.000407865 0.005505819 0.005510944 -0.001659850 -0.003742375 -0.004969364 0.004621447 0.000484521 0.006112977 0.002462101 0.000701824 0.064484787 0.014777569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.256253936909 -633.256289409729 -0.000035472820 -633.256289481025 -0.000000071296 -633.256289488073 -0.000000007048 -633.256289561892 -0.000000073818 -633.256289566285 -0.000000004393 -633.256289566487 -0.000000000202 -633.256289566510 -0.000000000022 -633.256289566518 -0.000000000008 -633.256289567 9 6.297945282800e+02 -3.377250748239e+03 1.160244176488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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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 H 1S 2S 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 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 1 N 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 H 1S|2S|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 1.16044 0.82962 0.95365 0.74972 0.99109 0.89270 0.82465 0.18140 0.20658 0.22297 1.17430 0.81393 0.71865 0.70342 0.87289 0.85103 0.90767 0.04055 0.06848 0.20167 1.17440 0.81391 0.75201 0.43372 0.84240 0.85456 0.88367 -0.02308 -0.03123 -0.15869 1.17442 0.81391 0.75420 0.40689 0.88454 0.83442 0.85563 -0.13760 0.00796 -0.08852 1.17425 0.81413 0.72663 0.66384 0.86997 0.88731 0.93138 0.13854 0.14371 0.17011 1.17438 0.81404 0.75150 0.55766 0.85937 0.86489 0.89055 0.17593 0.09739 0.20404 1.17438 0.81400 0.75153 0.55874 0.93092 0.82911 0.85485 0.10477 0.16200 0.19991 1.17437 0.81402 0.74959 0.56699 0.85071 0.88102 0.88636 0.12044 0.16182 0.19888 1.17439 0.81404 0.75057 0.55808 0.91404 0.83565 0.86467 0.06733 0.24438 0.22146 1.17442 0.81414 0.75534 0.52800 0.84269 0.87297 0.88838 0.08882 0.15434 0.11481 1.17442 0.81413 0.75560 0.52933 0.91020 0.83189 0.86100 -0.02295 0.20638 0.16847 1.17441 0.81412 0.75495 0.53124 0.85154 0.86029 0.89214 0.16981 0.06223 0.13320 1.17442 0.81414 0.75537 0.52693 0.92295 0.82300 0.85734 0.08749 0.13644 0.12678 1.17442 0.81416 0.75524 0.53871 0.85547 0.87405 0.87302 0.16989 0.15048 0.03452 1.17442 0.81416 0.75532 0.53885 0.93172 0.82316 0.84689 0.12686 0.14986 0.08176 1.17467 0.81377 0.78770 0.33172 0.89339 0.82586 0.78039 0.13615 0.18206 0.21579 0.51245 0.25315 0.50554 0.23096 0.50480 0.21993 0.51581 0.24903 0.51472 0.23198 0.51831 0.24449 0.51612 0.24800 0.51597 0.25697 0.51575 0.25653 0.51595 0.25614 0.51588 0.25571 0.51566 0.25403 0.51556 0.25330 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.012821 -0.352598 0.458331 0.494156 -0.519882 -0.389754 -0.380210 -0.404214 -0.444603 -0.233904 -0.228460 -0.243926 -0.224867 -0.239966 -0.243018 -0.141507 0.234405 0.263495 0.275267 0.235155 0.253296 0.237200 0.235875 0.227059 0.227719 0.227913 0.228405 0.230313 0.231141 0.00000 1.31349336e+00 1.02192981e+00 1.54518113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3386 2.5975 0.3927 4.2482 -94.5176 -102.1693 -87.0748 -15.1568 -3.5116 0.9250 0.0696 -7.5821 7.5124 -15.1568 -3.5116 0.9250 53.8243 57.6802 -4.8981 32.4764 59.1771 5.2691 -4.4138 2.3267 -5.3619 13.6355 -3069.2159 -1802.2423 -472.4567 -70.7370 -32.4160 -177.9104 9.9728 27.1897 25.6951 -884.8676 -600.3550 -325.1757 59.8454 38.5874 7.8015 0 -633.2562896 5.74E-9 1.029E-5 0.0517617,-5.6370712,5.5853095,-11.2687225,-2.6108251,0.6877243 C01 [X(C15H13N1)] 1.3134934 1.0219298 0.1545181 @ 0.000030332 0.000011578 -0.000016499 0.000008944 -0.000005281 0.000003262 -0.000004253 0.000015077 -0.000002922 0.000008309 -0.000009127 -0.000017028 -0.000000810 -0.000001061 -0.000019877 0.000007853 -0.000005844 0.000012549 -0.000003858 0.000000959 0.000009430 0.000002739 -0.000007416 0.000007251 -0.000013754 0.000010645 -0.000008413 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AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000075295 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28272.inp" -scrdir="/scratch/" chk=000075295-Freq.chk nprocshared=8 mem=31GB #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 000075295 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000052 0.079195 0.030471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.074402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.9557620143 186 436 186 55 55 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 29 29 29 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 0 194.16719999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605007 0.000000 3.950471 1.534057 0.000000 4.989944 1.539086 2.559742 0.000000 2.666430 1.566155 2.607178 2.507577 0.000000 5.041408 2.535695 1.420138 3.205685 3.898212 0.000000 5.864762 2.578650 3.019073 1.417888 3.324934 3.621637 0.000000 3.869561 2.598829 1.416271 3.592332 2.995221 2.435545 3.682255 0.000000 5.705787 2.559256 3.784746 1.417984 3.341645 4.197214 2.440605 4.939086 0.000000 5.872507 3.847939 2.464373 4.494595 5.061008 1.410202 4.632569 2.820601 5.542932 0.000000 7.159251 3.876133 4.396748 2.458138 4.536158 4.815852 1.412611 5.054127 2.818703 5.754401 0.000000 4.902613 3.891275 2.461459 4.780217 4.403765 2.814797 4.681240 1.414726 6.127131 2.440680 5.956862 0.000000 7.031703 3.865619 4.955996 2.461581 4.551419 5.263549 2.824171 6.034213 1.413045 6.510818 2.443835 7.151642 0.000000 5.818797 4.385393 2.852611 5.154243 5.270883 2.447935 5.091198 2.451761 6.386742 1.415364 6.271243 1.411654 7.363685 0.000000 7.672034 4.384594 5.207409 2.846704 5.045773 5.527491 2.451713 6.085765 2.448558 6.606988 1.414342 7.083356 1.413904 7.318341 0.000000 1.193388 2.552091 3.141079 3.848618 1.473151 4.363391 4.708191 3.234821 4.610443 5.355610 5.979050 4.483800 5.904800 5.411153 6.493616 0.000000 3.609184 1.108164 2.148172 2.147475 2.159420 2.710505 3.431287 3.357993 2.622302 4.075445 4.592746 4.534366 4.025678 4.826921 4.834154 2.745426 0.000000 3.211411 2.206457 2.881570 2.788175 1.106331 4.268647 3.122020 2.857808 3.814778 5.279738 4.288694 4.220737 4.820181 5.265770 5.018311 2.114249 3.086366 0.000000 3.184212 2.183984 3.533395 2.643616 1.105953 4.702055 3.587656 4.074928 3.022284 5.966831 4.561148 5.487644 4.134209 6.300339 4.791686 2.101198 2.494100 1.769994 0.000000 5.504686 2.710576 2.178138 3.111189 4.229361 1.097315 3.738905 3.430327 3.762748 2.173529 4.762976 3.912100 4.782097 3.440062 5.214782 4.791924 2.552421 4.764761 4.829372 0.000000 5.744376 2.784309 2.719997 2.178540 3.421488 3.414980 1.096218 2.999240 3.435094 4.183627 2.176973 3.851237 3.920175 4.373581 3.443061 4.654269 3.789706 2.988306 3.957253 3.836080 0.000000 3.416909 2.841320 2.188428 3.823007 2.634130 3.438513 3.878344 1.095411 5.154270 3.915581 5.219857 2.163499 6.229833 3.432357 6.260565 2.781267 3.695769 2.221706 3.704480 4.349582 3.190120 0.000000 5.443897 2.751236 4.085593 2.179384 3.441418 4.443468 3.436372 5.317892 1.097899 5.838657 3.916585 6.532470 2.176882 6.758071 3.441240 4.468218 2.377613 4.172042 2.988440 3.889012 4.343518 5.536172 0.000000 6.804661 4.709756 3.453010 5.223289 6.026899 2.174219 5.366607 3.916356 6.116039 1.095786 6.350044 3.435992 6.995411 2.181492 7.104085 6.324594 4.786430 6.308242 6.871042 2.498455 5.009632 5.011331 6.368024 0.000000 7.924320 4.752562 5.052225 3.447986 5.340256 5.439725 2.175839 5.498605 3.914563 6.184901 1.095879 6.237659 3.437852 6.554992 2.179011 6.757178 5.557449 4.916580 5.444154 5.498559 2.502820 5.636237 5.012438 6.756899 0.000000 5.259903 4.772195 3.448898 5.657284 5.023783 3.910461 5.442821 2.175924 7.039073 3.436223 6.676149 1.095714 8.033540 2.177645 7.880631 4.970603 5.471098 4.677364 6.117853 5.007774 4.512131 2.479276 7.471901 4.345581 6.845255 0.000000 7.716625 4.735794 5.899989 3.451322 5.361691 6.131870 3.919944 7.038531 2.177547 7.398256 3.438714 8.169361 1.095800 8.332841 2.179929 6.638235 4.709388 5.724172 4.798115 5.526809 5.015897 7.232618 2.503239 7.807393 4.346010 9.074189 0.000000 6.720502 5.480896 3.948218 6.212262 6.337384 3.441948 6.060062 3.445742 7.436152 2.183539 7.167304 2.180553 8.364750 1.095614 8.250848 6.406588 5.898791 6.286076 7.380131 4.345838 5.289767 4.334554 7.818871 2.517244 7.350961 2.513364 9.332167 0.000000 8.733019 5.480163 6.272454 3.942352 6.096671 6.531395 3.444915 7.115987 3.442546 7.547968 2.182079 8.061948 2.181379 8.260868 1.095653 7.551716 5.908280 6.017962 5.783040 6.183493 4.348021 7.278400 4.346939 7.979842 2.512886 8.831482 2.514060 9.149498 0.000000 C15H13N 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 0 194.16719999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,16,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:29N1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1s5;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7207465 0.3870904 0.2904401 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= 7503 NPrTT= 38601 LenC2= 6951 LenP2D= 23573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.69D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.043020009096 -633.087463412907 -0.044443403811 -633.140251180279 -0.052787767372 -632.974023220538 0.166227959741 -633.248608738719 -0.274585518181 -633.255576060062 -0.006967321344 -633.256093930866 -0.000517870803 -633.256119888129 -0.000025957264 -633.256126887925 -0.000006999795 -633.256354272209 -0.000227384284 -633.256354902060 -0.000000629851 -633.256354651383 0.000000250677 -633.256355449224 -0.000000797840 -633.256355547098 -0.000000097874 -633.256355548525 -0.000000001427 -633.256355548986 -0.000000000461 -633.256355549027 -0.000000000041 -633.256355549048 -0.000000000020 -633.256355549 18 6.297940538223e+02 -3.377250022301e+03 1.160243850916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626952. IVT= 125308 IEndB= 125308 NGot= 4160749568 MDV= 4009392125 LenX= 4009392125 LenY= 4009357088 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510254. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.01D-15 1.11D-09 XBig12= 3.34D+02 8.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.01D-15 1.11D-09 XBig12= 1.32D+02 3.66D+00. 87 vectors produced by pass 2 Test12= 8.01D-15 1.11D-09 XBig12= 6.68D-01 9.36D-02. 87 vectors produced by pass 3 Test12= 8.01D-15 1.11D-09 XBig12= 6.96D-04 2.99D-03. 57 vectors produced by pass 4 Test12= 8.01D-15 1.11D-09 XBig12= 9.95D-08 4.89D-05. 8 vectors produced by pass 5 Test12= 8.01D-15 1.11D-09 XBig12= 1.03D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.11D-09 XBig12= 2.25D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.958 0.836 143.841 12.774 7.236 125.732 345.328 -1.866 257.912 38.801 24.218 262.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.100S 2017-06-10T11:41:12.000+02:00 -14.01312 -9.95111 -9.94869 -9.93959 -9.92759 -9.92403 -9.91646 -9.91583 -9.91544 -9.91501 -9.91297 -9.91125 -9.91118 -9.91095 -9.91029 -9.90937 -0.83639 -0.79870 -0.78012 -0.74827 -0.68915 -0.68465 -0.67916 -0.67794 -0.61143 -0.55881 -0.54978 -0.54772 -0.52215 -0.48200 -0.46749 -0.46312 -0.43386 -0.41929 -0.41289 -0.40644 -0.40244 -0.38321 -0.38108 -0.37645 -0.36755 -0.35073 -0.33293 -0.32592 -0.31845 -0.30965 -0.30639 -0.30156 -0.29777 -0.28779 -0.28668 -0.23718 -0.23497 -0.23093 -0.22071 -0.05309 -0.04974 -0.04528 -0.03801 -0.01143 -0.00657 0.06511 0.07665 0.08187 0.08841 0.09328 0.10601 0.12254 0.12550 0.12636 0.13267 0.13344 0.13729 0.14823 0.15172 0.15482 0.16855 0.17498 0.18892 0.19665 0.20134 0.21649 0.22547 0.22775 0.23699 0.24846 0.26145 0.26869 0.27309 0.27798 0.28937 0.29213 0.30271 0.31614 0.32220 0.32668 0.33018 0.33592 0.34341 0.34411 0.35961 0.35991 0.36522 0.36796 0.37924 0.38378 0.38962 0.39793 0.40280 0.41328 0.41707 0.41817 0.42887 0.43577 0.44098 0.45415 0.45953 0.46674 0.47971 0.49931 0.50269 0.52640 0.53057 0.53790 0.55545 0.56082 0.58649 0.60682 0.61446 0.61929 0.62452 0.63308 0.64670 0.66564 0.67633 0.68473 0.70503 0.72641 0.73659 0.76692 0.80396 0.84847 0.86641 0.89710 0.91136 0.91286 0.92521 0.93641 0.93743 0.96709 0.97456 1.02087 1.02530 1.04261 1.06698 1.09027 1.11334 1.12525 1.16138 1.18072 1.18783 1.21621 1.25599 1.31446 1.32868 1.34142 1.36366 1.44409 1.49105 1.52319 22.27686 22.37499 22.47191 22.54255 22.54802 22.55206 22.56639 22.62737 22.64712 22.65227 22.67401 22.68321 22.70339 22.76926 22.77703 31.48984 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.012784 -0.352687 0.458184 0.494250 -0.519811 -0.389673 -0.380162 -0.404291 -0.444596 -0.233893 -0.228478 -0.243908 -0.224897 -0.239961 -0.243003 -0.141585 0.234450 0.263473 0.275259 0.235163 0.253290 0.237236 0.235850 0.227061 0.227717 0.227918 0.228420 0.230318 0.231140 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 N C C C C C C C C C C C C C C C -0.012784 -0.118237 0.458184 0.494250 0.018921 -0.154510 -0.126872 -0.167055 -0.208746 -0.006832 -0.000761 -0.015990 0.003524 -0.009643 -0.011863 -0.141585 0.00000 1.24632608e+00 -1.08577282e+00 -2.46825048e-01 1.95958130e+02 8.35785751e-01 1.43840942e+02 1.27735432e+01 7.23611395e+00 1.25732092e+02 -8.3745 -0.0004 -0.0001 0.0003 5.8198 20.0483 28.3014 35.0210 63.8491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7025 34.9364 63.7064 71.1172 80.4135 166.4332 214.5029 224.5467 258.5619 288.2349 363.3240 384.2768 401.6461 403.5672 464.5771 501.3334 545.5082 591.4778 617.1223 620.8965 629.7055 703.5789 706.8216 739.4162 765.5790 781.5585 835.7946 851.3607 856.8564 915.2124 920.7769 948.4505 952.3342 976.8350 979.7999 990.3053 991.1991 996.1579 998.2544 1018.7881 1027.1585 1038.0392 1082.1328 1095.1594 1172.9835 1174.9292 1186.2009 1188.0965 1189.7780 1199.8532 1210.5881 1242.5949 1305.8629 1317.8152 1333.7932 1344.0939 1380.1007 1386.2349 1439.1917 1442.9977 1455.1729 1480.7401 1489.1101 1592.0991 1595.7930 1610.5257 1617.0124 2196.7340 2993.6629 3004.5375 3056.7644 3111.4039 3117.3044 3124.3513 3126.9137 3135.9067 3138.6421 3146.8842 3149.2465 3164.2070 3165.5558 3.9344 3.8755 5.1085 6.4124 5.6280 5.4561 3.6823 4.3372 4.6259 4.9585 5.9326 2.8827 2.8090 2.8099 3.7280 4.3579 3.4726 4.2050 6.3302 6.1660 4.8603 1.7457 1.7575 2.5737 1.8561 2.4883 3.7201 1.2516 1.2464 1.6633 1.4712 2.1762 3.0173 1.4086 1.4020 5.8559 5.6458 1.3296 1.3360 3.6557 2.2146 2.3275 1.6054 1.6251 1.0628 1.0536 1.2196 1.6833 1.4357 1.1307 2.1342 1.3751 1.3774 1.3902 1.2863 1.3244 7.4853 6.6994 2.2146 2.1381 1.1023 2.2409 2.2405 6.0486 5.9504 6.0589 6.0127 12.4366 1.0803 1.0624 1.1003 1.0881 1.0873 1.0858 1.0858 1.0908 1.0912 1.0958 1.0958 1.1014 1.1015 0.0018 0.0028 0.0122 0.0191 0.0214 0.0890 0.0998 0.1288 0.1822 0.2427 0.4614 0.2508 0.2670 0.2696 0.4741 0.6453 0.6088 0.8667 1.4204 1.4005 1.1355 0.5091 0.5173 0.8291 0.6410 0.8955 1.5311 0.5345 0.5392 0.8208 0.7349 1.1534 1.6123 0.7919 0.7930 3.3836 3.2681 0.7774 0.7844 2.2356 1.3767 1.4776 1.1076 1.1484 0.8616 0.8569 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