Gaussian 09 GINC-KIMIK2063 CBGUSER 000182610 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26128.inp" -scrdir="/scratch/" chk=000182610.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182610 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 15 6 9 5 12 9 12 6 7 16 8 17 9 10 18 11 19 20 12 14 13 21 22 15 23 24 25 26 27 28 29 1.4724 1.3813 1.4508 1.407 1.1977 1.1965 1.5533 1.5505 1.1061 1.5227 1.1117 1.5281 1.5006 1.1151 1.5326 1.1101 1.1122 1.4967 1.3294 1.5348 1.1099 1.1067 1.5266 1.1082 1.1079 1.0871 1.0875 1.0958 1.0964 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 2 2 2 6 6 7 1 1 1 5 5 8 5 5 5 9 9 10 6 6 6 11 11 19 1 1 3 7 7 12 8 8 8 13 13 21 2 2 4 11 11 11 15 15 23 10 10 25 13 13 13 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 6 7 16 7 16 16 5 8 17 8 17 17 9 10 18 10 18 18 11 19 20 19 20 20 3 7 7 12 14 14 13 21 22 21 22 22 4 10 10 15 23 24 23 24 24 25 26 26 27 28 29 28 29 29 112.7023 111.141 110.7734 107.0976 104.5653 105.8573 113.251 115.1878 105.8895 107.7401 103.1901 114.466 111.6781 112.8941 105.1379 104.8987 112.9044 112.6417 109.6032 111.4626 111.6577 109.6677 109.4115 109.9496 110.763 105.1885 120.0596 110.063 129.8546 107.7483 127.693 124.5577 111.2674 109.4722 110.3849 109.8899 109.7793 105.9066 118.2086 109.0239 132.7664 111.5339 109.8914 110.0129 109.6633 109.7606 105.819 123.0738 122.9083 114.0143 111.7573 111.63 111.1269 107.3952 107.377 107.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 12 12 12 5 5 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 1 5 5 5 17 17 17 5 5 10 10 18 18 5 5 9 9 18 18 6 6 6 19 19 19 20 20 20 7 7 14 14 7 7 12 12 8 8 8 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 6 9 9 5 5 5 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 5 8 17 3 7 6 7 16 4 10 1 8 17 1 8 17 1 8 17 9 10 18 9 10 18 9 10 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 12 14 12 14 12 14 13 21 22 13 21 22 13 21 22 2 4 2 4 25 26 25 26 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 29 -5.8833 117.0164 -123.3471 -178.0153 3.5552 -112.1384 2.85 125.5319 178.8047 -1.5218 121.4689 2.9414 -126.9106 5.707 -112.8205 117.3275 -121.4194 120.0531 -9.7989 -121.9825 -2.9926 118.5707 -3.7452 115.2448 -123.192 122.2055 -118.8046 2.7587 73.7501 -48.3757 -163.2698 -168.7742 69.1 -45.7941 -39.5257 -161.6515 83.4544 0.3335 -177.8957 -113.3346 68.4361 121.9575 -56.2718 2.1175 -177.5167 115.9315 -63.7027 -120.3855 59.9803 -178.6253 -56.9676 59.2324 -56.6617 64.9961 -178.804 59.1677 -179.1745 -62.9746 -0.4914 179.1166 179.1572 -1.2348 0.7728 -179.9572 -178.8042 0.4658 -179.7287 58.4369 -57.6868 58.857 -62.9774 -179.1011 -57.2363 -179.0708 64.8056 60.4881 -59.8124 -179.581 -177.5457 62.1538 -57.6148 -61.6992 178.0003 58.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 7021 NPrTT= 35868 LenC2= 6424 LenP2D= 21652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.64D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00303 0.00336 0.00386 0.00412 0.00639 0.00962 0.01446 0.02257 0.02942 0.03113 0.03409 0.03518 0.03540 0.03721 0.03950 0.04158 0.04540 0.04812 0.04819 0.04828 0.04869 0.05490 0.05502 0.05557 0.05657 0.06460 0.07992 0.08248 0.08266 0.08347 0.08440 0.10418 0.12142 0.12211 0.12341 0.13479 0.15302 0.16000 0.16006 0.16012 0.16036 0.18799 0.20096 0.21505 0.21914 0.21998 0.23089 0.24396 0.25025 0.25545 0.26236 0.27331 0.28433 0.29049 0.29333 0.29677 0.29833 0.31027 0.31709 0.32097 0.32394 0.32538 0.32609 0.32680 0.32794 0.32837 0.32963 0.33076 0.34078 0.34099 0.34163 0.34308 0.35118 0.35195 0.37046 0.42562 0.46001 0.59533 0.97081 1.06077 RFO step: Lambda=-1.14779894D-07. 1 2 3 0.00171278 0.00000142 0.00000000 0.00000082 0.00000047 0.00000047 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 A51 A52 A53 A54 A55 A56 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 2.85217 2.64838 2.81343 2.70001 2.34053 2.34280 2.92740 2.93092 2.08163 2.88956 2.09354 2.93306 2.86292 2.08291 2.91899 2.08817 2.09509 2.83230 2.55993 2.92029 2.09156 2.09889 2.91711 2.09517 2.09630 2.06785 2.07118 2.09091 2.09025 2.08857 1.94027 1.92912 1.95069 1.85571 1.86266 1.84842 1.94949 1.99645 1.84064 1.90650 1.83884 2.03740 1.89886 1.92954 1.83104 1.82547 1.98630 1.95606 1.89218 1.96879 1.96901 1.90193 1.88095 1.93207 1.92099 1.85467 2.15099 1.91467 2.21750 1.89469 2.24507 2.14258 1.96014 1.90676 1.91431 1.91420 1.90586 1.85987 2.12512 1.89077 2.26725 1.96597 1.90505 1.90945 1.91195 1.91290 1.85522 2.12981 2.08874 2.06446 1.93867 1.93618 1.94472 1.87859 1.88138 1.88159 0.25050 2.45341 -1.75667 3.05131 -0.09766 -2.20948 -0.20033 1.93765 -3.06095 0.09017 1.71623 -0.40381 -2.60159 -0.29739 -2.41743 1.66798 -2.48139 1.68175 -0.51603 -1.83619 0.22524 2.38150 0.24126 2.30268 -1.82424 2.39598 -1.82579 0.33047 1.09561 -1.05771 -3.06327 -3.10252 1.02734 -0.97821 -0.92013 -3.07345 1.20418 -0.09531 3.03855 -2.06599 1.06787 2.03281 -1.11652 -0.17636 3.00907 1.79778 -1.29998 -2.34386 0.84157 -3.13280 -1.00487 1.02776 -0.99629 1.13165 -3.11891 1.04886 -3.10639 -1.07377 0.06034 -3.07069 -3.12197 0.03018 -0.00934 3.11125 -3.10151 0.01908 -3.13582 1.01961 -1.00372 1.02368 -1.10408 -3.12741 -1.00837 -3.13613 1.12372 1.05260 -1.03612 -3.13265 -3.10674 1.08773 -1.00880 -1.07755 3.11692 1.02039 -0.00001 -0.00004 0.00004 0.00000 -0.00012 -0.00003 -0.00005 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 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 0.00000 -0.00002 0.00000 -0.00002 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 0.00006 0.00000 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00005 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 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2.91903 2.08816 2.09509 2.83235 2.56000 2.92029 2.09156 2.09886 2.91714 2.09517 2.09630 2.06781 2.07116 2.09089 2.09023 2.08856 1.94038 1.92901 1.95068 1.85550 1.86255 1.84836 1.94966 1.99666 1.84055 1.90658 1.83901 2.03738 1.89891 1.92939 1.83100 1.82549 1.98617 1.95631 1.89177 1.96910 1.96886 1.90186 1.88099 1.93218 1.92105 1.85469 2.15102 1.91442 2.21771 1.89461 2.24533 2.14240 1.96024 1.90672 1.91432 1.91419 1.90581 1.85985 2.12502 1.89071 2.26742 1.96594 1.90508 1.90947 1.91194 1.91290 1.85520 2.12982 2.08855 2.06462 1.93868 1.93616 1.94474 1.87859 1.88136 1.88160 0.25082 2.45369 -1.75643 3.05266 -0.09716 -2.21055 -0.20160 1.93645 -3.06049 0.09051 1.71496 -0.40509 -2.60269 -0.29837 -2.41842 1.66716 -2.48269 1.68044 -0.51716 -1.83478 0.22691 2.38350 0.24251 2.30421 -1.82239 2.39753 -1.82396 0.33262 1.09626 -1.05704 -3.06260 -3.10195 1.02794 -0.97763 -0.91964 -3.07294 1.20468 -0.09640 3.03657 -2.06721 1.06576 2.03132 -1.11889 -0.17787 3.00755 1.79635 -1.30142 -2.34541 0.84001 -3.13289 -1.00493 1.02766 -0.99650 1.13146 -3.11914 1.04877 -3.10645 -1.07386 0.06110 -3.07006 -3.12119 0.03084 -0.00938 3.11070 -3.10157 0.01852 -3.13612 1.01931 -1.00403 1.02336 -1.10439 -3.12774 -1.00863 -3.13638 1.12346 1.05234 -1.03636 -3.13291 -3.10698 1.08750 -1.00904 -1.07781 3.11667 1.02012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.008549 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.577447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 15 6 9 5 12 9 12 6 7 16 8 17 9 10 18 11 19 20 12 14 13 21 22 15 23 24 25 26 27 28 29 1.5093 1.4015 1.4888 1.4288 1.2386 1.2398 1.5491 1.551 1.1016 1.5291 1.1079 1.5521 1.515 1.1022 1.5447 1.105 1.1087 1.4988 1.3547 1.5454 1.1068 1.1107 1.5437 1.1087 1.1093 1.0943 1.096 1.1065 1.1061 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 2 2 2 6 6 7 1 1 1 5 5 8 5 5 5 9 9 10 6 6 6 11 11 19 1 1 3 7 7 12 8 8 8 13 13 21 2 2 4 11 11 11 15 15 23 10 10 25 13 13 13 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 6 7 16 7 16 16 5 8 17 8 17 17 9 10 18 10 18 18 11 19 20 19 20 20 3 7 7 12 14 14 13 21 22 21 22 22 4 10 10 15 23 24 23 24 24 25 26 26 27 28 29 28 29 29 111.1691 110.5302 111.7664 106.3242 106.7225 105.9065 111.6978 114.3883 105.4612 109.2347 105.3576 116.7344 108.7968 110.5543 104.9109 104.5917 113.8068 112.0739 108.4141 112.8032 112.8159 108.9728 107.7705 110.6997 110.0647 106.2646 123.2429 109.7023 127.0533 108.5575 128.6331 122.7609 112.3079 109.2492 109.682 109.6759 109.1976 106.5626 121.7604 108.3332 129.9037 112.6419 109.1515 109.4031 109.5465 109.601 106.2961 122.0289 119.6758 118.2847 111.0775 110.9352 111.424 107.6352 107.7951 107.8073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 12 12 12 5 5 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 1 5 5 5 17 17 17 5 5 10 10 18 18 5 5 9 9 18 18 6 6 6 19 19 19 20 20 20 7 7 14 14 7 7 12 12 8 8 8 21 21 21 22 22 22 11 11 11 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 6 6 6 9 9 5 5 5 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 5 8 17 3 7 6 7 16 4 10 1 8 17 1 8 17 1 8 17 9 10 18 9 10 18 9 10 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 12 14 12 14 12 14 13 21 22 13 21 22 13 21 22 2 4 2 4 25 26 25 26 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 14.3526 140.57 -100.6498 174.8271 -5.5956 -126.5938 -11.478 111.0191 -175.3796 5.1664 98.3326 -23.1366 -149.0602 -17.0392 -138.5084 95.5679 -142.1734 96.3574 -29.5663 -105.2057 12.9051 136.4497 13.8232 131.934 -104.5214 137.2793 -104.6099 18.9346 62.7737 -60.6026 -175.5122 -177.7615 58.8623 -56.0473 -52.7194 -176.0957 68.9947 -5.4609 174.0962 -118.3727 61.1843 116.4713 -63.9716 -10.1045 172.407 103.0052 -74.4832 -134.2932 48.2183 -179.4964 -57.5746 58.8864 -57.0833 64.8385 -178.7005 60.095 -177.9832 -61.5223 3.4572 -175.9376 -178.8757 1.7295 -0.5352 178.2616 -177.7037 1.0932 -179.669 58.4195 -57.509 58.6524 -63.2591 -179.1877 -57.7755 -179.687 64.3845 60.3094 -59.3652 -179.4875 -178.0028 62.3226 -57.7997 -61.7389 178.5865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.457839 0.000000 2.236011 4.561455 0.000000 4.994484 2.236673 5.420967 0.000000 2.415161 1.450766 3.623444 3.467636 0.000000 1.472417 2.473026 3.497705 4.409227 1.553277 0.000000 2.385658 2.414866 2.472971 3.602601 1.550538 2.476489 0.000000 2.419323 2.699555 4.393644 4.235078 2.586617 1.522749 3.542439 0.000000 1.381268 3.451318 1.197709 4.616152 2.444779 2.376084 1.528150 3.391837 0.000000 3.417557 2.364897 3.175484 2.470605 2.419178 3.428841 1.500599 3.990259 2.520438 0.000000 3.051900 4.209666 5.137085 5.707185 3.929410 2.527877 4.823196 1.532584 4.314338 5.410697 0.000000 3.927824 1.406984 4.383070 1.196502 2.357267 3.400495 2.421027 3.541819 3.501054 1.496745 5.061983 0.000000 4.397892 5.028780 6.300036 6.110563 5.112688 3.889095 6.001480 2.531952 5.546797 6.301207 1.534790 5.736587 0.000000 4.315041 3.636097 3.392807 3.070968 3.722464 4.618906 2.541360 5.109963 3.193914 1.329384 6.455476 2.502963 7.254569 0.000000 5.406043 6.485909 7.295077 7.635055 6.423644 5.058767 7.288547 3.891076 6.655606 7.709002 2.531025 7.233914 1.526598 8.635113 0.000000 3.203967 2.033533 4.388977 4.105155 1.106090 2.234401 2.255525 3.351420 3.257251 3.208989 4.554559 3.082601 5.786304 4.475693 7.025746 0.000000 2.037377 3.276160 4.105325 5.379522 2.219068 1.111700 3.226036 2.207209 3.068462 4.382444 2.679928 4.368927 4.159939 5.582232 5.100829 2.407001 0.000000 3.142534 3.186441 2.829162 4.325184 2.234599 3.281929 1.115093 4.527547 2.173037 2.172494 5.747626 3.193458 7.009396 2.915029 8.250068 2.455890 3.776169 0.000000 2.571183 2.773099 4.106645 3.737872 2.913240 2.165384 3.475028 1.110081 3.249844 3.565781 2.177621 3.164121 2.754137 4.506358 4.180301 3.884386 3.097948 4.565415 0.000000 3.371212 2.386080 5.270130 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1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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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 1.13240 0.85924 0.95581 0.88262 1.08967 1.13878 1.19861 0.22976 0.32806 0.37779 1.13240 0.85922 0.95359 0.89999 1.18439 1.09229 1.14864 0.36803 0.27277 0.30479 1.13246 0.85919 0.97817 0.82392 1.28039 1.08340 1.04454 0.40911 0.25359 0.29745 1.13246 0.85918 0.97946 0.82201 1.16843 1.11679 1.12240 0.38250 0.21916 0.34307 1.17439 0.81398 0.73965 0.59740 0.89455 0.73024 0.94375 0.03086 0.02706 0.19487 1.17446 0.81393 0.74844 0.57442 0.90749 0.76920 0.87208 0.04003 0.07840 0.13349 1.17418 0.81406 0.72117 0.67130 0.90431 0.88936 0.89138 0.16501 0.07543 0.12530 1.17426 0.81417 0.72599 0.61912 0.87699 0.90383 0.89661 0.06096 0.15803 0.15728 1.17454 0.81391 0.80314 0.23429 0.81515 0.86767 0.80109 0.09816 0.10023 0.11855 1.17436 0.81402 0.75813 0.34223 0.87879 0.86259 0.87216 0.06130 -0.11240 0.00375 1.17428 0.81420 0.72343 0.61822 0.85922 0.90247 0.90387 0.04800 0.15374 0.15887 1.17455 0.81386 0.80458 0.23860 0.78808 0.92341 0.77587 0.16903 0.10103 0.13851 1.17428 0.81428 0.72457 0.60252 0.86904 0.89249 0.90101 0.05745 0.15571 0.16812 1.17440 0.81412 0.75551 0.65931 0.82957 0.96368 0.83363 0.16858 0.28131 0.17283 1.17422 0.81434 0.72625 0.67517 0.88030 0.91706 0.92296 0.14749 0.21918 0.23076 0.51519 0.21122 0.51443 0.23656 0.50207 0.19099 0.50931 0.27634 0.50590 0.24443 0.51129 0.26498 0.51472 0.29631 0.51414 0.28259 0.51450 0.28680 0.51193 0.23101 0.51077 0.22609 0.51508 0.27247 0.51449 0.26819 0.51505 0.26351 -0.0544 -0.5995 -2.7115 2.7775 -79.6467 -111.8970 -81.3698 5.1483 0.5615 4.3172 11.3245 -20.9259 9.6014 5.1483 0.5615 4.3172 -91.5203 2.9878 38.8520 3.8394 -6.3527 20.9007 -28.0064 -4.3036 8.1253 -3.0028 -3465.7315 -1223.0819 -443.8267 7.9626 -131.7254 -5.2062 -3.5313 -86.7149 -5.9490 -795.8231 -630.2217 -255.1155 0.7851 -6.1015 -8.2460 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298272 0.000000 2.324046 4.409810 0.000000 4.957194 2.333062 5.210110 0.000000 2.433997 1.488806 3.667019 3.572536 0.000000 1.509304 2.515308 3.584833 4.663669 1.549112 0.000000 2.416571 2.433131 2.501947 3.660568 1.550978 2.474320 0.000000 2.477239 2.843047 4.701392 4.891056 2.620886 1.529091 3.771994 0.000000 1.401462 3.320607 1.238554 4.527761 2.460376 2.402042 1.552110 3.612912 0.000000 3.492978 2.373803 3.135971 2.483418 2.425832 3.583965 1.514993 4.540783 2.543932 0.000000 3.015554 4.370391 5.286626 6.332483 3.982250 2.560445 4.939802 1.544663 4.389073 5.852469 0.000000 3.873947 1.428781 4.219405 1.239759 2.397909 3.568052 2.446810 4.060656 3.411677 1.498791 5.515591 0.000000 4.420646 5.230615 6.618337 6.978090 5.186660 3.934689 6.252753 2.566371 5.756919 6.968210 1.545351 6.376318 0.000000 4.506327 3.662752 3.445694 3.033150 3.753942 4.848565 2.587067 5.826379 3.322887 1.354656 7.071377 2.505763 8.183212 0.000000 5.400008 6.707129 7.507247 8.455287 6.520371 5.130911 7.478705 3.946467 6.784850 8.297566 2.570547 7.824291 1.543666 9.471435 0.000000 3.328557 2.091348 4.529152 4.127428 1.101553 2.207926 2.242740 3.195943 3.354412 3.098104 4.507858 3.039311 5.679903 4.351085 6.998419 0.000000 2.095476 3.397313 4.048736 5.620673 2.175557 1.107855 3.010415 2.180591 2.948872 4.339300 2.765765 4.480075 4.220826 5.562273 5.228282 2.373120 0.000000 3.113628 3.313020 2.857957 4.478513 2.236196 3.138234 1.102231 4.577836 2.169048 2.191915 5.657530 3.304555 7.053525 2.914099 8.214150 2.472993 3.329336 0.000000 2.711417 2.578350 4.655490 4.230246 2.862574 2.158209 3.843535 1.105014 3.662289 4.263981 2.194014 3.587888 2.804643 5.475159 4.250220 3.636669 3.084988 4.814827 0.000000 3.425933 2.877855 5.591860 5.001631 2.823653 2.145248 4.244113 1.108675 4.424929 4.942503 2.188656 4.259497 2.819955 6.281285 4.253299 3.059413 2.548926 4.964062 1.771004 0.000000 2.639905 4.732038 4.709208 6.521651 4.262312 2.785941 4.896454 2.176756 4.018150 5.816462 1.106807 5.678154 2.182868 6.917402 2.807590 4.953085 3.053467 5.620779 2.555885 3.097593 0.000000 3.405622 4.907269 5.672389 7.047903 4.255792 2.804535 5.243933 2.185234 4.757514 6.349439 1.110682 6.132510 2.179569 7.591643 2.794722 4.564408 2.551411 5.780822 3.107516 2.534852 1.777498 0.000000 4.541087 5.099291 6.569014 6.539123 5.315926 4.215374 6.293102 2.792594 5.775720 6.790238 2.177510 6.090908 1.108716 7.934207 2.181143 5.946851 4.748335 7.207143 2.574757 3.150993 2.531238 3.093022 0.000000 5.020443 5.246638 7.285344 7.046683 5.299136 4.220272 6.557077 2.789557 6.305951 7.239108 2.181216 6.500837 1.109315 8.515732 2.182294 5.615690 4.438245 7.323768 3.110205 2.586390 3.096749 2.537783 1.774842 0.000000 4.737392 4.517909 3.205385 4.124411 4.306932 5.276283 2.892196 6.414768 3.394146 2.145881 7.541834 3.510917 8.760719 1.094257 9.959368 4.859742 5.855406 2.905709 6.166934 6.948454 7.282972 7.981229 8.575280 9.164683 0.000000 5.368574 4.092123 4.372333 2.774723 4.515883 5.653370 3.555804 6.454574 4.278556 2.122857 7.749334 2.725887 8.730919 1.096023 10.064879 5.097671 6.452345 3.954993 5.959169 6.852788 7.624926 8.357347 8.370223 9.028327 1.880234 0.000000 5.672132 7.100882 7.828704 9.031966 6.729690 5.299061 7.725057 4.273845 7.073321 8.693558 2.841692 8.303476 2.199016 9.904710 1.106463 7.072540 5.162853 8.343398 4.816303 4.470393 3.177629 2.611966 3.108290 2.547472 10.337490 10.576242 0.000000 5.241162 6.986508 7.153746 8.634733 6.735912 5.287418 7.492932 4.269894 6.593344 8.314134 2.831962 7.978960 2.196949 9.399144 1.106111 7.332948 5.425085 8.232122 4.482259 4.816610 2.616967 3.149890 2.547848 3.107864 9.807645 10.010344 1.785861 0.000000 6.383168 7.407745 8.471520 9.028237 7.379344 6.067613 8.394427 4.763014 7.747870 9.112136 3.534209 8.512770 2.202452 10.283391 1.105226 7.846365 6.225428 9.176136 4.930735 4.944792 3.820745 3.813539 2.525690 2.531017 10.831846 10.804084 1.786966 1.786821 0.000000 1.0645880 0.3184917 0.2709722 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= 177 177 177 177 177 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 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= 7021 NPrTT= 35868 LenC2= 6340 LenP2D= 21247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.161780507899 -727.010829944004 0.150950563896 -727.391265440102 -0.380435496098 -727.406934544002 -0.015669103901 -727.521634311913 -0.114699767911 -727.533689923886 -0.012055611973 -727.534228873691 -0.000538949805 -727.534293510074 -0.000064636384 -727.534312247029 -0.000018736954 -727.534329418651 -0.000017171623 -727.534328853116 0.000000565536 -727.534329705281 -0.000000852165 -727.534329721316 -0.000000016035 -727.534329741678 -0.000000020362 -727.534329742867 -0.000000001189 -727.534329742869 -0.000000000002 -727.534329742892 -0.000000000023 -727.534329743 17 7.249429131458e+02 -3.741820932291e+03 1.268329609403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13858318e-02 -2.35845540e-01 -1.06677360e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 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 0.011436500 -0.005692895 0.002137127 0.004380802 0.004662476 -0.006287671 -0.034391819 -0.049740931 0.038499011 -0.021213474 0.059623821 0.039390223 -0.000738364 -0.003585852 -0.012616680 0.004336945 -0.000254454 -0.009725505 -0.005081405 -0.006372358 -0.014689614 0.003558170 0.008701134 -0.004660479 0.018593113 0.030543686 -0.029123624 0.013985053 0.008738641 -0.013504075 -0.001374515 -0.002129879 0.004281627 0.008862984 -0.039944907 -0.021734324 -0.000470061 0.000918586 0.000666442 -0.020758874 -0.004921975 0.019115048 0.004814000 0.001869716 0.003676697 0.001112680 -0.006472021 0.002833729 -0.000314370 0.007844311 0.002035957 0.005697913 0.001002570 0.005543367 -0.000337848 -0.001535430 -0.001778442 0.001527592 -0.004206217 0.000049498 0.000131453 0.001247606 0.000429832 0.000452887 0.001490086 -0.002162590 -0.000872076 -0.000849493 0.000069628 -0.000410397 0.000429472 -0.001220620 0.000231294 -0.007077440 -0.002395131 0.001342323 0.008213122 0.001599606 0.002314302 -0.000047551 -0.006502863 -0.000960169 -0.005869458 0.002352199 0.004145361 0.003415633 0.003721628 0.059623821 0.014269526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.549333746115 -727.549366906946 -0.000033160831 -727.549364871282 0.000002035664 -727.549367385500 -0.000002514218 -727.549367432811 -0.000000047311 -727.549367466731 -0.000000033920 -727.549367469398 -0.000000002668 -727.549367469528 -0.000000000129 -727.549367469569 -0.000000000041 -727.549367469600 -0.000000000032 -727.549367470 10 7.241462329000e+02 -3.698436032912e+03 1.247169175409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -18.824962 -18.823481 -18.781467 -18.777374 -10.050618 -10.045198 -10.002029 -9.992179 -9.966304 -9.959608 -9.937636 -9.913066 -9.898165 -9.895375 -9.883507 -1.031052 -1.018928 -0.964352 -0.956393 -0.786884 -0.754237 -0.724277 -0.696001 -0.649904 -0.616715 -0.587938 -0.567554 -0.542577 -0.525945 -0.513097 -0.493084 -0.464623 -0.447267 -0.432243 -0.422920 -0.414572 -0.402310 -0.399310 -0.391666 -0.386461 -0.375647 -0.368628 -0.362573 -0.354707 -0.337225 -0.335685 -0.322445 -0.310874 -0.295878 -0.291233 -0.283995 -0.277328 -0.272620 -0.266882 -0.245656 -0.243916 -0.110835 -0.066833 0.000165 0.019716 0.026415 0.054452 0.079496 0.085930 0.092940 0.097428 0.101640 0.109156 0.118609 0.123263 0.128822 0.135890 0.150348 0.157120 0.164575 0.175016 0.176967 0.180045 0.181761 0.186527 0.196569 0.199692 0.210292 0.216476 0.228672 0.236987 0.240796 0.256044 0.261985 0.269246 0.275749 0.288861 0.294335 0.298344 0.301844 0.310430 0.312373 0.327690 0.337045 0.337984 0.342286 0.357286 0.368931 0.375280 0.387611 0.402877 0.415894 0.425767 0.428533 0.447948 0.460916 0.467490 0.472931 0.478004 0.496447 0.507946 0.513744 0.519240 0.549892 0.573549 0.602782 0.627037 0.632081 0.704368 0.734066 0.751024 0.759872 0.777025 0.786848 0.833440 0.836661 0.842744 0.870399 0.882157 0.886481 0.919727 0.928098 0.938980 0.961162 0.979653 0.988398 1.009654 1.023266 1.034800 1.053631 1.066705 1.081542 1.108558 1.122870 1.138256 1.159929 1.164562 1.205595 1.212692 1.232990 1.250911 1.321840 1.387653 1.483012 1.635315 1.666091 1.726806 1.780540 22.298418 22.428629 22.448016 22.513718 22.530675 22.567691 22.615020 22.624674 22.649977 22.664187 22.678527 41.486934 41.498661 41.529197 41.538227 29.115421 29.115425 29.116821 29.116868 15.956421 15.956162 15.957697 15.958336 15.954731 15.954480 15.955149 15.956600 15.957964 15.958833 15.957660 2.394701 2.526007 2.697845 2.772750 1.699362 1.591413 1.543693 1.510091 1.539491 1.756891 1.578289 1.539953 1.815563 1.313513 1.332804 1.445578 1.415999 1.389607 1.542613 1.273660 1.328590 1.587603 1.575799 2.092822 1.498920 1.774878 1.347286 1.327851 1.505112 1.457166 2.080802 1.983687 1.215150 1.298456 1.457110 1.099807 1.700377 2.255528 2.166806 2.405517 2.245457 1.766169 2.305541 2.057449 2.283894 2.236465 1.409281 1.357050 1.388568 1.451901 1.474975 1.725289 1.630706 1.310018 1.267190 1.435046 1.177321 1.266766 1.268948 1.193618 1.268941 1.073581 1.379768 1.213232 1.592086 1.599265 1.408032 1.577883 1.276537 1.541222 1.864680 1.464903 1.685487 1.993922 1.694663 1.404801 1.986175 1.533128 1.570354 1.911235 1.534565 1.792572 1.938864 1.620152 1.774872 1.913857 1.682355 1.749250 1.983658 1.805382 2.032308 2.190465 1.987132 2.137186 2.150940 2.193719 1.963059 2.577418 2.368142 1.907955 1.976863 2.223465 2.641328 2.250987 1.768420 2.396681 2.213425 1.905077 2.369133 2.677959 2.601154 2.721920 2.686246 2.499355 2.826973 2.765402 2.679155 2.693526 2.891674 2.895376 2.926269 2.970429 2.957295 2.917396 2.998207 3.038755 2.969969 2.657267 2.884096 2.884337 2.757067 2.593011 2.795542 2.989289 2.666122 2.619632 2.634356 2.732833 2.697075 3.000484 2.849873 2.853365 3.075877 3.071586 5.017980 5.090195 5.390645 5.172696 57.410187 57.399186 57.412576 57.393321 57.414843 57.409812 57.401899 57.383876 57.387292 57.381904 57.382092 105.848343 105.847003 105.841626 105.841250 7.241462329000D+02 PT2213.200S 2017-10-16T23:04:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O 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 -0.192737 -0.216114 -0.162215 -0.145457 -0.146766 -0.111943 -0.431507 -0.387234 0.173249 0.345079 -0.356299 0.072483 -0.359477 -0.652938 -0.707734 0.273584 0.249005 0.306940 0.214343 0.249669 0.223727 0.188967 0.203270 0.198705 0.257060 0.263142 0.212443 0.217313 0.221439 0.00000 -10.04520 -10.00203 -9.99218 -9.96630 -9.95961 -9.93764 -9.91307 -9.89816 -9.89538 -9.88351 -1.03105 -1.01893 -0.96435 -0.95639 -0.78688 -0.75424 -0.72428 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1.02327 1.03480 1.05363 1.06671 1.08154 1.10856 1.12287 1.13826 1.15993 1.16456 1.20560 1.21269 1.23299 1.25091 1.32184 1.38765 1.48301 1.63532 1.66609 1.72681 1.78054 22.29842 22.42863 22.44802 22.51372 22.53068 22.56769 22.61502 22.62467 22.64998 22.66419 22.67853 41.48693 41.49866 41.52920 41.53823 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 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 -18.82496 -18.82348 -18.78147 -18.77737 -10.05062 -10.04520 -10.00203 -9.99218 -9.96630 -9.95961 -9.93764 -9.91307 -9.89816 -9.89538 -9.88351 -1.03105 -1.01893 -0.96435 -0.95639 -0.78688 -0.75424 -0.72428 -0.69600 -0.64990 -0.61671 -0.58794 -0.56755 -0.54258 -0.52594 -0.51310 -0.49308 -0.46462 -0.44727 -0.43224 -0.42292 -0.41457 -0.40231 -0.39931 -0.39167 -0.38646 -0.37565 -0.36863 -0.36257 -0.35471 -0.33723 -0.33569 -0.32245 -0.31087 -0.29588 -0.29123 -0.28400 -0.27733 -0.27262 -0.26688 -0.24566 -0.24392 -0.11084 -0.06683 0.00016 0.01972 0.02642 0.05445 0.07950 0.08593 0.09294 0.09743 0.10164 0.10916 0.11861 0.12326 0.12882 0.13589 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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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13246 0.85919 0.95856 0.90055 1.07889 1.14844 1.16960 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0.81413 0.75721 0.66815 0.89032 0.94291 0.76743 0.14445 0.26290 0.21278 1.17426 0.81436 0.72475 0.68619 0.87846 0.90578 0.91644 0.15995 0.20732 0.22788 0.51523 0.21715 0.51509 0.24856 0.50706 0.18724 0.50840 0.25445 0.50953 0.27436 0.51168 0.25939 0.51338 0.30662 0.51373 0.28079 0.51419 0.29164 0.50931 0.23785 0.50617 0.23377 0.51093 0.28037 0.51057 0.27410 0.51112 0.27002 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 O O O O 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 -0.212168 -0.231482 -0.185297 -0.188275 -0.133636 -0.061188 -0.421335 -0.391660 0.192752 0.333982 -0.344638 0.105790 -0.359985 -0.634750 -0.695390 0.267614 0.236346 0.305700 0.237142 0.216109 0.228926 0.179999 0.205474 0.194173 0.252845 0.260057 0.208701 0.215327 0.218867 0.00000 3.05076754e-01 -2.99471397e-01 -1.75258325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7754 -0.7612 -4.4546 4.5852 -80.2489 -108.9625 -83.7530 7.2395 3.2625 2.9695 10.7392 -17.9744 7.2351 7.2395 3.2625 2.9695 -77.4419 -1.8624 11.2439 12.4774 -16.2296 5.7181 -14.1359 -2.3493 -11.3040 0.7023 -4032.7412 -1103.9929 -336.3254 63.7485 -77.4039 9.0336 3.3825 -42.2364 -4.2829 -910.0042 -749.4772 -223.3513 -2.4879 21.5047 -4.0034 0 -727.5493675 6.479E-9 4.333E-5 7.9843608,-13.3634964,5.3791356,5.3824175,2.4255703,2.207766 C01 [X(C11H14O4)] 0.3050768 -0.2994714 -1.7525832 @ -0.000089805 0.000036092 -0.000029991 0.000010074 0.000024973 0.000019721 0.000055172 0.000120571 0.000000173 0.000035389 -0.000009897 -0.000026423 0.000029877 -0.000083868 -0.000044945 -0.000034476 -0.000042268 0.000000640 0.000009615 0.000119816 0.000114183 0.000006006 0.000030719 0.000017845 -0.000028541 -0.000230729 0.000010998 0.000068041 -0.000071471 -0.000077442 0.000015168 -0.000002665 -0.000015309 -0.000068214 0.000069787 0.000030010 -0.000008966 0.000000361 -0.000010251 -0.000066717 0.000005670 -0.000010391 0.000001487 -0.000002759 0.000001850 -0.000002521 0.000016243 -0.000005010 0.000014107 0.000011027 0.000015299 0.000026065 -0.000041437 -0.000005458 -0.000004272 0.000003683 -0.000014889 0.000002714 0.000008665 -0.000008460 0.000000317 0.000003497 0.000001771 -0.000000461 -0.000001610 0.000014646 0.000001068 0.000008701 -0.000005001 0.000000436 0.000004116 -0.000001193 0.000003173 0.000005568 0.000007120 0.000020747 -0.000000553 0.000011786 0.000000058 0.000003478 0.000010004 0.000001791 0.000011887 0.000003414 0.000002666 0.000002404 -0.000004695 196.11529999999993 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000182610 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26826.inp" -scrdir="/scratch/" chk=000182610-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 000182610 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000227 0.000048 0.010774 0.003979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.971836e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5712649005 178 416 178 56 56 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298272 0.000000 2.324046 4.409810 0.000000 4.957195 2.333062 5.210110 0.000000 2.433996 1.488806 3.667018 3.572536 0.000000 1.509303 2.515308 3.584832 4.663669 1.549112 0.000000 2.416572 2.433131 2.501947 3.660568 1.550979 2.474321 0.000000 2.477239 2.843047 4.701392 4.891056 2.620885 1.529091 3.771995 0.000000 1.401461 3.320607 1.238554 4.527761 2.460376 2.402041 1.552110 3.612912 0.000000 3.492978 2.373803 3.135971 2.483419 2.425833 3.583966 1.514993 4.540783 2.543933 0.000000 3.015554 4.370391 5.286627 6.332483 3.982250 2.560445 4.939803 1.544663 4.389073 5.852469 0.000000 3.873948 1.428781 4.219405 1.239759 2.397909 3.568053 2.446810 4.060656 3.411677 1.498791 5.515591 0.000000 4.420646 5.230616 6.618337 6.978090 5.186659 3.934689 6.252754 2.566371 5.756919 6.968211 1.545351 6.376318 0.000000 4.506326 3.662752 3.445694 3.033149 3.753942 4.848565 2.587067 5.826379 3.322887 1.354656 7.071377 2.505763 8.183212 0.000000 5.400008 6.707128 7.507247 8.455287 6.520371 5.130910 7.478705 3.946467 6.784849 8.297566 2.570546 7.824290 1.543666 9.471434 0.000000 3.328558 2.091348 4.529152 4.127429 1.101554 2.207927 2.242740 3.195943 3.354412 3.098105 4.507858 3.039311 5.679903 4.351085 6.998419 0.000000 2.095476 3.397313 4.048736 5.620673 2.175556 1.107855 3.010415 2.180591 2.948871 4.339300 2.765766 4.480074 4.220826 5.562273 5.228282 2.373120 0.000000 3.113628 3.313019 2.857957 4.478513 2.236196 3.138234 1.102230 4.577836 2.169048 2.191915 5.657530 3.304554 7.053524 2.914099 8.214149 2.472993 3.329335 0.000000 2.711417 2.578351 4.655489 4.230247 2.862573 2.158209 3.843536 1.105014 3.662288 4.263981 2.194013 3.587888 2.804643 5.475159 4.250219 3.636669 3.084988 4.814827 0.000000 3.425934 2.877855 5.591859 5.001631 2.823652 2.145248 4.244113 1.108675 4.424929 4.942503 2.188657 4.259497 2.819956 6.281284 4.253299 3.059413 2.548926 4.964061 1.771004 0.000000 2.639905 4.732038 4.709207 6.521652 4.262311 2.785941 4.896454 2.176756 4.018149 5.816462 1.106807 5.678154 2.182868 6.917401 2.807591 4.953085 3.053467 5.620779 2.555885 3.097593 0.000000 3.405622 4.907269 5.672389 7.047903 4.255792 2.804535 5.243933 2.185233 4.757514 6.349438 1.110682 6.132510 2.179568 7.591642 2.794722 4.564407 2.551411 5.780822 3.107515 2.534852 1.777497 0.000000 4.541088 5.099291 6.569014 6.539124 5.315926 4.215374 6.293102 2.792593 5.775720 6.790238 2.177510 6.090908 1.108715 7.934206 2.181142 5.946850 4.748335 7.207142 2.574756 3.150993 2.531239 3.093022 0.000000 5.020443 5.246638 7.285344 7.046684 5.299135 4.220272 6.557077 2.789556 6.305951 7.239108 2.181215 6.500836 1.109315 8.515731 2.182294 5.615690 4.438245 7.323768 3.110204 2.586390 3.096749 2.537783 1.774842 0.000000 4.737393 4.517909 3.205385 4.124411 4.306932 5.276283 2.892197 6.414768 3.394147 2.145881 7.541834 3.510918 8.760719 1.094258 9.959367 4.859742 5.855406 2.905709 6.166935 6.948454 7.282972 7.981229 8.575281 9.164683 0.000000 5.368574 4.092123 4.372333 2.774722 4.515883 5.653371 3.555804 6.454574 4.278556 2.122856 7.749334 2.725887 8.730919 1.096023 10.064879 5.097672 6.452345 3.954992 5.959169 6.852787 7.624926 8.357347 8.370222 9.028326 1.880234 0.000000 5.672132 7.100882 7.828704 9.031966 6.729689 5.299061 7.725057 4.273845 7.073321 8.693558 2.841691 8.303475 2.199016 9.904709 1.106463 7.072540 5.162853 8.343398 4.816302 4.470394 3.177629 2.611966 3.108290 2.547471 10.337490 10.576241 0.000000 5.241162 6.986508 7.153746 8.634734 6.735912 5.287418 7.492932 4.269894 6.593344 8.314134 2.831962 7.978960 2.196949 9.399144 1.106111 7.332948 5.425085 8.232122 4.482258 4.816611 2.616968 3.149890 2.547849 3.107864 9.807645 10.010344 1.785861 0.000000 6.383168 7.407745 8.471520 9.028238 7.379343 6.067613 8.394427 4.763014 7.747870 9.112136 3.534209 8.512771 2.202452 10.283390 1.105226 7.846365 6.225428 9.176136 4.930735 4.944792 3.820746 3.813539 2.525690 2.531017 10.831846 10.804084 1.786966 1.786821 0.000000 C11H14O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,11,8,10,6,7,5,12,9,4,3,1,2/CRV:2.3,6.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s6;s1s3s7;s7;s8;s2s4s10;s11;s10;s13;s5;s6;s7;s8;s8;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0645880 0.3184917 0.2709722 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= 7021 NPrTT= 35868 LenC2= 6340 LenP2D= 21247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.177274454965 -726.925361059887 0.251913395078 -727.386750002178 -0.461388942291 -727.462120946548 -0.075370944370 -727.530792998743 -0.068672052196 -727.548702112551 -0.017909113808 -727.549213135585 -0.000511023033 -727.549286106691 -0.000072971106 -727.549315338916 -0.000029232225 -727.549370856377 -0.000055517461 -727.549370215845 0.000000640532 -727.549371279319 -0.000001063474 -727.549371313289 -0.000000033969 -727.549371381322 -0.000000068033 -727.549371384519 -0.000000003197 -727.549371384754 -0.000000000235 -727.549371384745 0.000000000009 -727.549371384768 -0.000000000023 -727.549371385 18 7.241461605989e+02 -3.698435908230e+03 1.247169111346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 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= 7.59D-15 1.11D-09 XBig12= 2.16D+02 6.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.01D+02 1.84D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.26D-01 7.47D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.65D-04 1.15D-03. 57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 2.05D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.10D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 3.82D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.864 -5.575 119.322 16.270 0.936 97.864 252.133 -20.272 220.611 49.073 -1.287 180.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.100S 2017-10-16T23:10:26.000+02:00 -18.82497 -18.82348 -18.78147 -18.77737 -10.05062 -10.04520 -10.00203 -9.99218 -9.96631 -9.95961 -9.93764 -9.91306 -9.89816 -9.89537 -9.88351 -1.03105 -1.01893 -0.96435 -0.95639 -0.78689 -0.75424 -0.72428 -0.69600 -0.64990 -0.61672 -0.58794 -0.56755 -0.54258 -0.52594 -0.51310 -0.49308 -0.46462 -0.44727 -0.43224 -0.42292 -0.41457 -0.40231 -0.39931 -0.39167 -0.38646 -0.37565 -0.36863 -0.36257 -0.35471 -0.33722 -0.33569 -0.32244 -0.31087 -0.29588 -0.29123 -0.28399 -0.27733 -0.27262 -0.26688 -0.24566 -0.24392 -0.11084 -0.06684 0.00016 0.01971 0.02641 0.05444 0.07950 0.08593 0.09295 0.09743 0.10164 0.10916 0.11861 0.12326 0.12882 0.13589 0.15035 0.15712 0.16457 0.17502 0.17697 0.18004 0.18176 0.18653 0.19656 0.19969 0.21029 0.21647 0.22866 0.23699 0.24078 0.25604 0.26198 0.26925 0.27574 0.28886 0.29433 0.29835 0.30184 0.31043 0.31236 0.32770 0.33705 0.33798 0.34229 0.35729 0.36893 0.37528 0.38760 0.40287 0.41589 0.42575 0.42853 0.44795 0.46092 0.46747 0.47292 0.47799 0.49643 0.50795 0.51374 0.51923 0.54989 0.57354 0.60278 0.62704 0.63208 0.70437 0.73407 0.75102 0.75987 0.77702 0.78685 0.83344 0.83667 0.84274 0.87039 0.88216 0.88648 0.91974 0.92810 0.93898 0.96116 0.97965 0.98840 1.00966 1.02326 1.03480 1.05363 1.06669 1.08154 1.10856 1.12287 1.13826 1.15993 1.16456 1.20559 1.21269 1.23299 1.25091 1.32184 1.38765 1.48302 1.63531 1.66609 1.72680 1.78054 22.29841 22.42863 22.44802 22.51371 22.53068 22.56769 22.61502 22.62467 22.64998 22.66419 22.67853 41.48693 41.49866 41.52919 41.53823 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 O O O O 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 -0.212139 -0.231486 -0.185295 -0.188274 -0.133515 -0.061241 -0.421433 -0.391608 0.192755 0.333974 -0.344672 0.105792 -0.360003 -0.634756 -0.695378 0.267576 0.236357 0.305725 0.237128 0.216096 0.228933 0.180006 0.205480 0.194177 0.252854 0.260059 0.208699 0.215324 0.218864 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 O O O O C C C C C C C C C C C -0.212139 -0.231486 -0.185295 -0.188274 0.134062 0.175116 -0.115708 0.061617 0.192755 0.333974 0.064267 0.105792 0.039654 -0.121842 -0.052490 0.00000 2.61137139e-01 3.29791143e-01 1.75422290e+00 1.63863805e+02 -5.57506941e+00 1.19321639e+02 1.62698411e+01 9.35934325e-01 9.78641313e+01 -4.7427 -0.0004 0.0004 0.0007 9.9943 14.8940 30.7934 56.5248 65.5502 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 30.6423 56.4785 65.5087 70.9214 112.3520 116.6383 140.5957 144.9354 207.5966 224.5322 258.3273 281.9992 317.8208 381.1580 404.8494 432.2162 472.2303 539.8733 568.3577 586.9808 611.9720 650.9585 690.2693 728.6620 752.3334 767.4403 777.7016 788.7885 834.4693 863.1071 879.8990 897.5295 935.9134 947.5275 990.4963 999.1844 1014.0036 1024.7443 1039.3462 1067.0421 1080.7357 1086.3099 1119.1184 1156.2183 1202.5510 1210.7388 1215.0074 1246.6831 1255.2927 1264.7773 1276.5780 1293.7017 1297.3056 1309.2196 1322.2919 1353.0312 1368.0242 1391.1241 1421.0157 1449.4275 1469.7750 1476.6118 1477.9002 1488.8829 1670.8128 1700.3366 1701.9870 2962.5393 2970.3992 2974.6487 2990.2731 3001.1213 3011.6039 3038.7333 3054.8735 3065.4135 3070.7762 3073.5375 3075.1954 3108.1903 3221.5752 4.7363 4.1219 2.8429 2.2456 6.6940 3.8697 2.5417 4.3258 4.3830 1.1917 3.2908 3.2431 6.2365 5.4472 3.3423 6.2225 3.8947 4.8971 4.6675 5.2518 2.6079 4.3853 4.9565 1.1675 2.7448 3.8064 1.8359 2.1403 3.7329 4.1914 2.4711 1.9277 1.5939 2.1074 1.6967 2.0646 3.2252 2.4581 3.4125 2.2169 2.2651 5.1235 2.4818 2.0876 1.3933 1.7824 1.4957 1.2837 2.0887 1.9661 1.2162 1.0726 1.3067 1.2895 1.2453 1.5053 1.6381 1.2199 1.1680 1.0841 1.0650 1.0433 1.0650 1.0864 6.6953 12.1371 12.5723 1.0621 1.0621 1.0363 1.0650 1.0851 1.0960 1.0974 1.0858 1.0984 1.0926 1.0983 1.0994 1.0622 1.1161 0.0026 0.0077 0.0072 0.0067 0.0498 0.0310 0.0296 0.0535 0.1113 0.0354 0.1294 0.1519 0.3712 0.4663 0.3228 0.6849 0.5117 0.8409 0.8883 1.0661 0.5754 1.0948 1.3914 0.3652 0.9153 1.3208 0.6542 0.7846 1.5315 1.8397 1.1272 0.9149 0.8226 1.1148 0.9808 1.2144 1.9538 1.5208 2.1719 1.4872 1.5588 3.5622 1.8313 1.6443 1.1871 1.5394 1.3009 1.1755 1.9391 1.8530 1.1677 1.0577 1.2957 1.3022 1.2828 1.6237 1.8063 1.3909 1.3896 1.3419 1.3555 1.3403 1.3705 1.4190 11.0123 20.6745 21.4575 5.4920 5.5214 5.4029 5.6109 5.7579 5.8569 5.9705 5.9703 6.0811 6.0705 6.1130 6.1254 6.0463 6.8247 2.1730 1.2880 2.8793 2.3148 0.7235 0.3249 1.1328 4.6771 0.4585 0.1992 0.7745 1.2320 6.6784 0.4519 1.8019 2.8879 0.5625 10.9577 7.9778 3.4610 13.3407 0.6707 2.7789 9.8012 2.9614 12.4354 1.5422 4.3172 16.9233 26.6975 42.8039 14.4630 23.6426 61.7306 51.1383 37.0440 131.7195 17.1477 3.7363 22.0056 10.6292 311.5857 15.9506 7.2984 19.6609 27.4449 4.5699 1.7954 25.9391 67.5494 1.9217 2.1613 1.4008 1.7178 8.5280 6.4426 1.9751 12.8262 28.3672 5.9471 0.6921 12.4856 3.2106 19.1813 59.3459 273.0632 227.2244 6.2323 52.9132 38.4633 17.5467 20.8341 9.5462 10.1498 2.9329 0.3310 1.4797 133.1124 52.6208 0.7065 0.6912 8 8 8 8 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 0.00 0.06 0.12 -0.01 -0.01 0.15 0.03 0.06 0.06 0.13 -0.06 0.02 -0.04 0.04 0.08 -0.03 0.02 0.09 -0.03 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