Gaussian 09 GINC-KIMIK2072 CBGUSER 000237074 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.16799999999995 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9310.inp" -scrdir="/scratch/" chk=000237074.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 000237074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 4 5 7 19 20 4 6 8 9 6 7 12 13 14 10 15 11 16 11 17 18 1.751 1.7675 1.4867 1.0169 1.0166 1.4154 1.4573 1.4041 1.3924 1.3525 1.4887 1.0819 1.1178 1.1185 1.3931 1.0876 1.395 1.0882 1.4083 1.0895 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 19 4 4 6 1 1 3 1 1 6 3 3 5 2 2 2 5 5 13 3 3 10 4 4 11 8 8 11 9 9 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 19 20 20 6 8 8 3 9 9 6 7 7 5 12 12 5 13 14 13 14 14 10 15 15 11 16 16 11 17 17 10 18 18 92.6457 110.8155 110.5589 106.8613 112.6724 119.1299 128.1977 109.7636 127.9541 122.282 111.3379 118.6356 130.018 113.5793 120.9593 125.4614 114.1376 108.2669 107.7495 110.899 110.2852 105.0551 118.8818 120.2168 120.9014 117.7667 121.2263 121.007 121.0896 119.7641 119.1463 120.85 119.8017 119.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 19 19 19 20 20 20 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 7 7 1 1 1 6 6 6 3 3 15 15 4 4 16 16 8 8 17 17 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 4 4 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 3 9 6 7 5 13 14 5 13 14 1 9 1 9 5 12 5 12 10 15 10 15 11 16 11 16 3 12 3 12 2 13 14 2 13 14 11 17 11 17 10 18 10 18 9 18 9 18 0.3053 -179.8722 -0.2314 178.8114 62.1509 -61.874 -175.0065 -56.1437 179.8315 66.699 -0.3089 179.8566 179.7959 -0.0385 0.1438 -179.9015 -179.9728 -0.0181 0.0302 -179.9397 -179.8466 0.1834 -179.7853 0.1697 0.0172 179.9721 0.092 -179.8603 -178.8109 1.2367 -75.6723 46.9276 162.8759 103.1634 -134.2367 -18.2884 -0.0025 -179.9874 179.9672 -0.0177 0.0117 179.9805 -179.9434 0.0255 -0.0192 -179.9882 179.9659 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3684 LenP2D= 12760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.17D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00311 0.01457 0.01717 0.01826 0.01962 0.02007 0.02060 0.02070 0.02082 0.02120 0.02136 0.02156 0.02211 0.03254 0.04567 0.06467 0.10378 0.13495 0.14798 0.15980 0.16001 0.16001 0.16003 0.16016 0.16104 0.21540 0.22047 0.22391 0.22761 0.23760 0.24968 0.25414 0.26151 0.29342 0.31731 0.31919 0.32091 0.33962 0.34888 0.34941 0.35064 0.35253 0.35846 0.36948 0.39116 0.42074 0.43537 0.44524 0.44894 0.45776 0.46713 0.48864 0.59213 RFO step: Lambda=-5.60062121D-08. 1 2 0.00095111 0.00000077 0.00000103 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43087 3.46528 2.79211 1.93584 1.93677 2.70760 2.74481 2.68622 2.66261 2.60703 2.86781 2.06723 2.09083 2.09137 2.66020 2.07099 2.66908 2.06890 2.68761 2.07008 2.07006 1.57029 1.99739 1.98640 1.95123 1.96423 2.06976 2.24919 1.94077 2.21087 2.13154 1.94712 2.08441 2.25151 2.00236 2.14763 2.13319 2.02657 1.87629 1.89871 1.92468 1.87493 1.85543 2.08877 2.09027 2.10415 2.06240 2.11641 2.10438 2.10679 2.09126 2.08514 2.10712 2.08533 2.09074 0.00155 -3.13945 0.00034 3.12506 1.32720 -0.83709 -2.83946 -0.94647 -3.11076 1.17006 -0.00303 3.13800 3.14025 -0.00191 0.00343 -3.13869 -3.14007 0.00100 0.00023 -3.14127 -3.13937 0.00232 -3.13982 -0.00021 0.00242 -3.14115 -0.00217 3.13995 -3.12486 0.01726 -1.08061 1.05845 3.07343 2.04079 -2.10333 -0.08836 0.00086 -3.14096 -3.14083 0.00054 -0.00129 3.13991 -3.14092 0.00028 -0.00032 -3.14152 3.14149 0.00029 0.00004 0.00006 -0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00004 -0.00007 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00027 0.00033 0.00018 0.00004 0.00002 -0.00010 -0.00013 -0.00002 -0.00011 -0.00008 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00008 -0.00024 -0.00022 -0.00029 0.00009 -0.00010 0.00001 -0.00004 -0.00011 0.00014 -0.00007 0.00002 0.00003 0.00010 0.00017 -0.00027 -0.00007 0.00012 -0.00016 0.00004 -0.00007 0.00016 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00026 -0.00013 0.00014 -0.00029 -0.00156 -0.00166 -0.00183 -0.00068 -0.00078 -0.00095 0.00031 0.00020 0.00009 -0.00003 -0.00021 -0.00030 0.00004 -0.00004 0.00005 0.00011 -0.00021 -0.00016 -0.00017 -0.00003 -0.00004 0.00011 0.00001 0.00010 0.00049 0.00058 -0.00111 -0.00096 -0.00079 -0.00162 -0.00148 -0.00131 -0.00001 0.00000 -0.00007 -0.00005 0.00008 0.00008 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00007 0.00000 0.00006 -0.00010 0.00003 0.00004 -0.00007 0.00009 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00002 0.00007 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00009 -0.00015 -0.00013 0.00001 -0.00003 0.00002 -0.00003 -0.00005 0.00008 -0.00007 -0.00009 0.00017 0.00004 -0.00013 0.00009 0.00001 -0.00009 -0.00005 0.00004 0.00019 -0.00012 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00005 0.00004 -0.00006 0.00009 -0.00054 -0.00053 -0.00032 -0.00012 -0.00010 0.00011 0.00014 0.00006 0.00011 0.00002 -0.00020 -0.00007 -0.00016 -0.00003 -0.00011 0.00004 -0.00015 0.00000 -0.00005 -0.00008 0.00005 0.00002 0.00016 0.00003 0.00000 -0.00013 -0.00001 -0.00009 -0.00011 0.00017 0.00009 0.00007 0.00013 0.00008 -0.00002 -0.00008 -0.00003 -0.00003 0.00000 0.00001 -0.00005 -0.00006 0.00000 -0.00001 0.00027 0.00039 0.00008 0.00008 0.00006 -0.00017 -0.00004 0.00000 -0.00010 -0.00013 -0.00008 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00003 -0.00033 -0.00037 -0.00043 0.00009 -0.00012 0.00003 -0.00006 -0.00016 0.00022 -0.00014 -0.00007 0.00020 0.00014 0.00004 -0.00018 -0.00006 0.00003 -0.00021 0.00008 0.00013 0.00003 -0.00001 0.00002 -0.00001 -0.00011 0.00006 0.00004 0.00007 -0.00006 -0.00001 -0.00005 0.00003 0.00002 -0.00030 -0.00009 0.00008 -0.00020 -0.00210 -0.00219 -0.00214 -0.00080 -0.00088 -0.00083 0.00045 0.00025 0.00020 -0.00001 -0.00041 -0.00037 -0.00012 -0.00008 -0.00006 0.00015 -0.00036 -0.00016 -0.00022 -0.00011 0.00001 0.00012 0.00017 0.00013 0.00049 0.00045 -0.00112 -0.00106 -0.00090 -0.00146 -0.00139 -0.00124 0.00012 0.00008 -0.00009 -0.00013 0.00005 0.00005 -0.00007 -0.00006 -0.00011 -0.00011 -0.00007 -0.00007 3.43114 3.46567 2.79219 1.93591 1.93682 2.70743 2.74477 2.68622 2.66251 2.60691 2.86773 2.06722 2.09083 2.09141 2.66020 2.07097 2.66912 2.06886 2.68755 2.07007 2.07004 1.57026 1.99705 1.98603 1.95081 1.96433 2.06964 2.24922 1.94071 2.21072 2.13176 1.94698 2.08434 2.25171 2.00250 2.14768 2.13301 2.02651 1.87632 1.89850 1.92476 1.87506 1.85547 2.08875 2.09029 2.10414 2.06229 2.11647 2.10443 2.10686 2.09120 2.08513 2.10707 2.08536 2.09075 0.00125 -3.13954 0.00042 3.12486 1.32510 -0.83928 -2.84160 -0.94726 -3.11164 1.16923 -0.00258 3.13825 3.14044 -0.00191 0.00302 -3.13906 -3.14018 0.00092 0.00017 -3.14113 -3.13973 0.00216 -3.14005 -0.00032 0.00243 -3.14103 -0.00201 3.14007 -3.12437 0.01771 -1.08173 1.05740 3.07252 2.03934 -2.10472 -0.08960 0.00097 -3.14088 -3.14092 0.00041 -0.00124 3.13996 -3.14098 0.00022 -0.00043 3.14155 3.14142 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.004359 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 4 5 7 19 20 4 6 8 9 6 7 12 13 14 10 15 11 16 11 17 18 1.8155 1.8337 1.4775 1.0244 1.0249 1.4328 1.4525 1.4215 1.409 1.3796 1.5176 1.0939 1.1064 1.1067 1.4077 1.0959 1.4124 1.0948 1.4222 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 7 7 19 4 4 6 1 1 3 1 1 6 3 3 5 2 2 2 5 5 13 3 3 10 4 4 11 8 8 11 9 9 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 19 20 20 6 8 8 3 9 9 6 7 7 5 12 12 5 13 14 13 14 14 10 15 15 11 16 16 11 17 17 10 18 18 89.9707 114.4419 113.8125 111.7974 112.5423 118.5886 128.869 111.1981 126.6738 122.1282 111.5617 119.428 129.0018 114.7269 123.0503 122.2228 116.1137 107.5033 108.7881 110.2758 107.4256 106.3085 119.6774 119.7635 120.559 118.1666 121.2611 120.5723 120.71 119.8203 119.4697 120.7291 119.4806 119.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 19 19 19 20 20 20 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 7 7 1 1 1 6 6 6 3 3 15 15 4 4 16 16 8 8 17 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 4 4 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 3 9 6 7 5 13 14 5 13 14 1 9 1 9 5 12 5 12 10 15 10 15 11 16 11 16 3 12 3 12 2 13 14 2 13 14 11 17 11 17 10 18 10 18 9 18 9 0.089 -179.8772 0.0195 179.0528 76.0429 -47.9618 -162.6891 -54.2285 -178.2331 67.0396 -0.1738 179.7941 179.9228 -0.1092 0.1965 -179.834 -179.9125 0.057 0.0129 -179.9818 -179.8724 0.1329 -179.8986 -0.0119 0.1387 -179.9747 -0.1246 179.9056 -179.0411 0.9891 -61.9143 60.6449 176.0943 116.9288 -120.512 -5.0626 0.049 -179.9636 -179.9563 0.0311 -0.0738 179.9034 -179.9613 0.016 -0.0185 180.0043 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.445345 0.000000 2.597232 4.645969 0.000000 1.751042 4.715987 1.415399 0.000000 1.767472 2.497259 2.351561 2.544764 0.000000 2.587069 3.514608 1.457284 2.391059 1.352514 0.000000 2.803913 1.486670 3.807369 3.987352 1.488652 2.575801 0.000000 3.937445 5.920076 1.404075 2.430968 3.702288 2.574037 5.107061 0.000000 2.829150 5.998209 2.459140 1.392418 3.928163 3.709787 5.345777 2.842990 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129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74101 1.22738 0.97750 1.00680 1.07983 0.86126 1.79185 1.79857 1.80754 0.21123 0.21006 0.20928 0.62419 0.71243 0.81868 0.31889 0.50535 0.85563 1.15943 0.83099 0.85165 0.75681 1.18052 0.95621 0.91408 0.55422 0.14008 0.15667 1.17433 0.81391 0.75949 0.35732 0.92649 0.90075 0.79818 -0.11042 -0.38445 0.19740 1.17429 0.81380 0.74189 0.68131 0.88807 0.91807 0.83318 0.01826 0.04207 0.27503 1.17441 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-384.7322 -125.1942 4.9183 12.4871 -10.0880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.425484 0.000000 2.688926 4.777281 0.000000 1.815540 4.787998 1.432799 0.000000 1.833748 2.541651 2.385239 2.579809 0.000000 2.669326 3.662797 1.452492 2.399648 1.379583 0.000000 2.898324 1.477520 3.860004 4.060848 1.517580 2.615631 0.000000 4.039651 6.097865 1.421486 2.454125 3.755608 2.592628 5.173682 0.000000 2.887404 6.078183 2.487051 1.408991 3.979863 3.731856 5.439184 2.862855 0.000000 4.608823 7.147584 2.446181 2.804309 4.810923 3.836899 6.302862 1.407720 2.463845 0.000000 4.157281 7.140471 2.837867 2.420530 4.900642 4.278658 6.414132 2.459533 1.412419 1.422223 0.000000 3.724797 3.997289 2.244890 3.430786 2.170101 1.093929 2.929043 2.947255 4.693263 4.330919 5.038926 0.000000 3.139090 2.095369 4.452492 4.485404 2.165860 3.320406 1.106419 5.785340 5.800895 6.846516 6.854312 3.681822 0.000000 3.820114 2.112142 4.140144 4.674891 2.129264 2.718909 1.106705 5.288595 6.083303 6.554983 6.890095 2.591408 1.771059 0.000000 4.870422 6.452088 2.183656 3.451126 4.217737 2.882621 5.481004 1.095921 3.958776 2.179786 3.454906 2.815325 6.144637 5.372466 0.000000 3.105374 6.421704 3.481665 2.187438 4.568091 4.586718 5.919498 3.957664 1.094815 3.457787 2.183245 5.611256 6.172574 6.696454 5.053582 0.000000 5.703530 8.152073 3.439732 3.899658 5.824527 4.751094 7.291879 2.171483 3.449220 1.095437 2.180738 5.086240 7.854199 7.457762 2.509663 4.353985 0.000000 5.053714 8.138972 3.933238 3.415822 5.953017 5.373348 7.458783 3.446886 2.172033 2.184200 1.095426 6.126925 7.864006 7.970149 4.353789 2.508384 2.505378 0.000000 3.269478 1.024402 5.144831 4.864228 2.952144 4.223796 2.117784 6.522425 6.039235 7.433536 7.229106 4.747141 2.378381 2.988471 7.015668 6.207885 8.481743 8.162387 0.000000 3.705386 1.024892 4.704457 4.817015 2.791452 3.653857 2.110983 5.924315 6.068873 6.971674 7.034287 3.915299 2.986134 2.502568 6.227801 6.471278 7.930860 8.025693 1.696913 0.000000 2.5226782 0.5928154 0.4970952 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3673 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.269067382300 -800.309550081640 -0.040482699340 -800.503661486529 -0.194111404889 -800.507795343316 -0.004133856787 -800.526668207764 -0.018872864448 -800.527302998040 -0.000634790276 -800.527337976446 -0.000034978406 -800.527344217589 -0.000006241143 -800.527345348142 -0.000001130553 -800.527395676503 -0.000050328361 -800.527395824906 -0.000000148404 -800.527395798212 0.000000026694 -800.527395842595 -0.000000044383 -800.527395843874 -0.000000001279 -800.527395843967 -0.000000000093 -800.527395843962 0.000000000006 -800.527395843967 -0.000000000006 -800.527395844 17 7.979918560252e+02 -3.174194959046e+03 9.291205419631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26428512e-01 2.55602550e-01 -1.92763430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014766560 -0.042807914 0.001504507 -0.001718500 -0.000051556 0.005507013 -0.010844423 0.013039306 0.000884760 0.003704047 0.006596379 -0.000675398 -0.013752541 0.001955664 0.005826588 0.026250590 0.014600955 -0.002917925 -0.018371633 0.005345770 0.011201436 0.001288322 0.005969602 0.000048642 0.001390285 -0.010337858 -0.000556020 0.009919086 0.006448424 -0.001044405 0.010041952 -0.003164375 -0.001330704 -0.004995129 0.006683497 0.001288553 0.001591456 0.003397816 -0.006023570 0.004373613 -0.006204616 -0.003341810 -0.000113343 0.005367964 0.000096945 0.000687642 -0.004498125 -0.000205674 0.003497502 0.002241567 -0.000399653 0.003588987 -0.002305541 -0.000493862 -0.001950298 -0.013102029 -0.001809520 0.000178944 0.010825071 -0.007559902 0.042807914 0.009211011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.535614310559 -800.535641494573 -0.000027184014 -800.535641261111 0.000000233462 -800.535641699138 -0.000000438027 -800.535641706312 -0.000000007174 -800.535641711720 -0.000000005407 -800.535641711856 -0.000000000137 -800.535641711887 -0.000000000031 -800.535641711884 0.000000000003 -800.535641712 9 7.973849974841e+02 -3.152351579242e+03 9.186654671404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -88.109619 -13.979805 -9.940041 -9.939554 -9.938496 -9.921255 -9.915068 -9.910779 -9.910577 -9.910197 -9.907916 -7.711219 -5.733384 -5.728855 -5.722035 -0.819097 -0.801364 -0.751973 -0.699654 -0.671044 -0.648351 -0.611976 -0.546210 -0.530023 -0.500777 -0.458510 -0.451590 -0.423656 -0.418432 -0.396313 -0.386147 -0.379950 -0.355727 -0.352406 -0.343532 -0.314332 -0.313069 -0.295867 -0.287093 -0.254463 -0.214213 -0.197369 -0.182704 -0.059816 -0.036954 -0.010396 0.005792 0.040660 0.077926 0.102460 0.104413 0.119374 0.124576 0.129636 0.130843 0.137925 0.151419 0.167333 0.188978 0.203299 0.212660 0.217919 0.224466 0.252941 0.264007 0.270482 0.280930 0.295901 0.319556 0.329740 0.335364 0.352071 0.353712 0.359844 0.366481 0.370977 0.380531 0.389358 0.393888 0.401864 0.418229 0.426729 0.436653 0.450966 0.453214 0.473810 0.497624 0.507441 0.524823 0.539177 0.567080 0.573513 0.601573 0.611868 0.620363 0.635036 0.649345 0.686773 0.716142 0.738214 0.757962 0.808734 0.883874 0.902344 0.920477 0.941991 0.954276 0.970322 0.978352 0.991969 1.025936 1.039194 1.095378 1.128171 1.150312 1.199691 1.235433 1.290142 1.333753 1.362210 1.450201 5.100907 5.129041 5.253216 7.519635 22.281584 22.457933 22.533057 22.568287 22.611873 22.643959 22.681651 22.739969 22.779193 31.450243 191.795888 121.095820 22.049996 15.959106 15.953459 15.955273 15.954034 15.955223 15.955082 15.954156 15.956485 15.956270 18.392127 17.453697 17.459673 17.470990 1.650794 1.709424 1.635401 1.739807 1.668538 1.954313 1.581756 1.502588 1.603064 1.404118 1.206400 1.201796 1.342859 1.457767 1.333769 1.307266 1.349182 1.140133 1.477940 1.217012 1.488359 1.549929 1.740375 1.177291 1.240143 1.339285 1.483226 1.668572 1.530475 1.491138 1.865423 1.505878 2.150612 1.440289 1.372551 1.532329 1.139098 1.271427 1.191899 1.260015 1.276410 1.294522 1.520284 1.316282 1.310535 1.178924 1.323298 1.106386 1.210000 1.274534 1.345031 1.394466 1.553701 1.305302 1.433966 1.478104 1.939368 1.708892 1.605604 1.606225 1.604120 2.157947 1.951853 1.590802 2.336597 2.209056 2.018721 1.843025 1.728478 1.970917 2.257471 2.204442 1.617115 1.981184 2.428434 2.461895 2.216260 2.709114 2.391127 2.815161 2.548935 2.197224 2.419675 2.223661 2.518634 2.335452 2.309008 2.859745 2.984614 2.989677 3.178025 2.934081 2.846322 2.960358 2.952192 2.927619 3.096564 2.660554 2.659658 2.911239 2.746840 3.014093 2.711344 2.891491 3.009427 2.899715 13.840517 13.890068 13.871903 29.841325 57.409847 57.408891 57.411702 57.404107 57.392639 57.395792 57.399099 57.393728 57.380768 80.074201 495.379418 7.973849974841D+02 PT835.300S 2018-01-10T12:18:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N C C C C C C C C C H H H H H H H H H 0.242518 -0.500666 0.566991 -0.385969 -0.037587 -0.424026 -0.528954 -0.416491 -0.264494 -0.234710 -0.239609 0.270676 0.231840 0.232527 0.246012 0.248525 0.230181 0.232832 0.266237 0.264167 0.00000 -9.92125 -9.91507 -9.91078 -9.91058 -9.91020 -9.90792 -7.71122 -5.73338 -5.72885 -5.72204 -0.81910 -0.80136 -0.75197 -0.69965 -0.67104 -0.64835 -0.61198 -0.54621 -0.53002 -0.50078 -0.45851 -0.45159 -0.42366 -0.41843 -0.39631 -0.38615 -0.37995 -0.35573 -0.35241 -0.34353 -0.31433 -0.31307 -0.29587 -0.28709 -0.25446 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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 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 -88.10962 -13.97981 -9.94004 -9.93955 -9.93850 -9.92125 -9.91507 -9.91078 -9.91058 -9.91020 -9.90792 -7.71122 -5.73338 -5.72885 -5.72204 -0.81910 -0.80136 -0.75197 -0.69965 -0.67104 -0.64835 -0.61198 -0.54621 -0.53002 -0.50078 -0.45851 -0.45159 -0.42366 -0.41843 -0.39631 -0.38615 -0.37995 -0.35573 -0.35241 -0.34353 -0.31433 -0.31307 -0.29587 -0.28709 -0.25446 -0.21421 -0.19737 -0.18270 -0.05982 -0.03695 -0.01040 0.00579 0.04066 0.07793 0.10246 0.10441 0.11937 0.12458 0.12964 0.13084 0.13793 0.15142 0.16733 0.18898 0.20330 0.21266 0.21792 0.22447 0.25294 0.26401 0.27048 0.28093 0.29590 0.31956 0.32974 0.33536 0.35207 0.35371 0.35984 0.36648 0.37098 0.38053 0.38936 0.39389 0.40186 0.41823 0.42673 0.43665 0.45097 0.45321 0.47381 0.49762 0.50744 0.52482 0.53918 0.56708 0.57351 0.60157 0.61187 0.62036 0.63504 0.64934 0.68677 0.71614 0.73821 0.75796 0.80873 0.88387 0.90234 0.92048 0.94199 0.95428 0.97032 0.97835 0.99197 1.02594 1.03919 1.09538 1.12817 1.15031 1.19969 1.23543 1.29014 1.33375 1.36221 1.45020 5.10091 5.12904 5.25322 7.51963 22.28158 22.45793 22.53306 22.56829 22.61187 22.64396 22.68165 22.73997 22.77919 31.45024 191.79589 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00010 0.00173 0.00000 0.01113 -0.00679 0.01142 0.01274 0.00145 0.01933 -0.00277 0.00384 0.00891 -0.00629 0.00466 0.00766 -0.00373 0.00188 0.00312 0.00060 0.00161 -0.00039 0.00674 0.00265 0.00274 0.00376 -0.00722 0.00016 0.00002 -0.00009 0.00000 0.00001 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22733 0.97828 1.00654 1.08212 0.88104 1.79084 1.79696 1.80779 0.21168 0.21065 0.20956 0.60648 0.68646 0.81702 0.35778 0.52784 0.87831 1.15931 0.83121 0.83696 0.73921 1.17312 0.97347 0.92765 0.53694 0.19123 0.16745 1.17436 0.81394 0.75933 0.37492 0.92252 0.89329 0.79474 -0.12698 -0.39758 0.19660 1.17440 0.81382 0.73904 0.71556 0.86334 0.89958 0.82096 0.03166 0.03776 0.27397 1.17455 0.81391 0.75913 0.53745 0.92027 0.81151 0.80034 -0.04034 -0.05156 0.29487 1.17433 0.81405 0.74721 0.52192 0.89704 0.93106 0.80411 0.09503 0.18061 0.24916 1.17430 0.81426 0.72715 0.67134 0.83708 0.95005 0.85642 0.10492 0.25605 0.11596 1.17438 0.81408 0.75149 0.54573 0.90920 0.93638 0.76824 0.06279 0.19636 0.24800 1.17436 0.81411 0.75081 0.53455 0.90032 0.94307 0.77656 -0.02397 0.16845 0.22939 1.17441 0.81418 0.75482 0.51625 0.92894 0.91263 0.76452 0.10523 0.01323 0.24654 1.17442 0.81419 0.75554 0.52440 0.92527 0.91116 0.76505 0.11867 0.00059 0.24920 0.51148 0.22732 0.51125 0.25446 0.51234 0.25819 0.51543 0.24460 0.51441 0.24207 0.51578 0.25734 0.51539 0.25590 0.50199 0.21982 0.50129 0.22571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N C C C C C C C C C H H H H H H H H H 0.182279 -0.536568 0.594852 -0.370097 -0.020139 -0.414522 -0.507526 -0.406648 -0.267646 -0.230737 -0.238480 0.261198 0.234288 0.229462 0.239967 0.243525 0.226884 0.228712 0.278190 0.273007 0.00000 3.13208692e-01 1.66381232e-01 -1.58215122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7961 0.4229 -0.4021 0.9871 -72.3575 -64.7634 -74.5636 0.6808 -0.4280 1.5406 -1.7960 5.7981 -4.0022 0.6808 -0.4280 1.5406 124.3054 39.7673 -7.3515 16.2467 -1.0296 -4.7423 -1.5740 11.3372 -2.1336 -0.3131 -2615.8289 -533.6015 -137.7816 20.8608 -7.7626 -49.3469 -7.5012 43.6987 -23.2147 -420.7345 -396.4846 -128.7276 6.2679 8.3598 -13.9486 0 -800.5356417 7.914E-9 3.78E-5 -1.3352549,4.3107627,-2.9755078,0.5061423,-0.3181889,1.1454261 C01 [X(C9H9N1S1)] 0.3132087 0.1663812 -0.1582151 @ -0.000004873 -0.000074239 -0.000022576 -0.000011263 0.000020661 0.000028018 -0.000027114 -0.000050766 -0.000031915 0.000123513 0.000100299 0.000022677 -0.000031593 0.000157004 0.000020360 -0.000019649 -0.000079662 0.000010232 0.000030404 -0.000052044 -0.000045855 -0.000002777 0.000007838 -0.000012449 -0.000053767 -0.000036562 0.000015029 -0.000012111 -0.000039334 0.000010907 0.000013450 0.000032398 -0.000000332 -0.000003663 -0.000008919 0.000004279 -0.000005756 0.000002665 0.000008023 -0.000011625 0.000017545 0.000000799 0.000003484 -0.000010316 0.000005479 0.000000607 0.000014395 -0.000000396 -0.000005332 -0.000000487 0.000007195 -0.000003953 0.000004614 0.000002509 0.000014295 0.000002773 -0.000018027 0.000007722 -0.000007863 -0.000003955 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000237074 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9869.inp" -scrdir="/scratch/" chk=000237074-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 000237074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000042 0.010563 0.003374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.884801e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.7655006087 136 312 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.425484 0.000000 2.688925 4.777280 0.000000 1.815539 4.787998 1.432799 0.000000 1.833748 2.541650 2.385238 2.579809 0.000000 2.669326 3.662797 1.452492 2.399649 1.379583 0.000000 2.898324 1.477519 3.860004 4.060849 1.517580 2.615632 0.000000 4.039651 6.097865 1.421486 2.454126 3.755609 2.592628 5.173683 0.000000 2.887404 6.078183 2.487051 1.408990 3.979863 3.731855 5.439184 2.862855 0.000000 4.608823 7.147585 2.446182 2.804310 4.810923 3.836899 6.302863 1.407720 2.463845 0.000000 4.157281 7.140471 2.837867 2.420530 4.900642 4.278658 6.414133 2.459533 1.412419 1.422224 0.000000 3.724797 3.997288 2.244890 3.430786 2.170101 1.093929 2.929043 2.947255 4.693262 4.330919 5.038926 0.000000 3.139090 2.095369 4.452491 4.485404 2.165859 3.320406 1.106418 5.785340 5.800894 6.846516 6.854312 3.681821 0.000000 3.820114 2.112141 4.140144 4.674892 2.129264 2.718909 1.106705 5.288595 6.083303 6.554983 6.890095 2.591409 1.771059 0.000000 4.870421 6.452087 2.183656 3.451126 4.217737 2.882621 5.481004 1.095921 3.958776 2.179786 3.454906 2.815325 6.144637 5.372466 0.000000 3.105374 6.421704 3.481665 2.187438 4.568092 4.586718 5.919499 3.957664 1.094815 3.457787 2.183244 5.611256 6.172574 6.696454 5.053582 0.000000 5.703530 8.152072 3.439732 3.899658 5.824527 4.751094 7.291880 2.171483 3.449219 1.095437 2.180738 5.086239 7.854199 7.457763 2.509663 4.353984 0.000000 5.053713 8.138972 3.933238 3.415821 5.953017 5.373348 7.458783 3.446885 2.172033 2.184200 1.095425 6.126924 7.864005 7.970148 4.353789 2.508383 2.505377 0.000000 3.269477 1.024402 5.144830 4.864227 2.952144 4.223796 2.117783 6.522425 6.039234 7.433536 7.229106 4.747141 2.378381 2.988470 7.015668 6.207885 8.481742 8.162386 0.000000 3.705386 1.024892 4.704456 4.817015 2.791452 3.653857 2.110983 5.924316 6.068873 6.971674 7.034287 3.915299 2.986134 2.502567 6.227801 6.471278 7.930859 8.025692 1.696912 0.000000 C9H9NS 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 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,6,7,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:20SNC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1s3;s1;s3s5;s2s5;s3;s4;s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.5226788 0.5928154 0.4970952 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= 3916 NPrTT= 19563 LenC2= 3673 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.287015304003 -800.306944350809 -0.019929046806 -800.507487010970 -0.200542660161 -800.509756041104 -0.002269030133 -800.534554763040 -0.024798721936 -800.535499784486 -0.000945021446 -800.535553315679 -0.000053531192 -800.535564932208 -0.000011616529 -800.535566853117 -0.000001920909 -800.535645872984 -0.000079019868 -800.535646023172 -0.000000150187 -800.535645985358 0.000000037814 -800.535646071986 -0.000000086629 -800.535646076830 -0.000000004844 -800.535646077005 -0.000000000175 -800.535646077016 -0.000000000011 -800.535646077017 0.000000000000 -800.535646077 17 7.973849706197e+02 -3.152351563827e+03 9.186654465215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 4.69D+02 1.07D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.20D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 8.84D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 5.09D-04 2.52D-03. 43 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 6.81D-08 3.22D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 7.68D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.21D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.715 -2.894 118.792 -5.667 -0.141 56.271 361.258 -19.460 267.206 -18.186 1.588 85.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.500S 2018-01-10T12:21:27.000+01:00 -88.10962 -13.97980 -9.94004 -9.93955 -9.93850 -9.92125 -9.91507 -9.91078 -9.91058 -9.91019 -9.90791 -7.71122 -5.73339 -5.72886 -5.72204 -0.81910 -0.80136 -0.75197 -0.69965 -0.67104 -0.64835 -0.61198 -0.54621 -0.53002 -0.50078 -0.45851 -0.45159 -0.42366 -0.41843 -0.39631 -0.38615 -0.37995 -0.35573 -0.35241 -0.34353 -0.31433 -0.31307 -0.29587 -0.28709 -0.25447 -0.21421 -0.19737 -0.18270 -0.05982 -0.03696 -0.01039 0.00579 0.04067 0.07792 0.10246 0.10441 0.11937 0.12458 0.12963 0.13084 0.13792 0.15142 0.16733 0.18897 0.20330 0.21264 0.21792 0.22446 0.25294 0.26401 0.27050 0.28093 0.29590 0.31954 0.32971 0.33534 0.35208 0.35372 0.35984 0.36647 0.37097 0.38056 0.38936 0.39389 0.40186 0.41824 0.42674 0.43667 0.45096 0.45321 0.47382 0.49763 0.50742 0.52483 0.53918 0.56709 0.57349 0.60157 0.61186 0.62036 0.63506 0.64936 0.68677 0.71616 0.73822 0.75796 0.80876 0.88386 0.90235 0.92048 0.94199 0.95428 0.97031 0.97835 0.99198 1.02593 1.03925 1.09538 1.12816 1.15030 1.19969 1.23544 1.29013 1.33374 1.36219 1.45021 5.10090 5.12903 5.25319 7.51963 22.28159 22.45793 22.53306 22.56829 22.61187 22.64396 22.68165 22.73997 22.77920 31.45024 191.79588 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 S N C C C C C C C C C H H H H H H H H H 0.182272 -0.536572 0.594867 -0.370228 -0.020092 -0.414489 -0.507563 -0.406647 -0.267630 -0.230716 -0.238486 0.261196 0.234298 0.229482 0.239976 0.243529 0.226884 0.228719 0.278188 0.273012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.182272 0.014627 0.594867 -0.370228 -0.020092 -0.153293 -0.043782 -0.166671 -0.024101 -0.003832 -0.009767 0.00000 -3.22278904e-01 1.37965005e-01 1.66890138e-01 1.84714861e+02 -2.89351049e+00 1.18792367e+02 -5.66675207e+00 -1.40702942e-01 5.62708255e+01 -11.9610 -6.5897 -3.1434 -0.0013 -0.0007 -0.0006 33.4206 91.2158 178.2522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3969 91.2114 178.2514 187.2540 217.5915 285.5547 334.8580 374.7775 424.4549 458.6016 476.1266 544.3946 572.3742 584.4226 616.4695 673.5493 683.9615 736.3437 758.2899 841.8002 849.9580 867.7549 882.8460 945.6949 982.9876 1015.1696 1035.9519 1068.0507 1094.0459 1125.2868 1136.8937 1170.8542 1209.4064 1254.2797 1302.3284 1331.0311 1334.5901 1392.4078 1431.2736 1445.2421 1453.9295 1551.5773 1583.7365 1602.5901 1646.3050 2989.8318 3046.4017 3127.8388 3137.7704 3151.2175 3162.0325 3166.8491 3461.2921 3589.0259 2.9989 4.1790 2.7365 3.9377 2.3353 1.6436 4.2993 4.2154 3.3396 3.9376 8.5058 2.8476 2.5373 4.5189 3.0041 3.8057 6.6608 2.5502 1.4265 1.3301 3.2777 1.5216 1.5112 1.3983 1.3256 2.9467 3.3848 4.3752 2.5779 1.5121 1.4005 1.0817 1.5682 1.7985 1.7559 1.3031 1.2848 5.4697 2.4590 1.0822 2.9386 6.4053 6.8276 6.8147 1.0856 1.0603 1.1027 1.0856 1.0892 1.0951 1.0944 1.1004 1.0450 1.0980 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