Gaussian 09 GINC-KIMIK2194 CBGUSER 000008832 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0651 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-78691.inp" -scrdir="/scratch/" chk=000008832.chk nprocshared=24 mem=100GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 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 (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 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 6 9 7 10 8 6 8 15 7 8 16 11 12 13 14 17 18 19 20 21 22 1.4225 1.421 1.4224 1.4211 1.2303 1.4473 1.3924 1.0151 1.4473 1.3926 1.0152 1.0946 1.0951 1.0951 1.0946 1.0943 1.0932 1.0943 1.0944 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 8 7 7 8 1 1 1 4 4 11 2 2 2 5 5 13 3 3 4 1 1 1 17 17 18 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 8 15 15 8 16 16 4 11 12 11 12 12 5 13 14 13 14 14 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 111.5283 111.5191 122.8596 118.307 118.8054 122.8319 118.325 118.8155 108.6036 110.3554 110.2668 107.5407 109.745 110.2702 108.6495 110.3584 110.2578 109.6477 107.6221 110.2459 124.3576 124.3361 111.3061 110.4957 108.3822 110.4837 108.6369 110.144 108.6377 110.4755 108.3741 110.4891 108.6334 110.1602 108.6477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 9 9 9 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 4 11 12 17 18 19 5 13 14 20 21 22 1 11 12 1 11 12 3 5 3 5 2 13 14 2 13 14 3 4 3 4 177.908 60.2583 -61.8085 -61.1977 179.8732 60.9501 179.7731 59.5247 -62.5075 -61.3543 179.7375 60.8039 90.4089 -150.1643 -30.1979 -87.6419 31.7849 151.7514 -0.1066 180.0 177.9349 -1.9585 -90.3759 30.3123 150.2421 87.6865 -151.6253 -31.6955 0.1088 -179.9977 -177.9445 1.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3271 LenP2D= 11210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00505 0.01067 0.01391 0.01401 0.01413 0.01419 0.01477 0.01791 0.01874 0.05509 0.06784 0.06930 0.07541 0.07738 0.10007 0.10348 0.10604 0.10604 0.10884 0.11244 0.13614 0.13839 0.15362 0.15640 0.15891 0.15989 0.16000 0.16000 0.16001 0.16771 0.21847 0.22076 0.22134 0.23075 0.23406 0.24972 0.25003 0.26260 0.32597 0.34230 0.34283 0.34306 0.34320 0.34320 0.34331 0.34390 0.34440 0.34707 0.35703 0.38600 0.40511 0.42093 0.42300 0.42821 0.45119 0.45261 0.46883 0.48688 0.91790 RFO step: Lambda=-8.56441727D-08. 1 2 0.00121123 0.00000083 0.00000049 0.00000011 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 A35 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 2.79082 2.76544 2.79086 2.76543 2.39035 2.71830 2.65261 1.92941 2.71827 2.65264 1.92942 2.10162 2.09276 2.09276 2.10161 2.10168 2.08033 2.09842 2.09842 2.08033 2.10168 1.94686 1.94684 2.11114 2.04833 2.09481 2.11111 2.04837 2.09478 1.89419 1.89832 1.93599 1.93212 1.87836 1.92482 1.89425 1.93595 1.89832 1.87840 1.93207 1.92483 2.14699 2.14698 1.98792 1.95247 1.85129 1.94588 1.90619 1.89871 1.90832 1.94586 1.85129 1.95248 1.90834 1.89871 1.90618 -3.08674 1.09320 -1.02667 -1.05822 -3.13505 1.07234 3.08590 1.02579 -1.09406 -1.07247 3.13492 1.05810 1.78344 -2.41758 -0.31288 -1.10219 0.97997 3.08467 0.16161 -3.03334 3.04049 -0.15446 -1.78276 0.31355 2.41825 1.10278 -3.08409 -0.97939 -0.16183 3.03313 -3.04063 0.15433 0.00011 0.00004 0.00010 0.00004 -0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00041 0.00019 0.00040 0.00019 0.00004 -0.00018 -0.00007 0.00000 -0.00017 -0.00008 0.00000 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 0.00000 -0.00006 -0.00006 0.00000 -0.00005 -0.00020 -0.00019 0.00009 0.00010 0.00001 0.00010 0.00009 0.00002 0.00003 -0.00009 -0.00024 0.00009 0.00004 0.00018 0.00001 -0.00023 -0.00008 0.00003 0.00009 0.00018 -0.00004 -0.00003 0.00006 -0.00010 -0.00002 -0.00008 0.00006 0.00011 0.00004 -0.00008 -0.00003 -0.00011 0.00004 0.00011 0.00006 -0.00059 -0.00066 -0.00067 0.00041 0.00041 0.00042 0.00071 0.00080 0.00077 -0.00041 -0.00039 -0.00039 -0.00042 -0.00046 -0.00017 -0.00127 -0.00131 -0.00102 -0.00025 -0.00031 0.00064 0.00058 0.00030 0.00005 0.00034 0.00122 0.00097 0.00126 0.00033 0.00039 -0.00063 -0.00057 0.00009 0.00002 0.00008 0.00002 -0.00010 0.00004 0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00020 0.00001 -0.00005 0.00016 0.00009 0.00000 0.00001 -0.00021 0.00016 -0.00003 0.00008 0.00005 0.00005 -0.00009 0.00007 -0.00002 0.00004 -0.00009 0.00005 -0.00007 0.00004 -0.00001 0.00007 -0.00007 0.00004 -0.00008 -0.00030 -0.00012 -0.00011 0.00016 0.00024 0.00031 0.00046 0.00026 0.00029 -0.00030 -0.00023 -0.00016 0.00029 0.00000 0.00019 0.00029 0.00001 0.00019 -0.00010 0.00006 -0.00010 0.00006 -0.00040 -0.00030 -0.00012 -0.00038 -0.00028 -0.00009 0.00013 -0.00003 0.00011 -0.00005 0.00050 0.00021 0.00048 0.00022 -0.00007 -0.00013 -0.00004 -0.00001 -0.00012 -0.00006 -0.00001 -0.00011 -0.00005 -0.00005 -0.00010 -0.00007 0.00000 -0.00006 -0.00006 0.00000 -0.00007 -0.00024 -0.00023 0.00011 0.00009 -0.00001 0.00013 0.00009 0.00001 0.00002 -0.00029 -0.00023 0.00004 0.00019 0.00027 0.00001 -0.00022 -0.00030 0.00018 0.00006 0.00026 0.00002 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00016 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00016 -0.00002 -0.00089 -0.00078 -0.00078 0.00057 0.00065 0.00073 0.00117 0.00106 0.00106 -0.00070 -0.00062 -0.00055 -0.00014 -0.00046 0.00002 -0.00098 -0.00130 -0.00083 -0.00034 -0.00024 0.00054 0.00064 -0.00010 -0.00025 0.00022 0.00084 0.00070 0.00117 0.00046 0.00036 -0.00052 -0.00062 2.79132 2.76565 2.79134 2.76565 2.39029 2.71816 2.65257 1.92940 2.71815 2.65258 1.92941 2.10151 2.09271 2.09271 2.10151 2.10162 2.08033 2.09835 2.09835 2.08033 2.10161 1.94661 1.94660 2.11125 2.04843 2.09480 2.11123 2.04846 2.09479 1.89421 1.89803 1.93576 1.93216 1.87856 1.92509 1.89426 1.93573 1.89803 1.87858 1.93212 1.92509 2.14701 2.14700 1.98788 1.95244 1.85125 1.94584 1.90616 1.89886 1.90830 1.94583 1.85126 1.95244 1.90830 1.89887 1.90616 -3.08763 1.09242 -1.02745 -1.05765 -3.13440 1.07307 3.08707 1.02685 -1.09300 -1.07318 3.13429 1.05754 1.78330 -2.41804 -0.31286 -1.10318 0.97867 3.08384 0.16127 -3.03358 3.04104 -0.15382 -1.78287 0.31330 2.41847 1.10362 -3.08340 -0.97823 -0.16137 3.03349 -3.04115 0.15370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.004212 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096410e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 6 9 7 10 8 6 8 15 7 8 16 11 12 13 14 17 18 19 20 21 22 1.4768 1.4634 1.4769 1.4634 1.2649 1.4385 1.4037 1.021 1.4384 1.4037 1.021 1.1121 1.1074 1.1074 1.1121 1.1122 1.1009 1.1104 1.1104 1.1009 1.1122 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 6 6 8 7 7 8 1 1 1 4 4 11 2 2 2 5 5 13 3 3 4 1 1 1 17 17 18 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 8 15 15 8 16 16 4 11 12 11 12 12 5 13 14 13 14 14 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 111.5466 111.5455 120.9595 117.3608 120.0237 120.9576 117.3631 120.0222 108.5291 108.7658 110.9241 110.7024 107.6224 110.2841 108.5323 110.9216 108.7659 107.6242 110.6993 110.2847 123.0135 123.0128 113.8992 111.8682 106.0712 111.4907 109.2167 108.7879 109.3389 111.4898 106.0713 111.8686 109.3396 108.7883 109.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 9 9 9 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 4 11 12 17 18 19 5 13 14 20 21 22 1 11 12 1 11 12 3 5 3 5 2 13 14 2 13 14 3 4 3 -176.8571 62.6356 -58.8239 -60.6316 -179.6253 61.4407 176.8093 58.7734 -62.6852 -61.4481 179.6175 60.6244 102.1836 -138.5172 -17.9266 -63.1511 56.1482 176.7387 9.2596 -173.7977 174.2075 -8.8498 -102.1449 17.9651 138.5556 63.1845 -176.7055 -56.115 -9.2719 173.7853 -174.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.812527 0.000000 3.452316 3.451378 0.000000 2.330643 4.335957 2.320815 0.000000 4.335518 2.331207 2.320723 2.299414 0.000000 1.422500 5.558901 2.879032 1.447334 3.676741 0.000000 5.558368 1.422404 2.878204 3.676512 1.447300 4.967727 0.000000 3.204050 3.204195 1.230315 1.392434 1.392586 2.494113 2.493887 0.000000 1.421046 7.157061 4.532469 3.611167 5.701380 2.350841 6.897620 4.486851 0.000000 7.140970 1.421095 4.504286 5.693757 3.611825 6.883576 2.350675 4.473218 8.445533 0.000000 2.074835 6.387342 3.847079 2.061047 4.322404 1.094618 5.690682 3.315144 2.618963 7.736262 0.000000 2.074084 5.755728 2.581187 2.089213 3.971147 1.095059 5.082926 2.639276 2.630083 6.971612 1.796635 0.000000 5.754453 2.075193 2.579296 3.969186 2.088035 5.081304 1.095145 2.637610 6.991629 2.613279 5.859939 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-0.31174 0.43279 -0.80142 -1.14612 -0.08764 -0.23576 0.10129 0.25261 0.33672 1.57637 0.22262 -0.63527 0.33956 0.88542 0.87044 0.08739 -0.09392 -0.18380 -0.10713 -0.08731 0.02246 0.13055 0.10178 -0.00506 -0.04563 -0.05484 -0.12568 -0.13441 -0.00509 0.00127 0.02144 0.02163 0.00568 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S 1.13233 0.85940 0.94670 0.87792 1.06038 1.10004 1.28333 0.24731 0.27600 0.44588 1.13233 0.85940 0.94664 0.87780 1.06737 1.09870 1.27781 0.25287 0.27337 0.44329 1.13245 0.85927 0.97063 0.83501 1.29553 1.06293 1.05294 0.44584 0.34433 0.26044 1.15908 0.83127 0.82082 0.67675 0.94864 1.16550 1.02448 0.11587 0.44283 0.22187 1.15908 0.83127 0.82078 0.67684 0.94861 1.16544 1.02449 0.11641 0.44246 0.22196 1.17438 0.81430 0.75412 0.58516 0.82353 0.80919 0.96136 0.07382 0.06793 0.18385 1.17438 0.81430 0.75408 0.58526 0.82275 0.80976 0.96156 0.07573 0.06759 0.18271 1.17446 0.81448 0.79701 0.08007 0.86113 0.80162 0.85226 0.10605 0.11644 0.07740 1.17429 0.81436 0.74967 0.64594 0.75643 0.96163 0.95096 0.06671 0.20254 0.18866 1.17429 0.81436 0.74967 0.64614 0.76147 0.95970 0.94775 0.06959 0.19965 0.18853 0.52373 0.28466 0.51599 0.24832 0.51597 0.24968 0.52374 0.28362 0.50225 0.20491 0.50223 0.20482 0.52017 0.28484 0.51714 0.24173 0.51888 0.27163 0.51874 0.27096 0.51714 0.24204 0.52024 0.28488 0.0384 3.8784 -1.7076 4.2379 -37.7507 -57.9480 -62.4091 0.0618 -0.1366 -4.2356 14.9519 -5.2454 -9.7065 0.0618 -0.1366 -4.2356 0.6715 -1.7884 -7.6903 -0.2402 -6.8852 12.1791 0.2596 8.3128 -7.0915 0.1404 -2352.6073 -284.9194 -179.8546 -0.4802 -1.3468 -0.0075 0.6268 0.4951 -3.9414 -461.7014 -500.4422 -69.3659 -9.6672 0.0435 -0.1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.870526 0.000000 3.692501 3.692025 0.000000 2.366521 4.406089 2.346315 0.000000 4.406357 2.366575 2.346322 2.353154 0.000000 1.476840 5.579261 2.844135 1.438461 3.697727 0.000000 5.579569 1.476861 2.844107 3.697688 1.438448 4.931208 0.000000 3.322274 3.321984 1.264921 1.403702 1.403718 2.473257 2.473236 0.000000 1.463408 7.183565 4.674603 3.678059 5.775495 2.431063 6.889153 4.575676 0.000000 7.183199 1.463404 4.673594 5.775008 3.678057 6.888465 2.431061 4.575103 8.425041 0.000000 2.115334 6.485468 3.741571 2.106437 4.416294 1.112131 5.728009 3.305899 2.696403 7.823776 0.000000 2.139079 5.664604 2.367047 2.064009 3.910163 1.107440 4.933441 2.524786 2.696675 6.837539 1.821319 0.000000 5.665255 2.139068 2.367175 3.910232 2.064022 4.933581 1.107441 2.524883 6.838712 2.696240 5.772996 4.687108 0.000000 6.485730 2.115348 3.741791 4.416360 2.106382 5.728135 1.112123 3.306018 7.824390 2.696806 6.402889 5.773128 1.821320 0.000000 2.699326 4.531565 3.248343 1.021002 2.520526 2.112249 3.948440 2.108799 4.079319 5.971166 2.479415 2.979643 4.410938 4.538380 0.000000 4.531705 2.699662 3.248345 2.520499 1.021004 3.948458 2.112263 2.108799 5.971374 4.079762 4.538369 4.410867 2.979657 2.479200 2.256775 0.000000 2.142639 7.966572 5.307200 4.054029 6.327412 2.723627 7.541551 5.131506 1.112161 9.258972 2.513033 3.083579 7.517898 8.398346 4.360097 6.453293 0.000000 2.060443 7.539062 5.428539 4.425550 6.377202 3.354196 7.445157 5.284751 1.100865 8.757001 3.672057 3.688381 7.456559 8.417101 4.693967 6.500277 1.804098 0.000000 2.136651 7.281118 4.449289 4.017662 5.963591 2.723608 6.936776 4.655010 1.110434 8.411866 3.116441 2.515740 6.709504 7.909521 4.637257 6.334968 1.807058 1.804052 0.000000 7.280250 2.136636 4.447806 5.962612 4.017396 6.935508 2.723643 4.654021 8.411431 1.110434 7.908252 6.707726 2.515310 3.117129 6.334289 4.637394 9.274542 8.784843 8.251921 0.000000 7.538638 2.060442 5.427540 6.376696 4.425586 7.444434 3.354203 5.284191 8.756922 1.100865 8.416519 7.455289 3.688110 3.672296 6.500051 4.694471 9.648418 8.958114 8.785161 1.804059 0.000000 7.966521 2.142641 5.306367 6.327307 4.054219 7.541234 2.723566 5.131195 9.259219 1.112162 8.398122 7.517091 3.082830 2.513439 6.453531 4.360809 10.028907 9.648716 9.275198 1.807063 1.804090 0.000000 3.1172101 0.4568348 0.4403504 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= 121 121 121 121 121 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3265 LenP2D= 11172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -531.999027668073 -531.906127676745 0.092899991328 -532.154666543062 -0.248538866318 -532.190817414112 -0.036150871050 -532.218260504400 -0.027443090288 -532.220436336263 -0.002175831863 -532.220556310455 -0.000119974193 -532.220568292318 -0.000011981863 -532.220600759209 -0.000032466891 -532.220600488696 0.000000270513 -532.220600916345 -0.000000427649 -532.220600946798 -0.000000030454 -532.220600954178 -0.000000007380 -532.220600954214 -0.000000000035 -532.220600954210 0.000000000004 -532.220600954 15 5.304984863926e+02 -2.352901147571e+03 7.374356148234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082464. IVT= 68442 IEndB= 68442 NGot= 13421772800 MDV= 13391669234 LenX= 13391669234 LenY= 13391653417 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51075102e-02 1.52588420e+00 -6.71814200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011110524 -0.017938244 -0.018609438 0.011026979 -0.017765031 -0.018888723 -0.000152336 -0.018676893 0.039978061 0.012688546 0.007445333 0.004315695 -0.012736504 0.007577957 0.003912293 -0.023415398 0.009845678 -0.003696092 0.023329476 0.009947368 -0.003595711 -0.000015302 0.011387220 -0.029948273 0.009967728 -0.008089238 0.001372354 -0.009928444 -0.008127666 0.001431431 0.009218350 0.009272464 -0.001306552 -0.002142942 0.000949157 0.009755485 0.001996488 0.000772649 0.009782089 -0.008991330 0.009380249 -0.001289222 0.002789013 -0.000246149 -0.004403636 -0.002753720 -0.000243749 -0.004357928 0.011073056 0.007347407 -0.000991285 -0.000475017 -0.004620873 -0.002763349 0.004857980 -0.000346780 0.011331180 -0.004391597 -0.000493516 0.011375541 0.000414219 -0.004536743 -0.002872267 -0.011248720 0.007159401 -0.000531653 0.039978061 0.011003056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.233818911931 -532.233849196779 -0.000030284848 -532.233848021823 0.000001174956 -532.233849644275 -0.000001622452 -532.233849656350 -0.000000012074 -532.233849682847 -0.000000026498 -532.233849683232 -0.000000000384 -532.233849683240 -0.000000000009 -532.233849683250 -0.000000000010 -532.233849683 9 5.298317984087e+02 -2.335561559328e+03 7.291967687612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080690. IVT= 68442 IEndB= 68442 NGot= 13421772800 MDV= 13391669234 LenX= 13391669234 LenY= 13391653417 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= 7750 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 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 -18.758682 -18.758668 -18.726903 -14.025510 -14.025508 -10.027242 -9.974898 -9.974889 -9.934005 -9.933993 -0.961181 -0.932881 -0.927600 -0.850846 -0.827811 -0.668712 -0.631943 -0.595529 -0.573296 -0.544425 -0.523873 -0.464616 -0.437731 -0.431950 -0.426703 -0.410877 -0.402205 -0.370901 -0.365675 -0.358678 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2.279100 2.076736 1.667703 1.686653 1.676151 1.666323 1.655218 1.400379 1.422875 1.521270 1.535213 1.522333 1.243371 1.198497 1.315513 1.298033 1.787541 1.377836 1.180970 1.916386 2.127746 2.122066 1.992426 2.126063 2.203069 2.188760 2.250653 2.280917 1.292484 1.695181 1.742746 1.399034 1.499922 1.430994 1.785953 1.689264 1.726056 1.526969 1.203004 1.517402 1.473898 1.134402 1.123535 1.675677 1.680489 1.612060 1.249958 1.466724 1.715953 1.067017 1.856562 1.964046 1.463385 1.932567 1.462356 1.434498 2.072038 2.104004 1.947306 1.900761 2.885878 1.667981 2.148219 2.870403 2.795387 1.960264 2.295769 2.639968 2.203153 2.239015 2.742056 2.569581 2.695467 2.872148 2.637638 2.892813 2.753681 2.948431 2.772293 2.875542 2.849532 2.729320 2.971132 2.768863 2.717184 2.528900 2.641653 2.764340 2.671849 2.652574 2.591074 2.586256 2.558565 2.866026 2.596524 2.630338 3.747675 3.912848 5.104742 5.099589 5.081879 57.394011 57.389064 57.386721 57.395917 57.396110 80.073579 80.076439 105.848257 105.847828 105.847494 5.298317984087D+02 PT802.600S 2017-04-17T05:45:50.000+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 O O O N N C C C C C H H H H H H H H H H H H -0.229291 -0.229582 -0.259377 -0.407107 -0.407361 -0.247639 -0.248117 0.319093 -0.511186 -0.511142 0.191602 0.235700 0.234355 0.192643 0.292844 0.292949 0.194989 0.241134 0.209487 0.210301 0.240823 0.194883 0.00000 -10.02724 -9.97490 -9.97489 -9.93401 -9.93399 -0.96118 -0.93288 -0.92760 -0.85085 -0.82781 -0.66871 -0.63194 -0.59553 -0.57330 -0.54442 -0.52387 -0.46462 -0.43773 -0.43195 -0.42670 -0.41088 -0.40221 -0.37090 -0.36568 -0.35868 -0.35754 -0.35196 -0.33767 -0.27173 -0.26971 -0.22527 -0.22228 -0.21417 -0.20234 -0.19976 -0.00137 0.03774 0.06179 0.06519 0.09042 0.09726 0.10245 0.11439 0.11862 0.12419 0.15843 0.15978 0.16368 0.17621 0.17899 0.18031 0.18726 0.21063 0.22856 0.22881 0.23634 0.23947 0.24553 0.27584 0.28201 0.28997 0.29849 0.31646 0.33242 0.33377 0.33849 0.34044 0.36069 0.39181 0.40370 0.45883 0.49401 0.53146 0.55222 0.58266 0.58366 0.63434 0.64136 0.71087 0.72440 0.76312 0.80715 0.80843 0.82671 0.84255 0.84941 0.88898 0.91401 0.91837 0.92118 0.93235 0.93283 0.99340 1.00162 1.00310 1.01435 1.05656 1.07024 1.07271 1.12579 1.13591 1.16230 1.21422 1.22686 1.34613 1.36889 1.66388 1.70687 1.71367 22.36560 22.46807 22.48856 22.53727 22.54437 31.45960 31.47689 41.52035 41.52060 41.54768 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 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 -18.75868 -18.75867 -18.72690 -14.02551 -14.02551 -10.02724 -9.97490 -9.97489 -9.93401 -9.93399 -0.96118 -0.93288 -0.92760 -0.85085 -0.82781 -0.66871 -0.63194 -0.59553 -0.57330 -0.54442 -0.52387 -0.46462 -0.43773 -0.43195 -0.42670 -0.41088 -0.40221 -0.37090 -0.36568 -0.35868 -0.35754 -0.35196 -0.33767 -0.27173 -0.26971 -0.22527 -0.22228 -0.21417 -0.20234 -0.19976 -0.00137 0.03774 0.06179 0.06519 0.09042 0.09726 0.10245 0.11439 0.11862 0.12419 0.15843 0.15978 0.16368 0.17621 0.17899 0.18031 0.18726 0.21063 0.22856 0.22881 0.23634 0.23947 0.24553 0.27584 0.28201 0.28997 0.29849 0.31646 0.33242 0.33377 0.33849 0.34044 0.36069 0.39181 0.40370 0.45883 0.49401 0.53146 0.55222 0.58266 0.58366 0.63434 0.64136 0.71087 0.72440 0.76312 0.80715 0.80843 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S 1.13245 0.85932 0.95100 0.90112 1.07498 1.09945 1.22295 0.28813 0.30154 0.44083 1.13245 0.85932 0.95100 0.90112 1.07633 1.09852 1.22252 0.28911 0.30067 0.44072 1.13251 0.85923 0.97169 0.85269 1.29122 1.07434 1.02105 0.46294 0.38990 0.24429 1.15910 0.83127 0.82239 0.68175 0.94642 1.19364 0.98987 0.10583 0.48118 0.18479 1.15910 0.83127 0.82240 0.68175 0.94641 1.19358 0.98992 0.10581 0.48112 0.18487 1.17443 0.81429 0.75039 0.61288 0.82774 0.80155 0.93759 0.07374 0.08303 0.16750 1.17443 0.81429 0.75039 0.61288 0.82836 0.80105 0.93747 0.07423 0.08268 0.16742 1.17452 0.81448 0.79673 0.10943 0.85050 0.77381 0.85739 0.08791 0.13679 0.06702 1.17437 0.81439 0.74759 0.66272 0.76653 0.93374 0.93019 0.08821 0.18992 0.19373 1.17437 0.81439 0.74759 0.66272 0.76738 0.93336 0.92971 0.08869 0.18970 0.19347 0.51525 0.28534 0.50759 0.24447 0.50759 0.24450 0.51525 0.28531 0.49619 0.20126 0.49619 0.20126 0.51228 0.29041 0.51366 0.24869 0.51183 0.27623 0.51183 0.27622 0.51366 0.24870 0.51228 0.29042 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 O O O N N C C C C C H H H H H H H H H H H H -0.271781 -0.271769 -0.299849 -0.396251 -0.396243 -0.243146 -0.243199 0.331415 -0.501379 -0.501376 0.199409 0.247944 0.247914 0.199433 0.302553 0.302551 0.197306 0.237642 0.211942 0.211953 0.237635 0.197299 0.00000 -1.47930947e-03 8.82088664e-01 -6.53826494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0038 2.2420 -1.6619 2.7908 -38.9630 -59.0194 -62.8951 0.0220 -0.0298 -5.2061 14.6629 -5.3936 -9.2693 0.0220 -0.0298 -5.2061 -0.1312 -19.6430 -9.2889 -0.1618 -13.8510 19.5149 -0.2102 1.0892 -4.0933 0.0393 -2349.4559 -328.4386 -204.4779 -1.2822 1.2112 -1.2832 -4.5382 1.7755 -21.4212 -463.1541 -514.4057 -79.6671 -9.8014 0.4817 -0.5169 0 -532.2338497 4.24E-9 4.154E-5 10.9014756,-4.0099754,-6.8915002,0.0163543,-0.0221687,-3.87059 C01 [X(C5H12N2O3)] -0.0014793 0.8820887 -0.6538265 @ -0.000004166 -0.000092775 -0.000054824 0.000006779 -0.000088539 -0.000051913 0.000000033 0.000032890 -0.000083762 0.000005445 -0.000025045 -0.000002556 0.000002100 -0.000027738 -0.000002057 -0.000035121 0.000155008 0.000073174 0.000031739 0.000151940 0.000070479 -0.000003879 -0.000017671 0.000067353 0.000052631 0.000019146 0.000047548 -0.000055117 0.000019330 0.000045639 -0.000013458 -0.000034444 -0.000025348 0.000003022 -0.000012980 -0.000016974 -0.000001861 -0.000013578 -0.000016938 0.000011826 -0.000033844 -0.000023391 -0.000000539 0.000005194 -0.000000978 0.000000162 0.000003672 -0.000001210 -0.000014425 -0.000015708 -0.000006568 0.000005927 -0.000001482 0.000009266 -0.000007435 -0.000002829 -0.000015138 0.000006969 -0.000002900 -0.000015288 -0.000005781 -0.000002156 0.000009995 0.000015151 -0.000015490 -0.000006511 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000008832 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30179.inp" -scrdir="/scratch/" chk=000008832-Freq.chk nprocshared=24 mem=100GB #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 000008832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000202 0.000055 0.064814 0.025605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.019789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.2991242713 124 288 124 40 40 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 22 22 22 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 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.870526 0.000000 3.692501 3.692025 0.000000 2.366521 4.406089 2.346315 0.000000 4.406357 2.366574 2.346322 2.353154 0.000000 1.476840 5.579260 2.844135 1.438460 3.697727 0.000000 5.579569 1.476861 2.844107 3.697688 1.438448 4.931208 0.000000 3.322274 3.321983 1.264921 1.403702 1.403718 2.473257 2.473236 0.000000 1.463408 7.183565 4.674603 3.678060 5.775495 2.431063 6.889153 4.575676 0.000000 7.183200 1.463405 4.673594 5.775008 3.678057 6.888465 2.431061 4.575103 8.425041 0.000000 2.115334 6.485468 3.741572 2.106437 4.416294 1.112131 5.728009 3.305899 2.696403 7.823776 0.000000 2.139080 5.664604 2.367047 2.064009 3.910164 1.107441 4.933442 2.524787 2.696676 6.837539 1.821320 0.000000 5.665255 2.139067 2.367175 3.910232 2.064022 4.933581 1.107440 2.524882 6.838713 2.696239 5.772996 4.687109 0.000000 6.485730 2.115347 3.741791 4.416360 2.106381 5.728134 1.112123 3.306017 7.824390 2.696806 6.402889 5.773128 1.821320 0.000000 2.699326 4.531565 3.248343 1.021002 2.520526 2.112248 3.948440 2.108799 4.079320 5.971166 2.479415 2.979643 4.410938 4.538379 0.000000 4.531705 2.699661 3.248345 2.520499 1.021003 3.948457 2.112263 2.108798 5.971374 4.079762 4.538369 4.410867 2.979657 2.479200 2.256774 0.000000 2.142638 7.966572 5.307200 4.054028 6.327412 2.723627 7.541551 5.131506 1.112161 9.258972 2.513033 3.083579 7.517897 8.398345 4.360096 6.453293 0.000000 2.060443 7.539062 5.428539 4.425550 6.377201 3.354196 7.445157 5.284751 1.100864 8.757001 3.672057 3.688381 7.456559 8.417100 4.693967 6.500277 1.804098 0.000000 2.136651 7.281118 4.449288 4.017662 5.963591 2.723608 6.936776 4.655010 1.110434 8.411866 3.116441 2.515739 6.709504 7.909521 4.637257 6.334967 1.807058 1.804051 0.000000 7.280250 2.136636 4.447805 5.962612 4.017396 6.935508 2.723642 4.654021 8.411431 1.110434 7.908252 6.707726 2.515309 3.117128 6.334288 4.637394 9.274541 8.784842 8.251921 0.000000 7.538638 2.060442 5.427540 6.376696 4.425586 7.444434 3.354204 5.284190 8.756923 1.100865 8.416519 7.455289 3.688109 3.672296 6.500050 4.694471 9.648418 8.958113 8.785162 1.804060 0.000000 7.966521 2.142641 5.306368 6.327308 4.054219 7.541234 2.723567 5.131195 9.259219 1.112162 8.398122 7.517092 3.082830 2.513439 6.453531 4.360809 10.028906 9.648715 9.275198 1.807063 1.804090 0.000000 C5H12N2O3 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 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1/rA:22OOO1NNCCC3CCHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s3s4s5;s1;s2;s6;s6;s7;s7;s4;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1172099 0.4568348 0.4403503 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= 3570 NPrTT= 18012 LenC2= 3265 LenP2D= 11172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 121 121 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.023243367431 -531.903609283634 0.119634083797 -532.164800374801 -0.261191091167 -532.198755911840 -0.033955537039 -532.229451924356 -0.030696012516 -532.233600781711 -0.004148857355 -532.233825556586 -0.000224774875 -532.233841213949 -0.000015657363 -532.233840932187 0.000000281761 -532.233840187231 0.000000744956 -532.233841233784 -0.000001046553 -532.233841244262 -0.000000010478 -532.233841255337 -0.000000011075 -532.233841255422 -0.000000000085 -532.233841255447 -0.000000000025 -532.233841255444 0.000000000003 -532.233841255 16 5.298318916669e+02 -2.335561825179e+03 7.291969679851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080898. IVT= 68650 IEndB= 68650 NGot= 13421772800 MDV= 13391669026 LenX= 13391669026 LenY= 13391653209 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 13421772452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31070454. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 1.01D+02 5.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 4.14D+01 1.70D+00. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 1.45D-01 4.79D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 5.63D-05 1.21D-03. 34 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 1.76D-09 5.08D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 1.60D-13 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.494 -0.001 65.647 0.002 3.071 69.938 144.121 0.000 98.609 0.006 8.404 133.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT297.700S 2017-04-17T05:46:14.000+02:00 -18.75868 -18.75867 -18.72689 -14.02550 -14.02550 -10.02723 -9.97489 -9.97488 -9.93401 -9.93400 -0.96118 -0.93288 -0.92760 -0.85084 -0.82781 -0.66871 -0.63194 -0.59553 -0.57329 -0.54442 -0.52387 -0.46461 -0.43773 -0.43195 -0.42670 -0.41088 -0.40221 -0.37090 -0.36568 -0.35867 -0.35755 -0.35196 -0.33766 -0.27173 -0.26971 -0.22527 -0.22227 -0.21417 -0.20234 -0.19976 -0.00136 0.03775 0.06179 0.06519 0.09043 0.09727 0.10245 0.11438 0.11862 0.12419 0.15844 0.15978 0.16368 0.17622 0.17898 0.18031 0.18726 0.21063 0.22857 0.22881 0.23636 0.23946 0.24553 0.27584 0.28203 0.28997 0.29848 0.31648 0.33243 0.33378 0.33849 0.34043 0.36079 0.39180 0.40376 0.45883 0.49403 0.53147 0.55223 0.58269 0.58368 0.63436 0.64137 0.71089 0.72441 0.76314 0.80715 0.80843 0.82673 0.84255 0.84941 0.88899 0.91403 0.91839 0.92119 0.93236 0.93282 0.99341 1.00162 1.00310 1.01435 1.05655 1.07024 1.07271 1.12579 1.13591 1.16229 1.21422 1.22687 1.34616 1.36886 1.66391 1.70687 1.71367 22.36561 22.46808 22.48856 22.53728 22.54437 31.45962 31.47690 41.52034 41.52060 41.54769 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 O O O N N C C C C C H H H H H H H H H H H H -0.271791 -0.271782 -0.299851 -0.396291 -0.396286 -0.243036 -0.243084 0.331488 -0.501449 -0.501447 0.199370 0.247917 0.247886 0.199393 0.302542 0.302539 0.197324 0.237655 0.211963 0.211975 0.237649 0.197317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.271791 -0.271782 -0.299851 -0.093749 -0.093746 0.204250 0.204195 0.331488 0.145493 0.145494 0.00000 -4.15494197e-04 -8.17018279e-01 -7.33418569e-01 1.14494132e+02 -5.16730955e-04 6.56469079e+01 1.64179363e-03 3.07133103e+00 6.99378507e+01 0.0001 0.0010 0.0011 2.9421 10.8176 14.8120 34.8392 49.6877 60.3933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5778 49.6872 60.2987 71.8085 109.4734 109.7095 199.2439 211.3351 247.2689 270.5246 283.1490 323.6846 330.8745 399.7396 513.7932 565.9083 617.8765 666.2881 719.5486 859.9406 871.6608 906.1221 1021.9561 1031.2434 1057.4861 1089.2037 1101.7302 1117.4143 1120.2323 1147.3644 1157.2183 1229.8798 1231.0355 1244.5461 1244.5886 1381.1579 1386.5969 1435.4914 1436.7177 1458.2586 1458.3898 1460.9542 1463.3376 1476.3401 1478.5499 1486.8229 1509.5481 1658.2206 2924.2143 2924.4381 2938.9047 2940.2302 2999.9556 3000.1343 3029.3589 3029.9210 3107.5288 3107.6010 3550.5673 3557.6798 3.5968 2.9517 4.3900 2.7402 3.4653 2.9704 1.4897 1.2523 1.9990 1.9350 2.8820 3.8576 2.7798 1.8417 4.0297 1.4834 2.5406 3.9509 11.2562 4.8584 5.3627 3.0647 8.7959 8.9907 1.6421 1.6885 3.0017 1.3435 1.4122 1.4640 1.5332 1.2933 2.6782 1.4454 1.2977 1.1958 1.1924 1.1447 1.1561 1.0551 1.0515 1.1152 1.0764 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