Gaussian 09 GINC-KIMIK2021 CBGUSER 000227805 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.13409999999993 0 1 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29087.inp" -scrdir="/scratch/" chk=000227805.chk nprocshared=4 mem=7GB #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 000227805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 9 10 11 2 3 4 6 18 10 11 7 10 8 9 11 12 13 14 15 16 17 1.6938 1.4365 1.4416 1.7045 0.9683 1.3494 1.3677 1.4067 1.4116 1.4091 1.4829 1.3961 1.0882 1.1077 1.0978 1.1109 1.1055 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 1 1 7 6 6 8 7 7 11 7 7 7 13 13 14 5 5 6 5 5 8 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 18 11 7 10 10 8 9 9 11 12 12 13 14 15 14 15 15 6 16 16 8 17 17 105.3886 103.8507 100.6433 120.8729 111.9811 111.4494 115.9476 118.0459 121.7398 119.2219 119.0379 118.1578 121.1303 120.7106 119.2883 120.3255 120.3861 111.6322 113.7917 112.1209 106.7943 105.3323 106.6243 122.7418 116.3725 120.8857 122.7239 115.6081 121.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 3 3 4 4 11 11 10 10 1 1 10 10 1 1 7 7 6 6 9 9 6 6 6 8 8 8 7 7 12 12 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 6 6 6 6 6 6 10 10 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 18 18 18 7 10 7 10 7 10 6 16 8 17 8 9 8 9 5 16 5 16 11 12 11 12 13 14 15 13 14 15 5 17 5 17 101.4404 -26.5854 -142.025 -64.649 115.1072 46.8837 -133.3601 -174.2546 5.5017 0.2744 -179.7372 0.1786 -179.9244 -179.4997 0.9201 0.7436 -178.8366 179.4919 -0.496 -0.7452 179.2669 -0.3242 179.7985 179.2578 -0.6194 62.5511 -176.4823 -55.3699 -117.0184 3.9482 125.0606 -0.1476 179.9616 179.7295 -0.1612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 18017 LenC2= 3400 LenP2D= 11848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.14D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00183 0.01528 0.01651 0.01841 0.01984 0.02066 0.02085 0.02248 0.02324 0.03022 0.07300 0.07511 0.10085 0.10430 0.13455 0.15182 0.15688 0.15976 0.16002 0.16010 0.16045 0.16194 0.17166 0.21815 0.22171 0.22718 0.23663 0.25095 0.25611 0.26308 0.28336 0.32524 0.32867 0.33223 0.33850 0.33963 0.34248 0.35031 0.40867 0.43167 0.44573 0.46372 0.50580 0.53764 0.54848 0.71508 0.98275 RFO step: Lambda=-5.97813160D-08. 1 2 3 0.00113302 0.00000127 0.00000000 0.00000122 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.53078 3.06160 3.05568 3.57262 1.89235 2.57905 2.58271 2.67381 2.65765 2.68483 2.85515 2.66912 2.06874 2.08808 2.08134 2.08707 2.06871 2.06975 1.89000 1.90970 1.66384 2.08014 1.96492 1.90880 1.87518 2.04211 2.10826 2.01422 2.16038 1.98764 2.17016 2.12533 2.10150 2.08608 2.09560 1.92511 1.93254 1.93819 1.90205 1.86034 1.90388 2.11173 2.05486 2.11658 2.16301 2.01619 2.10399 1.11004 -1.18294 3.13313 -1.18508 1.98318 0.77569 -2.33925 3.13024 0.01531 -0.00224 -3.14093 0.00077 3.14066 -3.11243 0.04030 0.00019 -3.13027 3.11587 -0.02874 0.00183 3.14041 -0.00164 -3.13906 3.12914 -0.00828 1.02695 3.13379 -1.03150 -2.10266 0.00417 2.12207 0.00125 -3.13856 3.13864 -0.00116 0.00007 -0.00004 -0.00002 -0.00008 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00012 -0.00003 -0.00051 0.00002 -0.00005 0.00004 0.00002 0.00005 0.00000 0.00009 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00018 -0.00010 -0.00016 0.00001 0.00013 -0.00005 -0.00001 0.00011 0.00001 -0.00012 0.00005 0.00004 -0.00009 0.00004 0.00001 -0.00005 -0.00012 -0.00006 -0.00005 0.00005 0.00007 0.00012 0.00010 -0.00001 -0.00009 -0.00004 0.00003 0.00002 -0.00016 -0.00006 -0.00020 0.00066 0.00069 0.00057 0.00061 0.00048 0.00051 0.00006 0.00037 -0.00026 0.00001 -0.00018 0.00008 -0.00022 0.00004 0.00015 -0.00017 0.00018 -0.00014 0.00003 0.00013 -0.00023 -0.00012 0.00206 0.00200 0.00208 0.00234 0.00228 0.00236 0.00022 -0.00007 0.00011 -0.00017 0.00010 0.00002 -0.00002 -0.00009 0.00000 -0.00005 0.00003 -0.00005 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00026 0.00019 0.00000 0.00003 0.00015 -0.00012 -0.00015 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00077 -0.00075 -0.00067 0.00022 0.00020 -0.00003 -0.00005 0.00004 0.00002 -0.00041 -0.00025 0.00053 0.00005 0.00005 -0.00020 0.00007 -0.00019 0.00014 -0.00003 0.00013 -0.00004 0.00003 -0.00012 0.00028 0.00013 0.00076 0.00074 0.00076 0.00049 0.00047 0.00048 -0.00034 0.00016 -0.00019 0.00031 0.00044 -0.00010 -0.00004 -0.00060 0.00002 -0.00009 0.00007 -0.00003 0.00010 0.00002 0.00011 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00029 0.00037 -0.00011 -0.00013 0.00017 0.00001 -0.00019 -0.00002 0.00007 0.00004 -0.00011 0.00004 0.00009 -0.00013 0.00003 0.00001 -0.00003 -0.00017 -0.00006 0.00000 0.00006 0.00007 0.00011 0.00009 -0.00001 -0.00009 -0.00003 -0.00002 0.00004 -0.00093 -0.00081 -0.00087 0.00088 0.00089 0.00054 0.00056 0.00052 0.00054 -0.00035 0.00012 0.00027 0.00006 -0.00013 -0.00013 -0.00015 -0.00014 0.00029 -0.00020 0.00031 -0.00018 0.00005 0.00001 0.00005 0.00001 0.00282 0.00275 0.00284 0.00283 0.00275 0.00285 -0.00013 0.00009 -0.00008 0.00013 3.53122 3.06150 3.05564 3.57202 1.89236 2.57895 2.58277 2.67378 2.65775 2.68484 2.85526 2.66907 2.06874 2.08807 2.08132 2.08705 2.06873 2.06974 1.88971 1.91007 1.66374 2.08001 1.96509 1.90881 1.87498 2.04209 2.10833 2.01426 2.16027 1.98769 2.17024 2.12520 2.10152 2.08608 2.09557 1.92493 1.93248 1.93819 1.90211 1.86041 1.90399 2.11183 2.05485 2.11650 2.16298 2.01617 2.10403 1.10911 -1.18375 3.13226 -1.18420 1.98407 0.77623 -2.33869 3.13076 0.01585 -0.00259 -3.14080 0.00104 3.14072 -3.11256 0.04018 0.00004 -3.13041 3.11616 -0.02894 0.00214 3.14022 -0.00158 -3.13905 3.12919 -0.00827 1.02978 3.13654 -1.02866 -2.09984 0.00692 2.12492 0.00112 -3.13847 3.13856 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.004307 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.814735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 9 10 11 2 3 4 6 18 10 11 7 10 8 9 11 12 13 14 15 16 17 1.8684 1.6201 1.617 1.8906 1.0014 1.3648 1.3667 1.4149 1.4064 1.4208 1.5109 1.4124 1.0947 1.105 1.1014 1.1044 1.0947 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 10 1 1 7 6 6 8 7 7 11 7 7 7 13 13 14 5 5 6 5 5 8 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 18 11 7 10 10 8 9 9 11 12 12 13 14 15 14 15 15 6 16 16 8 17 17 108.2892 109.4176 95.3311 119.1833 112.5819 109.3662 107.4398 117.0044 120.7944 115.4062 123.7805 113.8836 124.3408 121.7725 120.4068 119.5235 120.0693 110.3005 110.7263 111.0501 108.9792 106.5894 109.0844 120.9935 117.7349 121.2714 123.9311 115.5192 120.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 2 3 3 4 4 11 11 10 10 1 1 10 10 1 1 7 7 6 6 9 9 6 6 6 8 8 8 7 7 12 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 2 2 2 6 6 6 6 6 6 10 10 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 18 18 18 7 10 7 10 7 10 6 16 8 17 8 9 8 9 5 16 5 16 11 12 11 12 13 14 15 13 14 15 5 17 5 63.6006 -67.7774 179.5153 -67.8998 113.6278 44.4435 -134.0289 179.3496 0.8772 -0.1286 -179.9618 0.0444 179.9465 -178.3289 2.3091 0.011 -179.351 178.526 -1.6467 0.1048 179.9321 -0.0938 -179.8548 179.2865 -0.4745 58.8401 179.5528 -59.1006 -120.4737 0.239 121.5856 0.0714 -179.8261 179.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.13409999999993 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.693832 0.000000 1.436540 2.494817 0.000000 1.441630 2.473155 2.503459 0.000000 3.964832 4.776725 4.918496 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 0.74092 1.22755 0.97507 1.00593 1.16865 0.36292 1.80108 1.80050 1.79784 0.20775 0.20712 0.20872 0.76822 0.75960 0.71916 0.46450 0.24189 0.40625 1.13232 0.85951 0.93603 0.93346 1.15873 1.23753 1.06729 0.42814 0.51590 0.36465 1.13254 0.85901 0.96120 1.01442 1.21724 1.11279 1.08214 0.43739 0.36145 0.33571 1.13253 0.85902 0.95906 1.01385 1.20118 0.99692 1.21722 0.43398 0.28300 0.45256 1.15979 0.83030 0.89500 0.73994 0.97304 1.12243 0.82365 -0.04285 0.19833 0.28467 1.17413 0.81379 0.74496 0.58845 0.85318 0.96452 0.89036 -0.06962 -0.02714 0.25582 1.17444 0.81393 0.77063 0.31431 0.93160 0.92503 0.71505 -0.16777 -0.17708 0.16057 1.17435 0.81402 0.75624 0.53242 0.91908 0.94712 0.76850 0.02665 0.14313 0.23760 1.17411 0.81431 0.71786 0.74977 0.94308 0.87469 0.95053 0.21248 0.14359 0.24185 1.17442 0.81403 0.76657 0.53801 0.88791 0.96337 0.73010 0.13464 0.17504 0.19071 1.17446 0.81413 0.77419 0.49689 0.96147 0.88675 0.72594 0.14213 0.12147 0.20733 0.51440 0.23107 0.49896 0.21522 0.51204 0.25774 0.49673 0.21681 0.50481 0.19852 0.51301 0.23276 0.47451 0.11854 -2.4214 -2.7696 1.7720 4.0834 -69.8646 -74.1606 -73.3992 5.6076 7.5424 -0.4101 2.6102 -1.6858 -0.9244 5.6076 7.5424 -0.4101 -50.8479 -1.1340 10.9755 -18.3832 -12.6453 29.4545 -3.8068 12.2392 0.7187 -0.8376 -1281.2442 -659.5251 -191.1573 33.5527 90.9307 33.1790 -2.0387 37.7174 -3.2466 -407.5542 -259.3646 -150.6938 -6.4805 4.8174 9.3642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.868409 0.000000 1.620128 2.831190 0.000000 1.616997 2.848587 2.791826 0.000000 4.099672 4.881697 5.203688 4.390088 0.000000 1.890550 2.778763 2.924269 2.866408 2.411888 0.000000 2.883598 3.318525 3.405507 4.176379 2.895866 1.414921 0.000000 4.158444 4.566088 4.755475 5.235429 2.453153 2.376625 1.420750 0.000000 3.257450 3.316133 3.206597 4.820779 4.406665 2.587790 1.510879 2.561609 0.000000 2.798836 3.752957 4.025292 3.040928 1.364772 1.406369 2.488512 2.775165 3.890587 0.000000 4.594982 5.175623 5.462271 5.280359 1.366711 2.709564 2.458630 1.412438 3.854188 2.329027 0.000000 5.056211 5.302561 5.460164 6.250322 3.428035 3.385641 2.179413 1.094730 2.775688 3.868851 2.177818 0.000000 3.165123 2.627501 3.257130 4.725879 4.897942 2.904319 2.159197 3.283962 1.104967 4.236094 4.483021 3.542213 0.000000 4.352644 4.301852 4.229702 5.899249 4.901124 3.480908 2.161871 2.654720 1.101399 4.650219 4.063320 2.408739 1.796005 0.000000 3.140907 3.571827 2.561968 4.712977 4.920353 2.917468 2.168234 3.298182 1.104431 4.255027 4.503499 3.553360 1.771320 1.796744 0.000000 2.890965 3.958835 4.235434 2.517061 2.109882 2.185094 3.476256 3.869877 4.772108 1.094716 3.317445 4.963432 5.002506 5.623798 5.021562 0.000000 5.688139 6.219675 6.531558 6.314897 2.087411 3.804467 3.453877 2.183394 4.742231 3.301866 1.095265 2.517658 5.398840 4.762411 5.420681 4.188556 0.000000 2.369647 1.001387 3.022950 3.075605 5.810873 3.680730 4.248174 5.539718 4.066011 4.617917 6.161533 6.251200 3.296217 5.041405 4.155674 4.679027 7.212697 0.000000 1.5788979 0.7640673 0.5989942 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= 130 130 130 130 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 18017 LenC2= 3371 LenP2D= 11615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -909.876774234213 -910.037903668675 -0.161129434462 -910.192414570872 -0.154510902197 -909.000029835072 1.192384735800 -910.227561169996 -1.227531334924 -910.312801007125 -0.085239837129 -910.351315323401 -0.038514316276 -910.354516425819 -0.003201102418 -910.354905679308 -0.000389253489 -910.354915746052 -0.000010066744 -910.354918319071 -0.000002573019 -910.354874955760 0.000043363311 -910.354874957658 -0.000000001898 -910.354875088419 -0.000000130761 -910.354875165945 -0.000000077526 -910.354875173525 -0.000000007580 -910.354875174318 -0.000000000793 -910.354875174394 -0.000000000075 -910.354875174385 0.000000000008 -910.354875174402 -0.000000000017 -910.354875174 20 9.087125321880e+02 -3.650886036367e+03 1.078066031733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52667058e-01 -1.08963314e+00 6.97172844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.059212198 -0.029253238 0.077855009 -0.013580613 -0.040648398 0.045160009 0.062803749 -0.117963694 -0.141639601 0.065929638 0.182169009 0.005278964 -0.009723989 0.005054715 0.000310600 -0.073404852 0.006514879 0.007692661 0.000074535 -0.009763786 -0.001677081 -0.000138608 -0.000966030 -0.000378542 0.012703194 -0.023136601 -0.002923771 0.010139954 0.011222142 -0.000617650 -0.005130923 0.010037989 0.000262392 -0.000973861 -0.003639457 0.000146017 0.000018532 0.002262038 -0.000621746 -0.005863276 0.000855829 0.000639386 -0.002231527 0.002000086 0.003065264 -0.002213993 -0.005785092 0.000072423 0.002268769 -0.000432433 0.000071947 0.018535471 0.011472044 0.007303719 0.182169009 0.042425914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.435245886372 -910.435263864069 -0.000017977697 -910.435262003111 0.000001860957 -910.435263991153 -0.000001988041 -910.435264042250 -0.000000051097 -910.435264050935 -0.000000008685 -910.435264056673 -0.000000005738 -910.435264056855 -0.000000000182 -910.435264056874 -0.000000000019 -910.435264056885 -0.000000000012 -910.435264057 10 9.070902102278e+02 -3.574626267768e+03 1.041385511680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.332064 -18.814366 -18.797020 -18.796098 -14.035609 -9.987412 -9.982149 -9.978705 -9.972648 -9.951686 -9.919107 -7.922462 -5.941985 -5.941156 -5.939682 -1.014493 -0.929865 -0.911397 -0.903814 -0.794542 -0.744318 -0.682573 -0.662066 -0.598839 -0.580709 -0.499245 -0.491323 -0.480729 -0.466451 -0.431481 -0.425448 -0.411290 -0.389924 -0.384270 -0.381015 -0.372759 -0.357407 -0.297524 -0.292429 -0.283730 -0.281413 -0.277466 -0.268587 -0.257644 -0.234758 -0.135232 -0.106135 -0.090681 -0.060003 -0.020972 -0.001514 0.038021 0.052342 0.087464 0.094804 0.112878 0.122596 0.133538 0.146520 0.156144 0.160572 0.214588 0.226645 0.237449 0.242306 0.254468 0.267353 0.291070 0.300866 0.306790 0.316008 0.327696 0.345522 0.354363 0.376918 0.383689 0.391433 0.410283 0.436411 0.442220 0.492307 0.506078 0.522202 0.537494 0.560453 0.573438 0.584874 0.600400 0.612528 0.627500 0.631570 0.666709 0.715649 0.722889 0.744420 0.764836 0.778277 0.792295 0.826515 0.849474 0.875326 0.891257 0.943957 0.947358 0.970985 1.004545 1.056612 1.090796 1.103195 1.133462 1.208363 1.265804 1.293906 1.303498 1.384096 1.430169 1.577870 5.001280 5.041525 5.081021 7.305041 22.268175 22.476740 22.558797 22.606956 22.616725 22.689822 31.477149 41.340969 41.395620 41.436265 191.536940 121.098330 29.119424 29.118112 29.118544 22.046391 15.951858 15.956185 15.954302 15.955538 15.954065 15.955144 18.408110 17.470858 17.476505 17.477291 2.584352 2.772195 2.864728 1.832004 1.748584 1.789055 1.783330 2.208291 1.664852 1.843005 1.752282 1.712079 1.804662 1.681689 1.336557 2.540469 1.022108 1.557733 1.653576 1.508740 1.330161 1.422133 2.117872 1.882258 1.795545 1.782237 1.770886 2.281006 2.456864 1.985193 3.288458 2.089321 1.645643 2.725128 2.893592 2.897102 1.508710 2.037061 1.267610 1.269214 1.416447 1.422788 1.252478 1.188804 0.888985 1.307143 1.287150 1.464123 0.923966 1.367675 1.394782 1.532401 2.053606 1.483023 2.283784 1.751912 1.500642 2.297174 1.473087 2.492233 1.662491 2.420623 2.386095 2.188352 2.208993 2.448677 2.453312 2.655031 2.590260 2.749841 2.735428 2.441336 2.405474 2.390763 2.089544 2.407292 2.425203 2.743611 2.530836 2.511808 2.512179 2.560680 2.715596 2.900875 2.877117 2.791300 2.664559 2.977845 2.871231 2.999776 2.869346 2.883146 3.031248 2.755869 2.615287 3.020692 3.332667 3.110806 3.721376 4.843157 3.672380 4.795232 13.810365 13.876717 13.874878 29.709901 57.408568 57.406959 57.406204 57.392650 57.395697 57.387123 80.069714 105.861058 105.855412 105.853007 495.332293 9.070902102278D+02 PT1312.900S Sun Jan 7 10:40:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C H H H H H H H 1.136312 -0.633556 -0.513888 -0.549320 0.015691 -0.188447 0.539298 -0.319100 -0.822284 -0.374811 -0.304751 0.254526 0.285818 0.230212 0.286457 0.296661 0.254235 0.406944 0.00000 -9.98741 -9.98215 -9.97871 -9.97265 -9.95169 -9.91911 -7.92246 -5.94198 -5.94116 -5.93968 -1.01449 -0.92987 -0.91140 -0.90381 -0.79454 -0.74432 -0.68257 -0.66207 -0.59884 -0.58071 -0.49925 -0.49132 -0.48073 -0.46645 -0.43148 -0.42545 -0.41129 -0.38992 -0.38427 -0.38101 -0.37276 -0.35741 -0.29752 -0.29243 -0.28373 -0.28141 -0.27747 -0.26859 -0.25764 -0.23476 -0.13523 -0.10613 -0.09068 -0.06000 -0.02097 -0.00151 0.03802 0.05234 0.08746 0.09480 0.11288 0.12260 0.13354 0.14652 0.15614 0.16057 0.21459 0.22664 0.23745 0.24231 0.25447 0.26735 0.29107 0.30087 0.30679 0.31601 0.32770 0.34552 0.35436 0.37692 0.38369 0.39143 0.41028 0.43641 0.44222 0.49231 0.50608 0.52220 0.53749 0.56045 0.57344 0.58487 0.60040 0.61253 0.62750 0.63157 0.66671 0.71565 0.72289 0.74442 0.76484 0.77828 0.79230 0.82651 0.84947 0.87533 0.89126 0.94396 0.94736 0.97098 1.00454 1.05661 1.09080 1.10320 1.13346 1.20836 1.26580 1.29391 1.30350 1.38410 1.43017 1.57787 5.00128 5.04152 5.08102 7.30504 22.26818 22.47674 22.55880 22.60696 22.61673 22.68982 31.47715 41.34097 41.39562 41.43627 191.53694 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33206 -18.81437 -18.79702 -18.79610 -14.03561 -9.98741 -9.98215 -9.97871 -9.97265 -9.95169 -9.91911 -7.92246 -5.94198 -5.94116 -5.93968 -1.01449 -0.92987 -0.91140 -0.90381 -0.79454 -0.74432 -0.68257 -0.66207 -0.59884 -0.58071 -0.49925 -0.49132 -0.48073 -0.46645 -0.43148 -0.42545 -0.41129 -0.38992 -0.38427 -0.38101 -0.37276 -0.35741 -0.29752 -0.29243 -0.28373 -0.28141 -0.27747 -0.26859 -0.25764 -0.23476 -0.13523 -0.10613 -0.09068 -0.06000 -0.02097 -0.00151 0.03802 0.05234 0.08746 0.09480 0.11288 0.12260 0.13354 0.14652 0.15614 0.16057 0.21459 0.22664 0.23745 0.24231 0.25447 0.26735 0.29107 0.30087 0.30679 0.31601 0.32770 0.34552 0.35436 0.37692 0.38369 0.39143 0.41028 0.43641 0.44222 0.49231 0.50608 0.52220 0.53749 0.56045 0.57344 0.58487 0.60040 0.61253 0.62750 0.63157 0.66671 0.71565 0.72289 0.74442 0.76484 0.77828 0.79230 0.82651 0.84947 0.87533 0.89126 0.94396 0.94736 0.97098 1.00454 1.05661 1.09080 1.10320 1.13346 1.20836 1.26580 1.29391 1.30350 1.38410 1.43017 1.57787 5.00128 5.04152 5.08102 7.30504 22.26818 22.47674 22.55880 22.60696 22.61673 22.68982 31.47715 41.34097 41.39562 41.43627 191.53694 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00002 -0.00004 0.00009 0.02270 -0.00417 0.00051 -0.00031 0.00343 -0.00691 -0.01006 0.01637 0.00712 -0.00970 -0.00079 -0.00682 -0.00556 -0.00374 0.00054 0.00019 0.00031 0.00020 -0.00151 -0.00098 0.00027 0.00219 0.00038 -0.00116 0.00038 -0.00014 0.00014 0.00010 0.00001 -0.00290 0.01638 0.00987 0.00276 0.00873 -0.00140 0.00038 -0.00377 0.00184 -0.00191 0.00139 -0.00016 -0.00052 -0.00098 0.00165 -0.00036 0.00210 -0.00142 -0.00148 0.00334 -0.00509 0.00003 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 0.74109 1.22729 0.97859 1.00441 1.16268 0.57403 1.79808 1.79632 1.79498 0.20921 0.20805 0.20990 0.71074 0.70183 0.66438 0.52075 0.28588 0.44179 1.13265 0.85921 0.96386 0.95949 1.05779 1.27272 1.00778 0.35510 0.54986 0.41286 1.13289 0.85886 0.98353 1.01586 1.18746 1.06505 1.00105 0.47678 0.40534 0.37330 1.13289 0.85884 0.98544 1.01376 1.21112 0.83881 1.20502 0.47996 0.28692 0.48103 1.15984 0.83025 0.89884 0.75254 0.96503 1.11181 0.82424 -0.03017 0.19628 0.28697 1.17445 0.81374 0.74833 0.66036 0.75624 0.95417 0.86408 -0.02570 -0.05485 0.26010 1.17448 0.81397 0.77006 0.34605 0.91956 0.91654 0.71794 -0.17682 -0.17567 0.17164 1.17440 0.81404 0.75726 0.54471 0.90832 0.94091 0.76520 0.02264 0.14618 0.24295 1.17415 0.81432 0.72163 0.73699 0.93853 0.85879 0.95212 0.21055 0.14228 0.23280 1.17443 0.81404 0.76949 0.53180 0.88100 0.96626 0.73594 0.12666 0.16427 0.19244 1.17446 0.81415 0.77393 0.49402 0.96216 0.87906 0.73110 0.13997 0.12080 0.21053 0.51179 0.24011 0.50065 0.22278 0.51037 0.26466 0.50021 0.22066 0.50679 0.18625 0.51383 0.23132 0.47326 0.14259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C H H H H H H H 0.969990 -0.571319 -0.500119 -0.493773 0.004363 -0.150912 0.522251 -0.316594 -0.782145 -0.356310 -0.300171 0.248104 0.276568 0.224972 0.279130 0.306962 0.254855 0.384148 0.00000 -9.60124398e-01 -1.45000822e+00 5.28611299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4404 -3.6856 1.3436 4.6200 -68.4643 -73.6788 -76.3378 3.0327 7.3747 -1.3188 4.3627 -0.8519 -3.5108 3.0327 7.3747 -1.3188 -48.2163 -11.9568 3.6176 -19.4471 -24.0478 31.3383 -10.3162 6.6326 2.1471 -4.4819 -1350.8034 -714.9293 -233.9598 -0.9970 109.0785 13.8071 2.1329 26.1433 -1.4520 -430.2827 -293.2237 -162.6067 -17.2267 9.3177 -3.3409 0 -910.4352641 3.917E-9 3.188E-5 3.2435549,-0.6333411,-2.6102138,2.2547085,5.4828858,-0.9804756 C01[X(C6H7N1O3S1)] -0.9601244 -1.4500082 0.5286113 @ -0.000077799 0.000055806 -0.000073542 0.000002028 -0.000075831 0.000057927 0.000001948 0.000020007 0.000047292 -0.000015674 -0.000017800 -0.000018631 0.000046046 0.000024510 0.000024436 0.000088416 -0.000019067 0.000015432 0.000025728 0.000057662 -0.000001601 -0.000012813 0.000008230 0.000007479 0.000014606 -0.000051656 0.000003261 -0.000060910 0.000013208 -0.000034694 -0.000011818 -0.000048762 -0.000007112 -0.000001265 0.000000216 0.000000719 -0.000006284 0.000004442 -0.000009959 -0.000002114 0.000008948 -0.000010410 -0.000001586 0.000010079 -0.000006304 0.000003354 0.000001582 0.000016182 0.000001440 0.000002789 0.000004110 0.000006696 0.000005637 -0.000014586 166.13409999999993 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227805 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.13409999999993 0 1 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29828.inp" -scrdir="/scratch/" chk=000227805-Freq.chk nprocshared=4 mem=7GB #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 000227805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000114 0.000035 0.020287 0.004944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.344459e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.7152940307 132 304 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.868410 0.000000 1.620128 2.831189 0.000000 1.616997 2.848587 2.791825 0.000000 4.099673 4.881698 5.203688 4.390089 0.000000 1.890550 2.778763 2.924268 2.866408 2.411888 0.000000 2.883598 3.318525 3.405507 4.176379 2.895866 1.414921 0.000000 4.158444 4.566088 4.755475 5.235429 2.453152 2.376626 1.420750 0.000000 3.257450 3.316133 3.206597 4.820780 4.406666 2.587791 1.510880 2.561610 0.000000 2.798835 3.752958 4.025291 3.040929 1.364773 1.406368 2.488512 2.775165 3.890587 0.000000 4.594981 5.175623 5.462270 5.280359 1.366711 2.709564 2.458629 1.412437 3.854188 2.329028 0.000000 5.056211 5.302561 5.460163 6.250322 3.428034 3.385641 2.179413 1.094729 2.775688 3.868851 2.177818 0.000000 3.165122 2.627501 3.257130 4.725879 4.897942 2.904320 2.159197 3.283962 1.104967 4.236094 4.483021 3.542213 0.000000 4.352643 4.301852 4.229702 5.899248 4.901123 3.480908 2.161870 2.654721 1.101398 4.650219 4.063320 2.408738 1.796005 0.000000 3.140906 3.571827 2.561967 4.712977 4.920353 2.917468 2.168235 3.298182 1.104431 4.255027 4.503499 3.553360 1.771319 1.796744 0.000000 2.890964 3.958835 4.235434 2.517061 2.109883 2.185093 3.476256 3.869877 4.772108 1.094715 3.317445 4.963432 5.002505 5.623797 5.021562 0.000000 5.688139 6.219675 6.531557 6.314897 2.087410 3.804467 3.453876 2.183393 4.742231 3.301866 1.095265 2.517658 5.398840 4.762410 5.420681 4.188555 0.000000 2.369647 1.001387 3.022949 3.075604 5.810873 3.680729 4.248174 5.539718 4.066010 4.617917 6.161533 6.251199 3.296217 5.041405 4.155673 4.679026 7.212697 0.000000 C6H7NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:9,8,11,10,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1N2C3C3C3CC3C3HHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s7;s5s6;s5s8;s8;s9;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 1.5788980 0.7640673 0.5989942 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= 18017 LenC2= 3371 LenP2D= 11615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -909.899577180735 -909.571549338921 0.328027841814 -909.807878225888 -0.236328886967 -909.497184503488 0.310693722400 -910.428153109765 -0.930968606277 -910.414565166228 0.013587943537 -910.425105079549 -0.010539913322 -910.434937533647 -0.009832454097 -910.435257022809 -0.000319489163 -910.435282980710 -0.000025957901 -910.435291432749 -0.000008452039 -910.435267689994 0.000023742756 -910.435265826961 0.000001863033 -910.435267958399 -0.000002131438 -910.435267966243 -0.000000007844 -910.435268023344 -0.000000057100 -910.435268029242 -0.000000005899 -910.435268031625 -0.000000002383 -910.435268031857 -0.000000000232 -910.435268031868 -0.000000000011 -910.435268031868 0.000000000000 -910.435268032 21 9.070902197306e+02 -3.574626348980e+03 1.041385567186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 3.16D+02 7.74D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 2.63D+02 3.22D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 9.35D-01 1.43D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 1.44D-03 5.20D-03. 45 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.60D-07 5.33D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 1.91D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 2.83D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 271 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.826 -2.978 111.523 0.793 -0.375 65.028 270.235 -12.422 288.673 16.886 -9.331 156.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534.700S Sun Jan 7 10:42:51 2018 -88.33206 -18.81436 -18.79702 -18.79610 -14.03561 -9.98741 -9.98215 -9.97870 -9.97265 -9.95169 -9.91911 -7.92246 -5.94198 -5.94115 -5.93968 -1.01449 -0.92986 -0.91140 -0.90382 -0.79454 -0.74432 -0.68257 -0.66207 -0.59884 -0.58071 -0.49925 -0.49132 -0.48073 -0.46645 -0.43148 -0.42545 -0.41129 -0.38992 -0.38427 -0.38102 -0.37276 -0.35741 -0.29752 -0.29243 -0.28373 -0.28141 -0.27747 -0.26859 -0.25764 -0.23476 -0.13523 -0.10613 -0.09068 -0.06000 -0.02097 -0.00151 0.03802 0.05234 0.08746 0.09480 0.11288 0.12259 0.13354 0.14652 0.15614 0.16057 0.21458 0.22664 0.23745 0.24231 0.25447 0.26735 0.29106 0.30087 0.30679 0.31601 0.32769 0.34553 0.35435 0.37692 0.38368 0.39143 0.41028 0.43641 0.44222 0.49231 0.50609 0.52220 0.53750 0.56045 0.57344 0.58488 0.60040 0.61253 0.62750 0.63158 0.66671 0.71565 0.72290 0.74442 0.76484 0.77828 0.79230 0.82652 0.84948 0.87533 0.89126 0.94396 0.94736 0.97098 1.00454 1.05661 1.09081 1.10319 1.13346 1.20837 1.26580 1.29391 1.30350 1.38410 1.43016 1.57788 5.00127 5.04153 5.08103 7.30505 22.26817 22.47674 22.55880 22.60696 22.61673 22.68982 31.47715 41.34097 41.39562 41.43627 191.53694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C H H H H H H H 0.970087 -0.571334 -0.500137 -0.493776 0.004344 -0.150996 0.522316 -0.316650 -0.782219 -0.356276 -0.300163 0.248116 0.276587 0.224979 0.279145 0.306971 0.254857 0.384147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O N C C C C C C 0.970087 -0.187186 -0.500137 -0.493776 0.004344 -0.150996 0.522316 -0.068534 -0.001508 -0.049304 -0.045305 0.00000 1.00837334e+00 1.42467847e+00 5.07273598e-01 1.37825578e+02 -2.97773779e+00 1.11522976e+02 7.92730193e-01 -3.74868258e-01 6.50282774e+01 -7.4584 -5.3192 -0.0011 -0.0009 0.0012 4.0572 55.0038 100.0872 111.3969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.9700 100.0358 111.2374 151.9994 181.1478 183.4348 227.3189 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