Gaussian 09 GINC-KIMIK2074 CBGUSER 000280788 EM64L-G09RevD.01 24-Mar-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 206.1332999999999 0 1 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4562.inp" -scrdir="/scratch/" chk=000280788.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280788 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 15 15 15 16 11 14 14 16 14 15 16 6 7 8 17 9 10 18 19 20 21 22 23 11 24 12 25 13 13 26 27 28 29 30 31 1.4087 1.3933 1.2036 1.2073 1.4128 1.488 1.4372 1.5182 1.5332 1.5331 1.1216 1.4052 1.4031 1.0966 1.0955 1.0959 1.096 1.0953 1.097 1.3907 1.0929 1.3999 1.0883 1.4033 1.3946 1.0905 1.0856 1.1075 1.1034 1.1033 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 1 1 2 4 4 4 28 28 29 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 9 13 13 13 26 26 12 27 27 2 4 4 28 29 30 29 30 30 4 31 31 122.7303 116.2357 123.7186 120.0457 110.3317 110.2929 108.9149 111.5007 107.8441 107.8575 120.4955 119.8029 119.7016 111.8849 111.111 111.3543 107.2407 107.3017 107.7243 111.3504 111.1522 111.898 107.7397 107.2086 107.2648 118.1026 120.3808 121.5153 120.6375 120.0088 119.3536 125.2492 111.2807 123.4564 120.7111 119.7679 119.521 117.3906 120.6656 121.9438 125.8389 107.1579 127.0032 109.5174 110.7127 110.6973 108.6542 108.6426 108.5623 119.2684 126.631 114.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 11 11 15 15 16 16 14 14 14 16 16 16 14 14 15 15 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 1 1 9 9 10 10 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 13 2 4 1 2 1 2 28 29 30 28 29 30 3 31 3 31 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 1 13 1 13 13 26 13 26 12 27 12 27 11 27 11 27 9.879 -171.4307 0.1245 -179.9388 -179.7141 0.2216 0.2165 -179.8478 179.2376 59.4468 -60.9957 -0.6957 -120.4865 119.0711 -179.8841 0.1389 0.044 -179.9331 61.8175 -118.1933 -61.8068 118.1825 -179.9914 -0.0022 -64.4351 175.7319 55.6428 58.4864 -61.3465 178.5643 176.719 56.8861 -63.2031 -56.0892 -176.2231 63.8762 -179.0329 60.8332 -59.0675 62.7426 -57.3913 -177.292 179.8831 0.2953 -0.1062 -179.6939 -179.874 0.0687 0.1153 -179.942 178.5047 -0.0325 -1.9125 179.5503 0.0162 179.9388 -179.9269 -0.0043 -178.5586 1.3937 0.1594 -179.8883 -0.1483 179.9001 179.9289 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7150 LenP2D= 23555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.70D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00246 0.00292 0.00330 0.00535 0.01029 0.01206 0.01454 0.01516 0.01783 0.02021 0.02045 0.02069 0.02087 0.02119 0.02124 0.02132 0.02163 0.03810 0.04862 0.05466 0.05473 0.05553 0.05559 0.05702 0.06646 0.07267 0.07437 0.08156 0.13425 0.15439 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16017 0.16030 0.16063 0.16232 0.16803 0.18331 0.21166 0.21995 0.23472 0.24026 0.24506 0.24988 0.25009 0.25301 0.26452 0.29109 0.29191 0.30509 0.30871 0.31551 0.32801 0.33040 0.33312 0.33366 0.33573 0.34032 0.34099 0.34133 0.34172 0.34196 0.34340 0.34708 0.34837 0.35051 0.35374 0.37704 0.39579 0.41565 0.42362 0.42515 0.45136 0.45922 0.46413 0.48520 0.50977 0.59060 0.86707 1.02236 RFO step: Lambda=-2.96515606D-08. 1 2 0.00087904 0.00000076 0.00000076 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.71701 2.63973 2.36273 2.37048 2.66995 2.80026 2.67823 2.89427 2.93329 2.93308 2.09523 2.68558 2.67558 2.08946 2.08959 2.08794 2.08794 2.08955 2.08937 2.66301 2.06122 2.67322 2.07164 2.66834 2.66149 2.06962 2.06686 2.07907 2.08229 2.08221 2.08488 2.17691 2.03625 2.16109 2.08584 1.94675 1.94823 1.87328 1.93486 1.87869 1.87825 2.09467 2.10755 2.08097 1.93870 1.92752 1.94193 1.88091 1.88208 1.89063 1.94180 1.92694 1.93971 1.89040 1.88237 1.88052 2.07774 2.10880 2.09664 2.10783 2.08416 2.09119 2.18667 1.96515 2.13134 2.10023 2.09721 2.08575 2.06826 2.08856 2.12636 2.21537 1.92091 2.14690 1.87016 1.92418 1.92394 1.92432 1.92466 1.89675 2.14443 2.16592 1.97283 -0.04706 3.10216 -0.00677 3.13493 3.13981 -0.00168 -0.00135 3.14035 -3.13997 1.04879 -1.04527 0.00121 -2.09322 2.09591 -3.14131 0.00015 0.00073 -3.14100 1.09296 -2.04833 -1.08225 2.05965 -3.13638 0.00551 -1.10334 3.09390 0.99363 1.07933 -1.00662 -3.10688 3.12926 1.04331 -1.05695 -0.99312 -3.09262 1.10482 3.10823 1.00873 -1.07701 1.05802 -1.04148 -3.12722 -3.14155 -0.00394 -0.00025 3.13735 3.14105 -0.00069 -0.00024 3.14120 -3.13302 0.00027 0.01254 -3.13737 0.00073 -3.14151 -3.14071 0.00023 3.13446 -0.00682 0.00021 -3.14107 -0.00070 3.14057 3.14153 -0.00038 0.00000 -0.00007 -0.00005 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00008 -0.00004 0.00011 0.00000 -0.00014 0.00006 0.00022 -0.00017 0.00004 0.00001 -0.00002 0.00001 0.00095 0.00079 -0.00002 0.00003 -0.00010 -0.00004 0.00000 0.00005 -0.00272 -0.00291 -0.00290 -0.00281 -0.00299 -0.00299 -0.00008 -0.00009 0.00001 0.00000 0.00014 0.00030 0.00015 0.00032 0.00012 0.00029 -0.00021 -0.00022 -0.00023 -0.00019 -0.00020 -0.00021 -0.00021 -0.00022 -0.00023 0.00016 0.00017 0.00017 0.00020 0.00021 0.00021 0.00022 0.00022 0.00022 0.00011 0.00015 -0.00005 -0.00002 -0.00013 -0.00011 0.00003 0.00005 -0.00013 0.00005 -0.00017 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00014 0.00012 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 2.71694 2.63982 2.36267 2.37047 2.66989 2.80035 2.67822 2.89427 2.93330 2.93306 2.09524 2.68557 2.67559 2.08945 2.08959 2.08793 2.08794 2.08954 2.08936 2.66301 2.06123 2.67322 2.07163 2.66835 2.66149 2.06962 2.06685 2.07906 2.08224 2.08224 2.08488 2.17677 2.03623 2.16112 2.08583 1.94670 1.94827 1.87331 1.93485 1.87869 1.87824 2.09468 2.10753 2.08098 1.93868 1.92753 1.94193 1.88092 1.88208 1.89063 1.94181 1.92694 1.93973 1.89039 1.88237 1.88051 2.07774 2.10879 2.09665 2.10782 2.08416 2.09120 2.18666 1.96518 2.13132 2.10022 2.09722 2.08574 2.06828 2.08856 2.12635 2.21530 1.92088 2.14701 1.87015 1.92404 1.92399 1.92454 1.92449 1.89679 2.14444 2.16590 1.97284 -0.04610 3.10295 -0.00679 3.13496 3.13972 -0.00172 -0.00135 3.14039 3.14049 1.04588 -1.04817 -0.00160 -2.09621 2.09292 -3.14139 0.00005 0.00074 -3.14100 1.09309 -2.04803 -1.08210 2.05996 -3.13626 0.00580 -1.10355 3.09368 0.99341 1.07914 -1.00682 -3.10709 3.12905 1.04310 -1.05718 -0.99296 -3.09245 1.10500 3.10843 1.00893 -1.07681 1.05824 -1.04125 -3.12699 -3.14143 -0.00379 -0.00030 3.13734 3.14092 -0.00080 -0.00021 3.14126 -3.13315 0.00031 0.01237 -3.13736 0.00072 -3.14153 -3.14074 0.00019 3.13460 -0.00670 0.00019 -3.14110 -0.00071 3.14058 3.14154 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.005375 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.813371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 15 15 15 16 11 14 14 16 14 15 16 6 7 8 17 9 10 18 19 20 21 22 23 11 24 12 25 13 13 26 27 28 29 30 31 1.4378 1.3969 1.2503 1.2544 1.4129 1.4818 1.4173 1.5316 1.5522 1.5521 1.1087 1.4211 1.4159 1.1057 1.1058 1.1049 1.1049 1.1057 1.1056 1.4092 1.0908 1.4146 1.0963 1.412 1.4084 1.0952 1.0937 1.1002 1.1019 1.1019 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 1 1 2 4 4 4 28 28 29 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 9 13 13 13 26 26 12 27 27 2 4 4 28 29 30 29 30 30 4 31 31 124.7278 116.6688 123.8214 119.5098 111.5405 111.6251 107.3311 110.8593 107.6411 107.6155 120.0156 120.7535 119.2309 111.0791 110.4387 111.2646 107.7682 107.835 108.3251 111.2572 110.4057 111.1371 108.3117 107.8521 107.7459 119.0456 120.8254 120.1287 120.7698 119.4138 119.8164 125.287 112.5948 122.1166 120.3343 120.1611 119.5046 118.5028 119.6655 121.8317 126.9316 110.0602 123.0082 107.152 110.2472 110.2335 110.2556 110.2747 108.6757 122.867 124.0981 113.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 11 11 15 15 16 16 14 14 14 16 16 16 14 14 15 15 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 1 1 9 9 10 10 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 13 2 4 1 2 1 2 28 29 30 28 29 30 3 31 3 31 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 1 13 1 13 13 26 13 26 12 27 12 27 11 27 11 -2.6962 177.7405 -0.3879 179.6182 179.898 -0.0962 -0.0771 179.9287 180.093 60.091 -59.8897 0.0692 -119.9328 120.0865 -179.9839 0.0083 0.0416 -179.9661 62.6218 -117.3608 -62.0084 118.0091 -179.7015 0.3159 -63.2166 177.2673 56.9309 61.8412 -57.6749 -178.0113 179.2936 59.7775 -60.5589 -56.9016 -177.1942 63.3018 178.0883 57.7958 -61.7083 60.6203 -59.6722 -179.1763 -179.9973 -0.2258 -0.0145 179.757 179.9691 -0.0396 -0.0136 179.9777 -179.5086 0.0153 0.7182 -179.7579 0.0417 -179.9955 -179.9495 0.0132 179.5913 -0.3907 0.0122 -179.9698 -0.0404 179.9411 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313808 0.000000 3.832171 4.624328 0.000000 2.258037 2.343406 2.284677 0.000000 5.022422 4.865766 8.791688 6.790990 0.000000 3.731335 4.149972 7.558930 5.724812 1.518212 0.000000 5.403830 4.961314 8.971199 6.933961 1.533187 2.504629 0.000000 5.415530 4.792574 9.036725 6.914826 1.533065 2.503939 2.534542 0.000000 2.485981 2.791300 6.263897 4.342241 2.538627 1.405155 3.086805 3.085871 0.000000 4.157044 5.176353 7.903248 6.359165 2.528045 1.403067 3.571566 3.570842 2.428327 0.000000 1.408726 2.867348 5.217812 3.611111 3.799879 2.397855 4.369033 4.366602 1.390746 2.755476 0.000000 3.611152 5.204708 7.082337 5.865408 3.821332 2.435168 4.742716 4.740454 2.812721 1.399863 2.390608 0.000000 2.321371 4.227642 5.688974 4.544100 4.345191 2.827132 5.093325 5.089594 2.460765 2.428723 1.403313 1.394625 0.000000 1.393300 1.203601 3.587633 1.412808 5.386246 4.369138 5.581131 5.516979 2.971582 5.124739 2.459326 4.831840 3.640188 0.000000 3.642256 2.819848 2.782436 1.488001 7.652874 6.782895 7.659808 7.590213 5.378665 7.588239 4.899206 7.233807 5.957105 2.463501 0.000000 2.625196 3.642203 1.207258 1.437244 7.600684 6.353195 7.824780 7.880798 5.067717 6.708986 4.011756 5.933831 4.541935 2.513179 2.534046 0.000000 5.878253 5.942945 9.695415 7.778634 1.121621 2.160326 2.159305 2.159377 3.448856 2.583890 4.558099 3.982791 4.815962 6.386182 8.709749 8.492897 0.000000 4.941651 4.152455 8.297474 6.193945 2.192421 2.812500 1.096639 2.796767 2.865027 4.074730 4.140337 5.062518 5.114614 4.883589 6.783384 7.195681 3.093379 0.000000 6.455369 5.815963 9.979969 7.892036 2.181868 3.464239 1.095458 2.806999 4.118091 4.456782 5.435878 5.714625 6.151576 6.542066 8.514756 8.847435 2.480236 1.764867 0.000000 5.487909 5.384210 9.000793 7.115158 2.185274 2.734749 1.095934 3.493997 3.362018 3.500601 4.438162 4.566522 4.984139 5.827600 7.942523 7.864034 2.525684 1.765943 1.769769 0.000000 5.515073 5.123305 9.120416 7.091182 2.185160 2.737273 3.494113 1.095989 3.366756 3.501597 4.440716 4.566186 4.983194 5.729828 7.835220 7.967199 2.522663 3.804711 3.816095 4.342918 0.000000 6.463080 5.661803 10.037653 7.870323 2.182186 3.464184 2.803461 1.095337 4.115383 4.458891 5.432559 5.714938 6.148914 6.481158 8.444378 8.895648 2.484154 3.155869 2.631425 3.815481 1.769890 0.000000 4.948139 3.938479 8.364183 6.166210 2.192735 2.807490 2.801576 1.096981 2.858414 4.068945 4.130884 5.053790 5.103548 4.802206 6.697754 7.252017 3.094019 2.616809 3.169113 3.806257 1.765207 1.765319 0.000000 2.783877 2.128954 6.259376 4.126305 2.752692 2.173065 2.968198 2.963141 1.092895 3.422146 2.172008 3.905589 3.450265 2.723997 4.903351 5.116843 3.829689 2.397765 3.897726 3.452698 3.451773 3.889523 2.387389 0.000000 5.244245 6.192705 8.974115 7.446418 2.727834 2.163399 3.807640 3.807828 3.415676 1.088283 3.843732 2.153499 3.407532 6.200443 8.663129 7.784268 2.309194 4.543025 4.505209 3.680614 3.680786 4.509739 4.539202 4.323794 0.000000 4.472946 6.234206 7.666737 6.691168 4.687106 3.419730 5.632115 5.629655 3.903147 2.159745 3.385443 1.090462 2.152394 5.769456 8.108638 6.577597 4.646223 6.049746 6.551617 5.362748 5.361155 6.552648 6.040823 4.996024 2.474739 0.000000 2.497348 4.707503 5.181224 4.472523 5.430688 3.912542 6.140798 6.135999 3.435719 3.423196 2.168400 2.173880 1.085644 3.881302 5.948115 4.133660 5.883079 6.109443 7.209930 5.979228 5.976619 7.206214 6.096869 4.335154 4.316621 2.506496 0.000000 4.388664 3.902475 2.319851 2.131152 8.697423 7.757962 8.707788 8.668343 6.356174 8.472315 5.734411 7.992232 6.657402 3.391772 1.107489 2.585423 9.737137 7.840025 9.581240 8.936355 8.878501 9.538791 7.790087 5.955666 9.557140 8.794909 6.490933 0.000000 4.011879 2.818524 3.548247 2.143102 7.630167 6.858873 7.748684 7.348619 5.486652 7.731021 5.144070 7.469553 6.253735 2.757779 1.103355 3.265667 8.696584 6.874282 8.543890 8.172829 7.521153 8.162823 6.400781 4.931271 8.782873 8.372520 6.323056 1.796002 0.000000 4.020873 2.836016 3.534252 2.142860 7.553052 6.823361 7.344268 7.541594 5.438272 7.743685 5.156178 7.525772 6.319308 2.768619 1.103291 3.257008 8.638032 6.388780 8.138940 7.603405 7.935082 8.318271 6.618451 4.824810 8.795889 8.454078 6.426980 1.795819 1.791557 0.000000 2.185119 3.880689 2.064472 2.139148 7.169474 5.809812 7.494545 7.587561 4.648812 5.968640 3.417227 5.055592 3.669598 2.677106 3.492231 1.102707 7.968315 6.999609 8.558638 7.449939 7.617122 8.641016 7.095250 4.928265 7.016780 5.607151 3.125616 3.675430 4.144559 4.137761 0.000000 1.0265896 0.2630618 0.2202289 -10.01824 -9.97700 -9.93866 -9.91510 -9.91097 -9.91005 -9.90936 -9.90447 -9.90239 -9.88089 -9.88020 -1.05908 -1.00419 -0.98398 -0.87881 -0.79622 -0.73836 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13224 0.85943 0.94011 0.88568 1.06253 1.16465 1.24425 0.27094 0.32380 0.45080 1.13244 0.85922 0.97277 0.83480 1.25155 1.10663 1.06130 0.36324 0.26862 0.35832 1.13247 0.85922 0.97626 0.83264 1.08833 1.27186 1.04272 0.19576 0.42472 0.36933 1.15926 0.83099 0.82942 0.70637 0.95033 0.99997 1.11957 0.07273 0.14073 0.38428 1.17429 0.81408 0.72254 0.60531 0.89054 0.87606 0.86544 0.17393 0.07860 0.03395 1.17441 0.81387 0.75921 0.38674 0.91418 0.91433 0.75637 -0.28844 -0.21462 0.17476 1.17423 0.81431 0.72756 0.68423 0.92673 0.88919 0.90343 0.21757 0.17477 0.19444 1.17423 0.81431 0.72746 0.68474 0.92818 0.92005 0.87136 0.21901 0.23112 0.13530 1.17425 0.81393 0.74415 0.57108 0.91922 0.94318 0.80227 0.04784 0.24560 0.23977 1.17435 0.81403 0.75054 0.55389 0.93961 0.90923 0.78609 0.22988 0.10504 0.24183 1.17442 0.81388 0.77505 0.29910 0.73484 0.96624 0.84866 -0.04194 -0.11580 0.18789 1.17439 0.81410 0.75670 0.50484 0.92119 0.93403 0.76535 -0.05901 0.13828 0.23509 1.17431 0.81406 0.74907 0.55775 0.94119 0.90626 0.79793 0.11879 0.14060 0.23814 1.17443 0.81430 0.80046 0.11777 0.86799 0.83232 0.80325 0.03794 0.09851 0.13866 1.17423 0.81441 0.73295 0.70307 0.90878 0.84202 0.93923 0.17535 0.12520 0.19940 1.17457 0.81421 0.80532 0.39217 0.90586 0.86241 0.74132 0.07595 0.13709 0.14684 0.51304 0.28094 0.51480 0.26511 0.51496 0.26681 0.51438 0.25627 0.51434 0.25630 0.51502 0.26749 0.51442 0.26258 0.50584 0.19309 0.51970 0.23585 0.51854 0.24974 0.51545 0.22473 0.50098 0.22881 0.50869 0.23992 0.50888 0.24044 0.50643 0.25121 -2.4388 -0.2634 0.0079 2.4530 -99.5601 -90.5333 -96.1957 -7.5585 -3.5998 1.0784 -4.1304 4.8964 -0.7660 -7.5585 -3.5998 1.0784 -97.5672 25.5771 7.6284 4.0335 -48.8313 -14.6111 18.7244 1.0999 13.1088 -2.8989 -5359.6882 -1143.1467 -379.9737 -409.9866 -46.4005 -156.9852 -117.3414 65.6005 -147.9838 -976.9368 -871.5041 -269.5814 -27.2918 11.7995 -45.5863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369260 0.000000 3.938179 4.688017 0.000000 2.302489 2.341823 2.347712 0.000000 5.085724 4.975348 8.960644 6.885490 0.000000 3.797436 4.282646 7.732887 5.830883 1.531584 0.000000 5.503547 4.978067 9.211829 7.043173 1.552228 2.549687 0.000000 5.494882 5.015561 9.178951 7.035799 1.552120 2.550877 2.556213 0.000000 2.528629 2.907698 6.416084 4.429209 2.557936 1.421146 3.142361 3.138611 0.000000 4.228724 5.322476 8.081589 6.473940 2.562833 1.415858 3.628125 3.634076 2.447343 0.000000 1.437782 2.972818 5.351303 3.686099 3.845718 2.439293 4.445053 4.443170 1.409207 2.796732 0.000000 3.678454 5.350298 7.252791 5.978802 3.866747 2.460708 4.812294 4.817745 2.833655 1.414610 2.423926 0.000000 2.370879 4.348589 5.844883 4.641933 4.381837 2.850253 5.158070 5.160034 2.468894 2.448908 1.412023 1.408400 0.000000 1.396887 1.250302 3.644342 1.412877 5.474885 4.463327 5.658483 5.666089 3.048100 5.220479 2.511338 4.918138 3.703390 0.000000 3.672750 2.772828 2.837750 1.481836 7.719236 6.866425 7.706775 7.711115 5.445798 7.683809 4.958767 7.333072 6.042357 2.464033 0.000000 2.684256 3.642183 1.254405 1.417256 7.715377 6.478566 7.999663 7.972204 5.166367 6.849264 4.102217 6.076053 4.669690 2.496787 2.504675 0.000000 5.922499 6.040679 9.846986 7.856598 1.108747 2.141681 2.163760 2.163327 3.443620 2.590716 4.580970 4.003629 4.829140 6.456093 8.761070 8.593893 0.000000 5.012166 4.111895 8.512244 6.273281 2.206020 2.842646 1.105695 2.831707 2.902111 4.113813 4.189276 5.109673 5.153287 4.928528 6.799501 7.339141 3.096169 0.000000 6.550395 5.826932 10.211886 7.992464 2.197927 3.507925 1.105765 2.788425 4.169046 4.520742 5.511338 5.792816 6.221425 6.616251 8.551079 9.011800 2.502130 1.786476 0.000000 5.635358 5.385267 9.320409 7.265428 2.207759 2.795633 1.104890 3.525191 3.447562 3.566083 4.548374 4.652736 5.077145 5.922000 8.011529 8.115894 2.519210 1.786528 1.792138 0.000000 5.619574 5.443384 9.263259 7.251838 2.207570 2.796832 3.525174 1.104890 3.440639 3.575991 4.544072 4.661700 5.079571 5.933167 8.017385 8.068084 2.519009 3.852833 3.801567 4.383880 0.000000 6.543652 5.860398 10.183035 7.987007 2.197392 3.508447 2.788836 1.105743 4.166554 4.524648 5.510031 5.796635 6.222802 6.623779 8.556373 8.988180 2.500431 3.164428 2.563859 3.801353 1.791967 0.000000 5.004563 4.160496 8.477274 6.266536 2.206622 2.845659 2.831453 1.105646 2.900109 4.121226 4.189599 5.117292 5.157794 4.939524 6.806077 7.310111 3.096288 2.658362 3.162214 3.853240 1.786683 1.786165 0.000000 2.796793 2.211140 6.385849 4.185218 2.773715 2.190440 3.024038 3.018720 1.090751 3.443158 2.172250 3.924256 3.450609 2.778625 4.945802 5.178914 3.830697 2.442338 3.947046 3.535655 3.526769 3.943877 2.437320 0.000000 5.324310 6.343937 9.162415 7.568614 2.761151 2.175089 3.855036 3.863358 3.439728 1.096262 3.892993 2.178320 3.439322 6.303613 8.764633 7.935258 2.322575 4.578460 4.563860 3.724817 3.739496 4.569589 4.587334 4.350815 0.000000 4.539036 6.382219 7.832802 6.804402 4.742764 3.451442 5.708229 5.715381 3.928847 2.181142 3.418565 1.095194 2.168492 5.853228 8.210809 6.722759 4.682913 6.102409 6.640488 5.450963 5.463230 6.645696 6.111605 5.019445 2.509960 0.000000 2.533986 4.817212 5.324824 4.562735 5.475271 3.943712 6.212383 6.214129 3.449669 3.451330 2.172281 2.191977 1.093736 3.928550 6.032677 4.259323 5.905996 6.152870 7.287823 6.080583 6.082604 7.289084 6.157215 4.338175 4.357727 2.524754 0.000000 4.391995 3.845284 2.317410 2.089940 8.750300 7.823006 8.765054 8.759005 6.404089 8.545702 5.768523 8.065776 6.716539 3.362969 1.100195 2.511008 9.773340 7.871638 9.629309 9.027681 9.016281 9.625117 7.866164 5.983228 9.637564 8.869985 6.547745 0.000000 4.030337 2.760005 3.592187 2.130768 7.618606 6.893472 7.680071 7.390894 5.498540 7.809973 5.190592 7.582833 6.359945 2.756405 1.101899 3.228414 8.682088 6.759089 8.447821 8.129865 7.655100 8.186531 6.416330 4.883679 8.866763 8.506339 6.456237 1.806662 0.000000 4.028193 2.758299 3.594023 2.130563 7.650806 6.911704 7.417792 7.733683 5.518859 7.813449 5.190714 7.571634 6.344471 2.754735 1.101855 3.229150 8.710335 6.445997 8.219498 7.667051 8.183637 8.507959 6.822399 4.920258 8.871076 8.487422 6.427962 1.806837 1.790482 0.000000 2.222458 3.888097 2.083856 2.109381 7.286327 5.931952 7.694675 7.659756 4.737785 6.106930 3.494513 5.194133 3.791057 2.640134 3.458778 1.103272 8.072836 7.166198 8.749818 7.742368 7.681450 8.719597 7.129490 4.978675 7.168499 5.749193 3.243769 3.601091 4.101365 4.101538 0.000000 1.0004778 0.2541070 0.2124627 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7121 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.345504764758 -745.146181757529 0.199323007228 -745.625721217293 -0.479539459764 -745.731512107912 -0.105790890618 -745.744353878701 -0.012841770790 -745.753190156752 -0.008836278051 -745.753941272151 -0.000751115399 -745.753981993147 -0.000040720995 -745.753986236538 -0.000004243391 -745.754084220912 -0.000097984374 -745.754084126256 0.000000094656 -745.754084411992 -0.000000285735 -745.754084465185 -0.000000053193 -745.754084485063 -0.000000019877 -745.754084486480 -0.000000001417 -745.754084486510 -0.000000000030 -745.754084486507 0.000000000003 -745.754084487 17 7.429039708250e+02 -3.877605237574e+03 1.320287881729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.59483249e-01 -1.03613443e-01 3.09324003e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005835218 0.001930073 0.001052874 -0.021915364 -0.058051671 -0.025635948 0.069192666 0.015586537 0.006453638 -0.002587917 -0.006310186 -0.002761941 -0.006159301 0.003544580 0.001228190 -0.012051882 0.000756321 0.000727853 -0.001807661 -0.004294148 0.003729598 -0.001825070 -0.002027945 -0.005389221 -0.003604045 -0.012140778 -0.002359336 -0.004919462 0.001336187 0.000544431 0.007892185 0.008862373 0.002016576 -0.002386916 0.012525760 0.003272577 -0.003979637 -0.000046000 0.000265046 0.035393459 0.053917856 0.023400083 0.004499411 0.001002569 0.000340259 -0.056208736 -0.020723067 -0.008880826 0.008027323 -0.001426388 -0.000712753 0.005419529 -0.002049401 -0.001752766 -0.005249278 -0.004638859 -0.001323004 -0.000381800 0.002381697 0.005632429 -0.000872332 0.004825548 -0.003601629 -0.005288048 -0.004868591 -0.000644305 0.005271067 -0.002407469 0.000051111 -0.000244193 0.003286569 0.000942995 -0.005303229 0.000014566 0.000230274 -0.000970258 0.003402119 0.000945532 0.004410988 0.002412825 0.000530232 -0.006021017 0.002674390 0.001309179 -0.001667878 0.000678134 0.000607262 -0.001572319 0.000701191 0.000137659 -0.000925503 -0.000854790 -0.000356068 0.069192666 0.014410654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.765844875176 -745.765898651237 -0.000053776061 -745.765940399188 -0.000041747951 -745.765939850689 0.000000548500 -745.765940696100 -0.000000845411 -745.765940711152 -0.000000015052 -745.765940742153 -0.000000031002 -745.765940743530 -0.000000001377 -745.765940743627 -0.000000000097 -745.765940743674 -0.000000000047 -745.765940743670 0.000000000004 -745.765940744 11 7.421717598931e+02 -3.848133338968e+03 1.305936180665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13227 0.85943 0.94063 0.88922 1.05274 1.14951 1.25279 0.28037 0.31417 0.46261 1.13253 0.85915 0.97558 0.85767 1.25993 1.07004 1.05129 0.39201 0.25894 0.38659 1.13256 0.85915 0.97906 0.85733 1.05611 1.29945 1.00870 0.21835 0.44426 0.37415 1.15924 0.83100 0.83107 0.69388 0.95363 0.99195 1.13124 0.07172 0.09735 0.41038 1.17432 0.81408 0.72198 0.61654 0.89141 0.86853 0.85861 0.17157 0.07747 0.04294 1.17445 0.81391 0.75871 0.40703 0.90457 0.90354 0.75777 -0.27436 -0.20223 0.16608 1.17427 0.81433 0.72624 0.69357 0.92218 0.87773 0.89940 0.21765 0.16790 0.19790 1.17427 0.81433 0.72626 0.69359 0.92258 0.91501 0.86175 0.21974 0.22906 0.13500 1.17430 0.81394 0.74546 0.58327 0.91042 0.93690 0.79558 0.04893 0.23719 0.24768 1.17438 0.81405 0.75061 0.56787 0.93474 0.89898 0.78203 0.22135 0.10035 0.24014 1.17448 0.81392 0.77366 0.32484 0.71540 0.95763 0.84852 -0.03993 -0.10851 0.17940 1.17441 0.81414 0.75640 0.51626 0.91080 0.92562 0.76854 -0.04871 0.13633 0.23493 1.17434 0.81409 0.74902 0.56931 0.93526 0.89950 0.79454 0.11084 0.13863 0.23542 1.17450 0.81434 0.80081 0.13578 0.85056 0.82593 0.79245 0.04122 0.08750 0.15055 1.17423 0.81439 0.73554 0.70143 0.90967 0.83035 0.95362 0.16642 0.10980 0.20833 1.17459 0.81426 0.80237 0.39176 0.89633 0.87728 0.72030 0.07419 0.14291 0.16221 0.51782 0.27478 0.51092 0.26836 0.51078 0.27545 0.51081 0.26361 0.51082 0.26360 0.51078 0.27524 0.51102 0.26913 0.50676 0.19104 0.51583 0.24467 0.51546 0.25296 0.51183 0.23252 0.50373 0.22824 0.50866 0.23782 0.50865 0.23765 0.50770 0.25477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.333732 -0.243744 -0.229115 -0.171460 -0.237456 0.590529 -0.691160 -0.691589 -0.493670 -0.484502 0.360589 -0.188723 -0.420962 0.326383 -0.603790 -0.056198 0.207393 0.220714 0.213769 0.225580 0.225579 0.213980 0.219847 0.302199 0.239508 0.231585 0.255650 0.268036 0.253524 0.253701 0.237536 0.00000 -1.22931741e+00 -9.61080855e-02 4.53642465e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1246 -0.2443 0.1153 3.1363 -101.5766 -91.7481 -95.8848 -9.0467 -1.6991 2.3734 -5.1734 4.6551 0.5184 -9.0467 -1.6991 2.3734 -123.7315 25.6882 7.3218 -2.6139 -59.2229 -0.8405 16.9835 -0.1714 13.5609 -1.8758 -5644.1525 -1198.5044 -373.3205 -473.1148 51.5114 -168.8532 -103.8726 90.6553 -142.0867 -1028.2003 -898.7689 -270.8623 -10.7238 19.9826 -51.1721 0 -745.7659407 3.871E-9 1.872E-5 -3.8463189,3.4609281,0.3853908,-6.7260132,-1.2632269,1.7645739 C01 [X(C12H15N1O3)] -1.2293174 -0.0961081 0.0453642 @ 0.000047320 -0.000059547 -0.000008447 0.000020171 0.000041616 0.000011263 -0.000031489 -0.000010511 0.000001098 0.000042701 0.000038424 0.000002565 -0.000007331 0.000005418 0.000000657 -0.000005834 -0.000005870 -0.000007216 -0.000000828 0.000014616 -0.000007670 0.000000805 0.000005874 0.000016550 0.000025688 -0.000009187 0.000002116 -0.000007472 -0.000000363 0.000003076 -0.000018055 0.000010698 -0.000000755 -0.000000068 0.000006151 0.000006258 0.000009309 0.000013016 0.000002061 -0.000111811 0.000004035 -0.000011527 -0.000004604 -0.000010108 -0.000030854 0.000044991 -0.000015400 0.000001955 0.000004754 -0.000004447 -0.000002411 0.000006832 -0.000005643 -0.000003524 -0.000004335 -0.000005243 0.000000984 -0.000001061 -0.000000243 0.000006748 -0.000002579 0.000005687 -0.000005860 -0.000004316 -0.000003707 -0.000004586 0.000003848 -0.000004800 -0.000003027 0.000004031 -0.000005896 -0.000004219 -0.000001639 -0.000001390 0.000000731 -0.000000855 0.000002710 0.000001831 0.000001784 -0.000001661 0.000000440 0.000001557 -0.000002126 0.000004988 -0.000012124 0.000000296 0.000013466 0.000018930 -0.000004201 0.000010353 -0.000018320 0.000001805 0.000002955 206.1332999999999 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000280788 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5338.inp" -scrdir="/scratch/" chk=000280788-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280788 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000049 0.128108 0.030799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.274086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.2594462606 190 444 190 59 59 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369261 0.000000 3.938179 4.688018 0.000000 2.302489 2.341824 2.347711 0.000000 5.085723 4.975348 8.960643 6.885490 0.000000 3.797436 4.282646 7.732887 5.830883 1.531583 0.000000 5.503547 4.978067 9.211829 7.043173 1.552228 2.549687 0.000000 5.494882 5.015561 9.178951 7.035799 1.552120 2.550877 2.556213 0.000000 2.528630 2.907698 6.416084 4.429209 2.557935 1.421146 3.142360 3.138611 0.000000 4.228724 5.322475 8.081589 6.473940 2.562833 1.415858 3.628125 3.634077 2.447343 0.000000 1.437783 2.972818 5.351303 3.686100 3.845717 2.439293 4.445052 4.443170 1.409206 2.796731 0.000000 3.678454 5.350298 7.252791 5.978802 3.866747 2.460709 4.812294 4.817746 2.833655 1.414609 2.423926 0.000000 2.370879 4.348590 5.844883 4.641934 4.381837 2.850253 5.158070 5.160034 2.468894 2.448907 1.412023 1.408400 0.000000 1.396888 1.250302 3.644341 1.412877 5.474885 4.463328 5.658483 5.666089 3.048100 5.220479 2.511339 4.918138 3.703391 0.000000 3.672751 2.772828 2.837751 1.481836 7.719235 6.866425 7.706775 7.711115 5.445798 7.683809 4.958767 7.333072 6.042358 2.464033 0.000000 2.684256 3.642183 1.254404 1.417256 7.715377 6.478566 7.999663 7.972204 5.166368 6.849264 4.102217 6.076054 4.669691 2.496787 2.504675 0.000000 5.922499 6.040678 9.846985 7.856598 1.108747 2.141681 2.163760 2.163327 3.443620 2.590716 4.580970 4.003629 4.829140 6.456093 8.761069 8.593893 0.000000 5.012166 4.111895 8.512244 6.273282 2.206019 2.842645 1.105694 2.831706 2.902110 4.113813 4.189275 5.109673 5.153287 4.928528 6.799501 7.339141 3.096168 0.000000 6.550395 5.826932 10.211885 7.992464 2.197926 3.507924 1.105765 2.788425 4.169045 4.520742 5.511338 5.792816 6.221425 6.616251 8.551079 9.011800 2.502130 1.786476 0.000000 5.635359 5.385267 9.320409 7.265429 2.207759 2.795632 1.104890 3.525191 3.447562 3.566084 4.548374 4.652736 5.077145 5.922001 8.011529 8.115895 2.519210 1.786528 1.792137 0.000000 5.619574 5.443383 9.263258 7.251838 2.207570 2.796831 3.525174 1.104891 3.440639 3.575991 4.544071 4.661699 5.079571 5.933167 8.017385 8.068084 2.519009 3.852833 3.801567 4.383880 0.000000 6.543652 5.860397 10.183034 7.987007 2.197392 3.508446 2.788835 1.105742 4.166553 4.524648 5.510030 5.796634 6.222802 6.623779 8.556372 8.988180 2.500430 3.164427 2.563859 3.801352 1.791968 0.000000 5.004564 4.160495 8.477274 6.266536 2.206622 2.845659 2.831453 1.105646 2.900108 4.121226 4.189598 5.117291 5.157794 4.939524 6.806077 7.310111 3.096287 2.658362 3.162214 3.853240 1.786683 1.786165 0.000000 2.796794 2.211140 6.385849 4.185219 2.773715 2.190439 3.024038 3.018720 1.090751 3.443158 2.172249 3.924256 3.450609 2.778625 4.945802 5.178915 3.830696 2.442338 3.947046 3.535655 3.526768 3.943876 2.437320 0.000000 5.324310 6.343937 9.162415 7.568614 2.761151 2.175088 3.855035 3.863358 3.439728 1.096262 3.892992 2.178320 3.439321 6.303614 8.764633 7.935258 2.322575 4.578459 4.563859 3.724817 3.739496 4.569589 4.587334 4.350814 0.000000 4.539036 6.382219 7.832802 6.804402 4.742764 3.451442 5.708229 5.715381 3.928847 2.181142 3.418565 1.095194 2.168492 5.853229 8.210809 6.722760 4.682912 6.102408 6.640487 5.450963 5.463229 6.645695 6.111604 5.019444 2.509960 0.000000 2.533986 4.817213 5.324824 4.562735 5.475272 3.943713 6.212384 6.214130 3.449670 3.451331 2.172282 2.191977 1.093737 3.928551 6.032677 4.259323 5.905997 6.152870 7.287823 6.080584 6.082604 7.289085 6.157215 4.338176 4.357728 2.524755 0.000000 4.391995 3.845285 2.317409 2.089940 8.750300 7.823007 8.765054 8.759005 6.404089 8.545702 5.768524 8.065777 6.716540 3.362969 1.100195 2.511008 9.773340 7.871639 9.629309 9.027681 9.016281 9.625117 7.866164 5.983229 9.637564 8.869985 6.547745 0.000000 4.030337 2.760005 3.592186 2.130768 7.618605 6.893472 7.680071 7.390893 5.498540 7.809972 5.190592 7.582832 6.359945 2.756405 1.101899 3.228414 8.682088 6.759089 8.447821 8.129865 7.655099 8.186530 6.416330 4.883679 8.866763 8.506339 6.456237 1.806662 0.000000 4.028193 2.758298 3.594022 2.130563 7.650805 6.911703 7.417791 7.733682 5.518859 7.813448 5.190714 7.571633 6.344471 2.754734 1.101855 3.229150 8.710335 6.445997 8.219498 7.667050 8.183637 8.507959 6.822399 4.920258 8.871076 8.487421 6.427962 1.806837 1.790482 0.000000 2.222458 3.888097 2.083855 2.109380 7.286326 5.931952 7.694675 7.659756 4.737786 6.106930 3.494514 5.194133 3.791057 2.640134 3.458778 1.103272 8.072836 7.166198 8.749818 7.742368 7.681450 8.719597 7.129490 4.978675 7.168500 5.749193 3.243769 3.601091 4.101364 4.101538 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:7,8,15,12,10,13,9,16,5,6,11,14,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s11s12;s1s2s4;s4;s3s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0004777 0.2541070 0.2124627 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= 8001 NPrTT= 40851 LenC2= 7121 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.353906269989 -745.031922210972 0.321984059017 -745.596005628124 -0.564083417152 -745.740629392728 -0.144623764604 -745.745620373550 -0.004990980822 -745.764545103080 -0.018924729530 -745.765815595428 -0.001270492348 -745.765899157231 -0.000083561803 -745.765908810185 -0.000009652954 -745.765964637449 -0.000055827264 -745.765964015074 0.000000622375 -745.765964986899 -0.000000971825 -745.765965009873 -0.000000022974 -745.765965053925 -0.000000044052 -745.765965057202 -0.000000003277 -745.765965057282 -0.000000000080 -745.765965057300 -0.000000000017 -745.765965057320 -0.000000000020 -745.765965057 18 7.421715948796e+02 -3.848132994063e+03 1.305935987865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 3.63D+02 8.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.48D+02 2.76D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 4.84D-01 9.70D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 3.02D-04 2.37D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 4.64D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 3.00D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 1.09D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.272 -4.385 159.149 -0.496 0.082 83.543 357.579 -25.590 312.535 -1.878 0.837 124.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.200S 2018-03-24T11:13:00.000+01:00 -18.83849 -18.78051 -18.77008 -14.07531 -10.08081 -10.01877 -9.98594 -9.93915 -9.92324 -9.91919 -9.91848 -9.91427 -9.91215 -9.91122 -9.88665 -9.88647 -1.04526 -0.97756 -0.96802 -0.88359 -0.79378 -0.73584 -0.70291 -0.67575 -0.66570 -0.62719 -0.61651 -0.58849 -0.56708 -0.52654 -0.50953 -0.50487 -0.45721 -0.45524 -0.43928 -0.42365 -0.42264 -0.40130 -0.40105 -0.39494 -0.38354 -0.38061 -0.37083 -0.36589 -0.35661 -0.35349 -0.34556 -0.34285 -0.33790 -0.32925 -0.30779 -0.29476 -0.29260 -0.28930 -0.25747 -0.25488 -0.23145 -0.22928 -0.22054 -0.08437 -0.04853 -0.04387 -0.01147 0.03318 0.07847 0.08526 0.08794 0.09071 0.09700 0.10826 0.10957 0.12714 0.12924 0.13451 0.14166 0.15426 0.15667 0.16230 0.16542 0.17078 0.17448 0.18410 0.18443 0.19126 0.19592 0.19874 0.20668 0.21622 0.21897 0.22987 0.24598 0.25596 0.25795 0.26128 0.28110 0.28182 0.28726 0.30178 0.30389 0.30794 0.31448 0.31747 0.32935 0.33245 0.33938 0.34912 0.35510 0.36454 0.36642 0.38229 0.39367 0.39556 0.40433 0.41275 0.42262 0.42553 0.44171 0.45236 0.46635 0.47668 0.49356 0.49501 0.51380 0.53167 0.54098 0.55375 0.58899 0.60305 0.61018 0.61231 0.63290 0.64665 0.67794 0.69249 0.70488 0.71544 0.73932 0.74965 0.77673 0.79667 0.80764 0.83908 0.85912 0.89099 0.90884 0.91417 0.92266 0.94356 0.94885 0.95998 0.99250 1.03146 1.05027 1.05343 1.06864 1.08788 1.10413 1.11104 1.12095 1.12620 1.14637 1.18014 1.18956 1.20669 1.22976 1.23745 1.29068 1.32968 1.36243 1.42048 1.47414 1.61374 1.68523 1.72157 22.29491 22.33511 22.39559 22.53145 22.53552 22.54576 22.58915 22.62099 22.65443 22.67857 22.70265 22.77919 31.45501 41.49287 41.50008 41.52535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.333837 -0.243871 -0.229107 -0.171489 -0.237243 0.589979 -0.691136 -0.691605 -0.493571 -0.484497 0.360746 -0.188686 -0.420968 0.326675 -0.603842 -0.056211 0.207367 0.220699 0.213762 0.225570 0.225579 0.213977 0.219855 0.302218 0.239528 0.231591 0.255687 0.268055 0.253538 0.253709 0.237527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.333837 -0.243871 -0.229107 -0.171489 -0.029876 0.589979 -0.031104 -0.032194 -0.191352 -0.244968 0.360746 0.042906 -0.165282 0.326675 0.171460 0.181316 0.00000 1.23389306e+00 -4.74930474e-03 -4.27151128e-03 2.08272105e+02 -4.38464783e+00 1.59148934e+02 -4.96451434e-01 8.19114225e-02 8.35426079e+01 -0.0009 -0.0004 -0.0004 2.9769 6.4876 8.0296 13.5019 36.2540 55.8377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7088 36.1844 55.7558 79.1730 81.9790 98.3779 119.7411 143.0535 175.9511 216.0665 234.2300 245.3740 263.1432 297.8230 318.4370 323.8828 337.3467 338.5465 358.8691 456.7003 457.3903 503.9510 558.0089 590.8698 611.2856 688.9278 702.2122 706.5130 736.1352 800.7749 815.3818 856.3555 905.1642 911.1390 920.6881 928.0780 957.6920 979.7622 982.4377 986.8288 1009.8433 1073.6093 1082.1902 1095.6128 1114.1088 1131.9145 1135.6713 1162.1770 1177.2573 1231.0299 1269.5788 1285.9288 1287.9232 1307.1694 1335.3878 1379.1603 1380.6015 1387.0512 1399.7229 1427.5002 1439.1057 1467.7379 1469.1722 1471.6944 1476.7423 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