Gaussian 09 GINC-KIMIK2031 CBGUSER 000221904 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5291.inp" -scrdir="/scratch/" chk=000221904.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 000221904 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 5 3 6 4 7 8 14 15 6 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4509 1.4436 1.4487 1.444 1.5322 1.5155 1.5008 1.1111 1.1143 1.5352 1.1023 1.1019 1.1019 1.1021 1.0968 1.0957 1.099 1.402 1.405 1.3987 1.0876 1.3951 1.093 1.3973 1.0886 1.4 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 8 8 14 1 1 1 6 6 16 2 2 2 5 5 18 3 3 3 20 20 21 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 2 4 7 4 7 7 8 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.1691 110.1035 105.2375 106.17 109.7234 108.2822 110.2182 116.5543 113.693 108.1082 108.4421 111.8973 109.3226 104.9632 105.4716 105.0875 106.9712 114.2692 113.8157 110.4373 105.4049 107.1253 104.97 113.7695 114.333 110.4479 111.1555 111.4286 110.9779 107.6319 107.8959 107.5784 120.4296 119.8773 119.6841 119.9456 120.3044 119.75 120.0842 119.35 120.5647 120.2963 119.7264 119.9773 120.1924 119.8759 119.9317 119.7973 120.1486 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 14 14 15 15 1 1 1 16 16 16 17 17 17 4 4 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 7 6 16 17 1 4 7 5 18 19 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 2 18 19 2 18 19 2 18 19 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 18.3101 132.9872 -100.2558 -10.6595 -131.7455 110.8424 -19.1199 -132.3217 99.1135 12.6593 -108.8324 133.7293 168.8334 43.944 -69.3474 -78.5857 156.5249 43.2335 46.3042 -78.5852 168.1234 -63.1699 56.8822 176.7467 -178.6102 -58.5581 61.3064 57.4876 177.5397 -62.5958 -124.9483 56.1501 -2.115 178.9834 113.7226 -65.1791 -1.1887 115.8825 -115.9389 113.7129 -129.2159 -1.0373 -118.1395 -1.0683 127.1103 -178.7401 1.1985 0.1637 -179.8977 178.8098 -1.5798 -0.1001 179.5104 -0.0986 179.9024 179.9625 -0.0365 -0.0293 -179.9727 -179.635 0.4216 -0.031 179.9537 179.968 -0.0474 0.095 -179.8897 -179.9616 0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5345 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.26D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00561 0.00591 0.00679 0.00963 0.01526 0.02051 0.02082 0.02091 0.02102 0.02107 0.02115 0.02117 0.02128 0.04022 0.04394 0.04696 0.04742 0.05368 0.05528 0.05720 0.05824 0.06152 0.08311 0.09668 0.10333 0.10463 0.11113 0.11247 0.11936 0.13153 0.14290 0.15296 0.15966 0.16000 0.16000 0.16000 0.16001 0.16010 0.16047 0.20299 0.21694 0.21989 0.22017 0.22762 0.23946 0.26078 0.28305 0.29583 0.30248 0.32061 0.32483 0.33393 0.33440 0.33477 0.33485 0.33561 0.33786 0.34047 0.34178 0.34343 0.34877 0.34972 0.35009 0.35118 0.35205 0.35664 0.37749 0.40342 0.41660 0.42114 0.45263 0.45703 0.45915 0.47102 RFO step: Lambda=-1.11656316D-07. 1 2 0.00110535 0.00000064 0.00001677 0.00001677 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80257 2.79296 2.80460 2.79254 2.90853 2.90207 2.87896 2.08818 2.08953 2.95316 2.08266 2.09197 2.09223 2.08194 2.08581 2.08711 2.08343 2.67967 2.68492 2.67262 2.07361 2.66872 2.06956 2.67056 2.07137 2.67446 2.07166 2.07106 1.86562 1.85943 1.81154 1.85686 1.93607 1.89914 1.93852 2.00959 2.01764 1.86431 1.84962 1.92107 1.93319 1.87081 1.83702 1.86211 1.92778 1.97706 1.94657 1.91019 1.83277 1.92907 1.86097 1.94790 1.97950 1.91028 1.91791 1.93715 1.92305 1.89072 1.89770 1.89650 2.10074 2.11370 2.06854 2.11169 2.08323 2.08825 2.10485 2.07605 2.10226 2.09504 2.09227 2.09588 2.10155 2.08925 2.09238 2.08469 2.09888 2.09961 0.58809 2.59050 -1.49502 -0.33962 -2.44489 1.76367 -0.61221 -2.58428 1.46924 0.39908 -1.70397 2.50446 3.05213 0.90810 -1.08258 -1.28904 2.85012 0.85944 0.89975 -1.24427 3.04823 -1.10404 0.98691 3.08845 -3.10926 -1.01831 1.08323 1.00568 3.09663 -1.08502 -2.12680 1.03653 -0.01310 -3.13296 2.05266 -1.06720 -0.03667 2.05389 -2.06189 1.99127 -2.20135 -0.03395 -2.12755 -0.03699 2.13041 -3.11815 0.01844 0.00226 3.13886 3.11947 -0.03133 -0.00078 3.13160 -0.00183 3.13833 -3.13841 0.00174 -0.00114 -3.14081 -3.13338 0.01013 -0.00013 3.13959 -3.14028 -0.00055 0.00159 -3.13813 3.14126 0.00154 -0.00005 0.00004 -0.00004 0.00002 0.00009 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00009 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00012 -0.00002 0.00009 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 0.00012 0.00008 0.00006 -0.00003 -0.00004 -0.00009 0.00002 0.00009 0.00002 -0.00007 0.00019 -0.00017 -0.00007 0.00001 0.00009 -0.00003 -0.00006 0.00005 -0.00005 0.00002 0.00000 0.00007 0.00004 -0.00006 -0.00005 0.00005 -0.00009 0.00012 0.00000 -0.00005 -0.00003 0.00007 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00088 -0.00085 -0.00080 0.00052 0.00054 0.00057 0.00090 0.00080 0.00086 -0.00058 -0.00063 -0.00061 0.00048 0.00017 0.00027 0.00059 0.00028 0.00038 0.00046 0.00015 0.00025 -0.00007 -0.00009 -0.00012 -0.00010 -0.00012 -0.00015 0.00001 -0.00002 -0.00004 -0.00032 -0.00039 -0.00009 -0.00016 -0.00016 -0.00024 0.00004 0.00006 -0.00003 0.00012 0.00015 0.00006 0.00005 0.00007 -0.00002 -0.00007 -0.00004 0.00000 0.00004 0.00006 0.00015 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00008 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00016 0.00011 -0.00005 0.00004 0.00027 -0.00004 -0.00019 -0.00002 0.00007 0.00005 0.00003 0.00005 0.00003 0.00006 0.00005 0.00012 -0.00001 -0.00014 0.00002 -0.00003 0.00004 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00007 0.00005 -0.00004 -0.00021 -0.00003 0.00016 0.00006 -0.00002 -0.00006 0.00018 -0.00007 -0.00009 0.00008 0.00001 0.00015 -0.00013 0.00006 -0.00007 -0.00002 -0.00007 -0.00004 0.00013 -0.00003 0.00004 -0.00003 -0.00008 0.00023 0.00006 -0.00004 -0.00012 -0.00005 0.00017 -0.00027 0.00010 -0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00008 0.00005 0.00002 0.00005 -0.00003 -0.00001 0.00013 0.00011 0.00002 -0.00030 -0.00045 -0.00044 0.00007 0.00011 -0.00007 -0.00029 -0.00020 -0.00022 -0.00001 0.00014 0.00000 0.00002 0.00016 0.00002 0.00026 0.00040 0.00026 -0.00023 -0.00019 -0.00006 -0.00026 -0.00022 -0.00010 -0.00041 -0.00037 -0.00024 0.00151 0.00166 0.00137 0.00152 0.00136 0.00151 0.00036 0.00026 0.00022 0.00058 0.00048 0.00044 0.00055 0.00045 0.00041 -0.00005 -0.00001 -0.00020 -0.00016 0.00005 0.00008 0.00020 0.00023 0.00003 0.00005 -0.00001 0.00002 -0.00003 -0.00005 -0.00006 -0.00007 0.00014 0.00001 0.00012 -0.00001 -0.00014 -0.00001 -0.00013 0.00001 -0.00019 0.00007 -0.00014 0.00001 0.00036 -0.00004 -0.00016 -0.00001 0.00007 -0.00001 0.00004 0.00005 0.00003 0.00007 0.00005 0.00013 -0.00001 -0.00013 0.00004 0.00000 0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00015 0.00031 0.00018 0.00000 -0.00026 -0.00008 0.00006 0.00010 0.00007 -0.00004 0.00011 0.00012 -0.00026 0.00001 0.00005 0.00023 -0.00017 -0.00002 -0.00002 -0.00006 -0.00002 -0.00005 0.00019 0.00002 -0.00004 -0.00009 -0.00003 0.00014 0.00018 -0.00004 -0.00017 -0.00008 0.00024 -0.00033 0.00009 -0.00008 0.00003 0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00009 0.00007 0.00002 0.00005 -0.00003 -0.00002 -0.00074 -0.00075 -0.00078 0.00020 0.00008 0.00012 0.00096 0.00090 0.00079 -0.00084 -0.00083 -0.00081 0.00046 0.00029 0.00025 0.00063 0.00046 0.00042 0.00072 0.00055 0.00051 -0.00028 -0.00026 -0.00016 -0.00038 -0.00037 -0.00026 -0.00040 -0.00038 -0.00028 0.00120 0.00127 0.00128 0.00136 0.00120 0.00128 0.00040 0.00033 0.00020 0.00070 0.00063 0.00050 0.00059 0.00052 0.00039 -0.00012 -0.00005 -0.00020 -0.00013 0.00011 0.00023 0.00018 0.00030 0.00006 0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00014 -0.00012 0.00010 -0.00002 0.00010 -0.00002 -0.00012 0.00001 -0.00015 -0.00002 2.80238 2.79303 2.80446 2.79255 2.90889 2.90203 2.87880 2.08817 2.08959 2.95315 2.08270 2.09201 2.09226 2.08201 2.08587 2.08725 2.08342 2.67955 2.68496 2.67261 2.07365 2.66868 2.06962 2.67055 2.07139 2.67449 2.07168 2.07108 1.86578 1.85974 1.81172 1.85687 1.93581 1.89906 1.93858 2.00969 2.01771 1.86427 1.84973 1.92119 1.93293 1.87081 1.83706 1.86234 1.92760 1.97704 1.94655 1.91013 1.83275 1.92901 1.86117 1.94792 1.97946 1.91019 1.91788 1.93729 1.92323 1.89068 1.89753 1.89641 2.10098 2.11337 2.06864 2.11161 2.08326 2.08831 2.10485 2.07603 2.10227 2.09507 2.09225 2.09587 2.10146 2.08933 2.09240 2.08474 2.09885 2.09959 0.58736 2.58975 -1.49581 -0.33942 -2.44481 1.76379 -0.61125 -2.58338 1.47003 0.39824 -1.70480 2.50365 3.05258 0.90839 -1.08233 -1.28841 2.85059 0.85986 0.90047 -1.24372 3.04874 -1.10432 0.98665 3.08829 -3.10964 -1.01867 1.08297 1.00528 3.09624 -1.08530 -2.12560 1.03780 -0.01182 -3.13160 2.05387 -1.06592 -0.03627 2.05422 -2.06169 1.99197 -2.20072 -0.03345 -2.12696 -0.03647 2.13081 -3.11827 0.01840 0.00206 3.13873 3.11958 -0.03110 -0.00060 3.13190 -0.00177 3.13838 -3.13842 0.00173 -0.00116 -3.14080 -3.13353 0.01001 -0.00002 3.13957 -3.14017 -0.00058 0.00147 -3.13812 3.14111 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.004525 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163780e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 5 3 6 4 7 8 14 15 6 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4831 1.478 1.4841 1.4777 1.5391 1.5357 1.5235 1.105 1.1057 1.5627 1.1021 1.107 1.1072 1.1017 1.1038 1.1045 1.1025 1.418 1.4208 1.4143 1.0973 1.4122 1.0952 1.4132 1.0961 1.4153 1.0963 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 3 1 1 1 2 2 4 3 3 3 8 8 14 1 1 1 6 6 16 2 2 2 5 5 18 3 3 3 20 20 21 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 2 4 7 4 7 7 8 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 106.8924 106.5376 103.7937 106.3904 110.9287 108.8127 111.0687 115.1411 115.6025 106.817 105.9752 110.0694 110.7637 107.1893 105.2534 106.6911 110.4534 113.2769 111.5301 109.446 105.0098 110.5273 106.626 111.6065 113.4171 109.4508 109.888 110.9904 110.1828 108.3306 108.7303 108.6614 120.3638 121.106 118.5188 120.9909 119.3605 119.648 120.5989 118.9486 120.4503 120.0371 119.878 120.0849 120.4101 119.7055 119.8843 119.444 120.2568 120.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 14 14 15 15 1 1 1 16 16 16 17 17 17 4 4 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 7 6 16 17 1 4 7 5 18 19 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 2 18 19 2 18 19 2 18 19 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 33.6952 148.4244 -85.6585 -19.459 -140.0821 101.0509 -35.0768 -148.0685 84.1812 22.8658 -97.6304 143.4949 174.8739 52.0304 -62.0275 -73.8564 163.3001 49.2421 51.5521 -71.2914 174.6506 -63.2567 56.5459 176.955 -178.1472 -58.3446 62.0644 57.6211 177.4237 -62.1672 -121.8564 59.3887 -0.7507 -179.5056 117.609 -61.1458 -2.1009 117.6793 -118.1374 114.0916 -126.1282 -1.945 -121.8997 -2.1195 122.0638 -178.657 1.0567 0.1296 179.8434 178.7325 -1.7951 -0.0448 179.4276 -0.1046 179.8128 -179.8175 0.0999 -0.0651 -179.9549 -179.5296 0.5806 -0.0073 179.8855 -179.9246 -0.0317 0.0914 -179.8014 179.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304077 0.000000 1.450935 1.448686 0.000000 2.385561 2.416354 1.532156 0.000000 1.443608 2.370617 2.373521 3.516149 0.000000 2.371348 1.444014 2.371061 3.534916 1.535212 0.000000 2.426115 2.431637 1.515481 2.592339 3.257595 3.250676 0.000000 3.746540 3.120760 2.539289 1.500818 4.803063 4.497802 3.010612 0.000000 4.709180 4.467545 3.655477 2.519816 5.936531 5.812642 3.819042 1.402000 0.000000 4.454045 3.039187 3.079063 2.515447 5.199846 4.471320 3.450755 1.405040 2.427091 0.000000 6.001346 5.440382 4.820662 3.802795 7.159534 6.855381 4.785728 2.424835 1.398726 2.796029 0.000000 5.801197 4.345885 4.398528 3.798150 6.560601 5.763024 4.495864 2.426041 2.798691 1.395118 2.420114 0.000000 6.464824 5.395027 5.125070 4.304148 7.430307 6.838407 5.074358 2.803508 2.425078 2.423005 1.397348 1.400020 0.000000 2.478609 3.333209 2.154125 1.111090 3.826453 4.241231 2.985673 2.175034 2.631622 3.449263 4.027681 4.600376 4.833422 0.000000 2.694174 2.522353 2.160885 1.114323 3.539591 3.464589 3.510621 2.144974 3.200687 2.848945 4.396161 4.146222 4.778047 1.765104 0.000000 2.031596 3.114261 3.145515 3.951790 1.102268 2.227769 4.230395 5.350377 6.455397 5.818264 7.732754 7.208170 8.061722 4.139274 3.711968 0.000000 2.055886 3.140859 3.019841 4.325610 1.101851 2.221948 3.448728 5.551806 6.606608 5.958773 7.811961 7.270946 8.104939 4.529246 4.522833 1.810320 0.000000 3.125369 2.058229 3.003502 4.338301 2.221393 1.101859 3.420956 5.118434 6.415779 4.924148 7.353274 6.096991 7.220500 5.068347 4.422630 3.037166 2.424322 0.000000 3.131182 2.030279 3.153538 3.993736 2.228421 1.102116 4.228870 4.925851 6.289048 4.773483 7.296530 6.040976 7.195082 4.753208 3.614984 2.442454 3.028472 1.810318 0.000000 2.723097 3.389997 2.167800 2.856253 3.811912 4.144363 1.096783 3.270654 3.708750 4.027542 4.721744 4.973132 5.273382 2.845740 3.893176 4.687462 3.895158 4.382324 5.123970 0.000000 2.677637 2.698345 2.170397 3.532109 3.082567 3.080079 1.095722 4.050528 4.907828 4.313732 5.823322 5.331199 6.009782 3.920855 4.320445 4.156764 2.961993 2.940501 4.156180 1.769625 0.000000 3.386803 2.714352 2.167284 2.892232 4.140671 3.786823 1.099032 2.744338 3.501459 2.859895 4.196760 3.678322 4.275202 3.469793 3.816283 5.114539 4.399575 3.844917 4.665808 1.775279 1.770836 0.000000 4.691428 4.966160 3.913304 2.734171 6.043519 6.190176 4.082102 2.164991 1.087567 3.415892 2.156139 3.886239 3.407754 2.378033 3.437897 6.480612 6.661955 6.857294 6.712485 3.707703 5.165050 4.002539 0.000000 4.203753 2.341079 2.878562 2.711075 4.660984 3.690776 3.432396 2.161993 3.414011 1.092998 3.888980 2.166060 3.417125 3.793593 2.819220 5.278495 5.446445 4.095134 3.883562 4.243024 4.096884 2.946699 4.315163 0.000000 6.821828 6.461497 5.728892 4.674677 8.056759 7.857123 5.604488 3.409860 2.156716 3.884600 1.088571 3.407350 2.158156 4.704174 5.283420 8.609131 8.670917 8.361085 8.325883 5.374477 6.640424 5.051099 2.478174 4.977546 0.000000 6.507851 4.764786 5.089990 4.669157 7.092914 6.101077 5.160773 3.412222 3.887365 2.155155 3.406713 1.088675 2.160160 5.561948 4.912004 7.758466 7.790157 6.313097 6.287973 5.764834 5.859981 4.272612 4.974911 2.493224 4.306724 0.000000 7.536166 6.391362 6.179542 5.391490 8.479885 7.828584 6.038122 3.890878 3.410497 3.407664 2.158984 2.160385 1.087371 5.900842 5.841857 9.128337 9.135098 8.150428 8.164901 6.219756 6.928390 5.165601 4.304836 4.315294 2.487387 2.487811 0.000000 2.1310694 0.4472303 0.4104760 -9.90182 -9.89463 -9.89356 -9.89321 -9.89244 -9.89149 -9.88627 -9.87781 -1.00186 -0.90793 -0.77834 -0.73822 -0.68707 -0.66914 -0.64438 -0.61916 -0.58147 -0.53993 -0.53443 -0.50674 -0.45992 -0.44796 -0.44175 -0.42487 -0.40630 -0.39933 -0.39078 -0.37854 -0.36804 -0.36427 -0.34925 -0.34164 -0.33083 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85936 0.94121 0.91406 0.95710 1.18572 1.29441 0.15513 0.39822 0.43768 1.13232 0.85939 0.93907 0.91490 1.03112 1.04809 1.36273 0.26420 0.26590 0.47052 1.17465 0.81383 0.77650 0.39696 0.80840 0.72542 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0.51324 0.20124 0.52027 0.25335 0.52014 0.25253 0.52026 0.25016 1.6802 0.5310 0.6058 1.8633 -65.4945 -75.6034 -77.9721 6.0959 0.5061 0.9459 7.5288 -2.5801 -4.9488 6.0959 0.5061 0.9459 17.7477 6.6583 1.5702 -8.2625 17.3913 15.1420 7.1022 3.2960 -0.0903 -12.9796 -2570.4947 -489.8285 -331.1403 2.5822 -17.5330 -55.8469 -31.2101 15.3949 -44.1700 -545.1704 -538.3398 -135.6418 -3.7768 6.8312 -23.0715 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334883 0.000000 1.483058 1.484128 0.000000 2.420040 2.458615 1.539127 0.000000 1.477972 2.412899 2.378592 3.639495 0.000000 2.416999 1.477747 2.373798 3.660295 1.562746 0.000000 2.486962 2.489926 1.535712 2.595326 3.131657 3.112044 0.000000 3.827402 3.154225 2.591606 1.523481 4.909045 4.576978 3.093051 0.000000 4.807660 4.501307 3.695588 2.552612 6.038438 5.874895 3.843682 1.418023 0.000000 4.567254 3.110957 3.198182 2.564407 5.330885 4.575811 3.665581 1.420798 2.439939 0.000000 6.129304 5.498098 4.899152 3.858684 7.273099 6.922404 4.876169 2.465007 1.414287 2.824830 0.000000 5.938443 4.426437 4.530708 3.862035 6.692751 5.854994 4.732177 2.460843 2.816850 1.412225 2.442628 0.000000 6.612106 5.472180 5.243503 4.375094 7.559249 6.918433 5.257462 2.851833 2.449132 2.453720 1.413199 1.415261 0.000000 2.545096 3.376775 2.138713 1.105018 3.978016 4.374435 2.900813 2.167361 2.626079 3.469076 4.038626 4.627990 4.861326 0.000000 2.617609 2.558425 2.127986 1.105729 3.681876 3.667774 3.497864 2.176702 3.266088 2.890457 4.484683 4.214787 4.869854 1.779294 0.000000 2.081988 3.148169 3.221598 4.224021 1.102095 2.240090 4.171597 5.594398 6.737740 6.027186 8.013497 7.421804 8.315486 4.497262 4.008134 0.000000 2.133867 3.190884 2.987368 4.374423 1.107022 2.222038 3.228948 5.578081 6.597859 6.042025 7.814391 7.346719 8.146827 4.582696 4.606646 1.803458 0.000000 3.165849 2.134702 2.954303 4.374776 2.223108 1.107161 3.165206 5.100315 6.336723 4.984226 7.280182 6.133705 7.196753 5.076911 4.570467 3.016954 2.377006 0.000000 3.181866 2.080662 3.234372 4.278165 2.241523 1.101713 4.157078 5.162988 6.533563 4.992316 7.538421 6.244823 7.419170 5.062526 4.018806 2.436354 2.996799 1.803314 0.000000 2.767742 3.441707 2.174850 2.837153 3.677842 4.021226 1.103765 3.366056 3.754302 4.249966 4.846583 5.235978 5.496364 2.713192 3.838325 4.638068 3.649914 4.131744 5.071779 0.000000 2.732081 2.749167 2.189377 3.543818 2.864078 2.846375 1.104453 4.132143 4.937382 4.527916 5.916605 5.574622 6.197931 3.860368 4.309149 3.960547 2.644441 2.582685 3.939901 1.790223 0.000000 3.440150 2.765262 2.177667 2.875875 4.031200 3.645693 1.102503 2.798299 3.472136 3.094370 4.246853 3.938491 4.450194 3.351716 3.818924 5.071733 4.187937 3.573379 4.604231 1.793136 1.792922 0.000000 4.766624 4.985803 3.913198 2.749642 6.129593 6.241515 4.017533 2.177317 1.097309 3.435256 2.177076 3.914151 3.440792 2.356744 3.495539 6.780948 6.620128 6.745195 6.962592 3.638375 5.110220 3.877907 0.000000 4.314002 2.442370 3.021608 2.759960 4.811155 3.835858 3.694254 2.173554 3.429970 1.095162 3.919957 2.182059 3.447832 3.825080 2.841710 5.453298 5.584083 4.260109 4.099240 4.490902 4.368387 3.244184 4.336650 0.000000 6.949248 6.517389 5.797180 4.730252 8.163274 7.915404 5.662074 3.454028 2.178579 3.920933 1.096123 3.438507 2.179823 4.713538 5.378645 8.903277 8.650669 8.258384 8.571605 5.464033 6.701014 5.060056 2.503134 5.016051 0.000000 6.651002 4.855954 5.239719 4.737843 7.229402 6.198655 5.442446 3.450616 3.913118 2.174991 3.436970 1.096277 2.179651 5.597768 4.978224 7.941843 7.890881 6.393039 6.464344 6.071694 6.159329 4.596373 5.010421 2.510525 4.346303 0.000000 7.695628 6.477318 6.309548 5.471011 8.612303 7.908022 6.239115 3.947786 3.443856 3.447083 2.181528 2.183839 1.095956 5.936171 5.943796 9.381883 9.179137 8.126106 8.383087 6.465959 7.138495 5.361503 4.347267 4.354512 2.514894 2.514411 0.000000 2.0886408 0.4318042 0.3951724 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5333 LenP2D= 18356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.003396264843 -577.083682786859 -0.080286522016 -577.225243559568 -0.141560772709 -577.228840912871 -0.003597353303 -577.232721227771 -0.003880314900 -577.232752465500 -0.000031237729 -577.232769404110 -0.000016938611 -577.232778552547 -0.000009148437 -577.232778795167 -0.000000242620 -577.232778787137 0.000000008030 -577.232778838433 -0.000000051297 -577.232778843881 -0.000000005448 -577.232778844058 -0.000000000177 -577.232778844058 0.000000000000 -577.232778844076 -0.000000000017 -577.232778844 15 5.749939735782e+02 -2.945344888747e+03 9.935840789963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.61040593e-01 2.08919113e-01 2.38328930e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002616532 -0.017473222 -0.014283396 -0.018488817 0.014026500 0.001128351 -0.003036865 -0.005965247 -0.004150768 0.001339106 -0.004591783 -0.011597515 0.013328503 -0.005571280 -0.003784288 0.003887788 0.013520349 0.005737620 -0.007986131 -0.004722638 0.008037868 0.005187822 -0.002982447 -0.005702255 -0.000564607 -0.002516786 -0.000968709 0.004992089 0.007574543 0.001623859 -0.007865173 -0.008028377 -0.001707428 -0.002980660 0.007834906 0.004968182 -0.009361002 0.001765151 0.003642859 -0.001624183 0.001330549 0.005177967 0.003711572 -0.001622128 0.005730506 0.005203363 0.004199821 0.002215814 0.006408623 0.005134082 0.002304628 0.008129174 0.001407046 0.000803024 0.006847686 0.000782811 0.000829166 -0.000735484 -0.004469584 -0.002386165 0.006044814 0.001872700 0.001686861 -0.002224725 0.001102383 0.000267894 0.002454037 -0.004707753 -0.003159769 0.000943667 0.000630405 -0.000229111 -0.004010095 -0.003537648 -0.000629849 -0.001365807 0.004350877 0.002529742 -0.005618162 0.000656770 0.001914915 0.018488817 0.005978821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.242247427834 -577.242472313850 -0.000224886016 -577.242468458225 0.000003855625 -577.242476259442 -0.000007801216 -577.242544857600 -0.000068598159 -577.242545192751 -0.000000335151 -577.242545177111 0.000000015640 -577.242545252005 -0.000000074894 -577.242545262252 -0.000000010247 -577.242545262291 -0.000000000039 -577.242545262325 -0.000000000035 -577.242545262316 0.000000000010 -577.242545262 12 5.743319828720e+02 -2.922150528439e+03 9.823914303190e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768861 -18.767057 -10.002335 -9.953673 -9.952574 -9.909612 -9.900608 -9.899712 -9.899107 -9.898643 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0.887979 0.900820 0.906993 0.921327 0.928391 0.932999 0.955693 0.976970 0.991360 1.022483 1.037194 1.053093 1.068517 1.075631 1.087088 1.126993 1.137396 1.157587 1.180550 1.191660 1.195745 1.261757 1.266944 1.312398 1.362482 1.405754 1.508612 1.752530 1.775670 22.316489 22.450243 22.521561 22.558749 22.563166 22.571217 22.635849 22.647441 22.680187 22.693608 22.784984 41.549552 41.563929 29.117130 29.117009 15.962187 15.958828 15.958758 15.955980 15.955944 15.956146 15.955978 15.955066 15.954884 15.954509 15.955104 2.252158 2.772475 1.476908 1.509153 1.601731 1.605132 1.569197 1.522614 1.630923 1.471898 1.607460 1.603122 1.037202 1.089828 1.309656 1.454265 1.301071 1.381489 1.441570 1.143258 1.206876 1.280075 1.442368 1.107494 1.278579 1.271418 1.078747 1.681090 1.689116 1.457743 2.260881 1.194688 1.724988 2.255057 1.698241 1.379441 1.404204 1.875864 2.100934 1.265533 1.534294 1.247401 1.586006 1.308868 1.413919 1.260320 1.129044 1.269668 1.253001 1.428811 1.563292 1.089099 1.293765 1.735566 1.459888 1.178882 1.386108 1.551799 1.226130 1.268200 1.247000 1.645951 1.153018 1.193410 1.251312 1.588845 1.368652 1.845889 1.406016 1.897266 2.012935 1.478007 1.623489 1.800413 2.167004 1.769777 2.065290 1.775471 1.798581 1.793069 1.919406 2.033426 1.785105 1.893658 1.668635 1.905190 1.909703 2.044749 1.888209 1.831508 1.824256 2.035466 2.158813 2.171758 2.131812 3.134107 2.136529 1.870935 2.767684 2.489004 2.492733 2.836461 2.641644 2.711637 2.942265 2.989641 2.881271 2.820717 2.920309 3.019754 2.872214 3.082111 2.947355 2.919992 2.888102 2.613838 2.937056 2.757328 2.637214 2.624778 2.666669 2.729118 2.672865 2.674155 2.813716 2.868539 2.828040 2.770907 2.912186 2.974561 5.283419 5.290794 57.409575 57.406315 57.417156 57.407516 57.405716 57.378854 57.384542 57.401787 57.389764 57.392287 57.381591 105.843708 105.845709 5.743319828720D+02 PT1012.200S Fri Dec 1 10:08:49 2017 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 O O C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76886 -18.76706 -10.00233 -9.95367 -9.95257 -9.90961 -9.90061 -9.89971 -9.89911 -9.89864 -9.89728 -9.89270 -9.88638 -0.98153 -0.89420 -0.77184 -0.72959 -0.68173 -0.66598 -0.64901 -0.61882 -0.57038 -0.53887 -0.53261 -0.50312 -0.45565 -0.44321 -0.43164 -0.42452 -0.41077 -0.39682 -0.38920 -0.37397 -0.36517 -0.36081 -0.34909 -0.34482 -0.33260 -0.32753 -0.30692 -0.29381 -0.29306 -0.28992 -0.27519 -0.21919 -0.21887 -0.21321 -0.20782 -0.03252 -0.03039 0.02896 0.06402 0.08231 0.09883 0.10443 0.10742 0.11028 0.12224 0.13307 0.13738 0.13990 0.14409 0.15283 0.16272 0.16546 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85927 0.94857 0.92838 0.94126 1.23191 1.22349 0.17170 0.42858 0.40814 1.13244 0.85929 0.94729 0.92937 1.01923 1.03643 1.34271 0.27834 0.27930 0.46159 1.17473 0.81382 0.77258 0.43604 0.80343 0.72096 0.87976 -0.02031 0.02238 0.06823 1.17423 0.81409 0.72305 0.69425 0.86031 0.94674 0.88748 0.05875 0.27065 0.15778 1.17443 0.81418 0.74767 0.60621 0.82730 0.83238 0.92437 0.10582 0.10560 0.18730 1.17443 0.81418 0.74833 0.60297 0.69771 0.93423 0.95103 0.05302 0.16628 0.18099 1.17421 0.81429 0.72578 0.69477 0.93284 0.91300 0.88195 0.21627 0.19524 0.15654 1.17441 0.81401 0.75530 0.39904 0.88602 0.90067 0.78899 -0.09714 -0.22521 0.12636 1.17440 0.81405 0.75242 0.55419 0.90470 0.90860 0.79575 0.09072 0.20503 0.24341 1.17439 0.81403 0.75228 0.56415 0.92018 0.91026 0.78314 0.09754 0.16942 0.19698 1.17442 0.81415 0.75522 0.52000 0.91056 0.90767 0.78495 0.08560 0.07796 0.19296 1.17442 0.81414 0.75490 0.52550 0.90289 0.91258 0.78744 -0.00867 0.13298 0.23170 1.17442 0.81417 0.75473 0.53403 0.91984 0.89291 0.78972 0.14180 0.00937 0.21638 0.51032 0.26534 0.50670 0.25235 0.51604 0.25330 0.51589 0.27523 0.51602 0.27444 0.51602 0.25240 0.50775 0.26398 0.51185 0.27207 0.50654 0.24187 0.51694 0.25326 0.51239 0.21252 0.51647 0.26033 0.51639 0.26072 0.51620 0.25789 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.273750 -0.285972 0.328372 -0.587316 -0.325252 -0.323166 -0.704884 0.477534 -0.443283 -0.382360 -0.223488 -0.227861 -0.247382 0.224348 0.240949 0.230657 0.208883 0.209544 0.231583 0.228275 0.216075 0.251591 0.229804 0.275097 0.223205 0.222885 0.225912 0.00000 6.31288040e-01 6.89041159e-02 5.01225369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6046 0.1751 1.2740 2.0563 -64.6342 -74.6943 -79.6758 5.5875 2.0151 0.8276 8.3673 -1.6929 -6.6744 5.5875 2.0151 0.8276 24.6185 2.3265 8.6014 -7.6510 17.7425 24.3488 6.6271 2.7260 2.4180 -11.7112 -2647.4331 -503.4456 -322.5850 17.0617 -13.1485 -52.8946 -28.6153 30.7747 -44.4605 -554.4672 -569.0405 -142.7717 -9.2231 8.9485 -20.9412 0 -577.2425453 5.602E-9 3.06E-5 6.220867,-1.2586304,-4.9622366,4.1541739,1.4982027,0.6153034 C01 [X(C11H14O2)] 0.631288 0.0689041 0.5012254 @ -0.000079078 -0.000034416 0.000018364 -0.000049034 -0.000052650 -0.000026514 0.000121469 0.000027599 0.000054671 -0.000091101 0.000009638 -0.000022929 0.000002079 0.000026660 -0.000023609 -0.000015887 0.000017210 -0.000009960 0.000005061 0.000045981 -0.000034876 -0.000026394 -0.000111278 -0.000044462 0.000025584 0.000030970 0.000025709 -0.000009553 -0.000001156 -0.000007866 0.000007951 0.000002004 0.000017520 0.000020188 0.000023597 0.000001125 0.000012768 -0.000025192 -0.000001765 0.000006330 -0.000004495 0.000011256 -0.000019957 0.000011948 -0.000003150 0.000018803 0.000010284 -0.000006635 0.000003824 -0.000002830 0.000006920 0.000005694 0.000024173 -0.000002639 0.000013668 0.000025524 -0.000024522 -0.000006057 -0.000008614 0.000008776 0.000039295 0.000013224 0.000040419 0.000010225 -0.000004962 0.000013907 0.000009627 -0.000024350 0.000009161 0.000012940 0.000019567 -0.000018731 -0.000000579 -0.000017880 0.000017957 -0.000008452 0.000004269 -0.000006678 -0.000009414 -0.000004829 0.000008552 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000221904 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5834.inp" -scrdir="/scratch/" chk=000221904-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 000221904 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000210 0.000056 0.126635 0.033329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.1845784469 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334883 0.000000 1.483058 1.484128 0.000000 2.420040 2.458615 1.539127 0.000000 1.477972 2.412899 2.378592 3.639495 0.000000 2.416998 1.477747 2.373798 3.660295 1.562745 0.000000 2.486962 2.489926 1.535712 2.595326 3.131657 3.112044 0.000000 3.827402 3.154224 2.591606 1.523480 4.909045 4.576978 3.093051 0.000000 4.807660 4.501306 3.695588 2.552611 6.038438 5.874895 3.843681 1.418023 0.000000 4.567253 3.110956 3.198182 2.564406 5.330885 4.575811 3.665581 1.420797 2.439939 0.000000 6.129304 5.498098 4.899152 3.858684 7.273099 6.922405 4.876169 2.465008 1.414288 2.824830 0.000000 5.938442 4.426436 4.530708 3.862035 6.692752 5.854994 4.732177 2.460843 2.816851 1.412225 2.442628 0.000000 6.612106 5.472179 5.243503 4.375093 7.559249 6.918433 5.257462 2.851834 2.449132 2.453720 1.413198 1.415262 0.000000 2.545096 3.376775 2.138713 1.105018 3.978017 4.374435 2.900813 2.167361 2.626079 3.469076 4.038627 4.627991 4.861327 0.000000 2.617609 2.558424 2.127985 1.105730 3.681876 3.667773 3.497864 2.176702 3.266088 2.890456 4.484683 4.214787 4.869853 1.779295 0.000000 2.081987 3.148169 3.221598 4.224021 1.102094 2.240090 4.171597 5.594397 6.737740 6.027186 8.013497 7.421803 8.315486 4.497262 4.008134 0.000000 2.133867 3.190884 2.987368 4.374423 1.107022 2.222038 3.228948 5.578081 6.597859 6.042024 7.814391 7.346719 8.146827 4.582696 4.606646 1.803459 0.000000 3.165849 2.134702 2.954303 4.374776 2.223108 1.107161 3.165206 5.100315 6.336723 4.984226 7.280182 6.133704 7.196753 5.076911 4.570466 3.016954 2.377006 0.000000 3.181866 2.080662 3.234372 4.278165 2.241523 1.101713 4.157078 5.162987 6.533563 4.992316 7.538422 6.244822 7.419170 5.062527 4.018806 2.436354 2.996799 1.803313 0.000000 2.767742 3.441707 2.174849 2.837152 3.677842 4.021226 1.103764 3.366056 3.754302 4.249965 4.846584 5.235978 5.496364 2.713192 3.838325 4.638068 3.649913 4.131743 5.071778 0.000000 2.732082 2.749167 2.189377 3.543817 2.864078 2.846376 1.104453 4.132142 4.937382 4.527915 5.916606 5.574621 6.197931 3.860369 4.309148 3.960547 2.644441 2.582685 3.939901 1.790222 0.000000 3.440150 2.765262 2.177667 2.875874 4.031200 3.645693 1.102503 2.798299 3.472136 3.094370 4.246853 3.938491 4.450194 3.351716 3.818923 5.071732 4.187937 3.573379 4.604231 1.793136 1.792922 0.000000 4.766624 4.985802 3.913198 2.749641 6.129593 6.241514 4.017532 2.177317 1.097308 3.435256 2.177076 3.914150 3.440791 2.356744 3.495539 6.780948 6.620128 6.745194 6.962592 3.638375 5.110220 3.877907 0.000000 4.314002 2.442370 3.021608 2.759960 4.811155 3.835858 3.694254 2.173554 3.429971 1.095162 3.919957 2.182059 3.447832 3.825081 2.841709 5.453298 5.584083 4.260109 4.099240 4.490902 4.368387 3.244184 4.336650 0.000000 6.949248 6.517389 5.797180 4.730252 8.163275 7.915404 5.662074 3.454029 2.178579 3.920933 1.096123 3.438508 2.179823 4.713538 5.378645 8.903277 8.650669 8.258384 8.571605 5.464034 6.701014 5.060055 2.503134 5.016051 0.000000 6.651001 4.855954 5.239719 4.737843 7.229402 6.198655 5.442446 3.450616 3.913118 2.174991 3.436970 1.096276 2.179651 5.597768 4.978224 7.941843 7.890881 6.393039 6.464343 6.071694 6.159329 4.596373 5.010420 2.510525 4.346303 0.000000 7.695628 6.477318 6.309548 5.471011 8.612303 7.908022 6.239114 3.947787 3.443857 3.447083 2.181528 2.183839 1.095956 5.936171 5.943796 9.381883 9.179137 8.126106 8.383087 6.465959 7.138495 5.361502 4.347266 4.354512 2.514893 2.514411 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,4,8,3,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0886410 0.4318042 0.3951724 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= 5671 NPrTT= 28756 LenC2= 5333 LenP2D= 18356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.027699266622 -577.099993943263 -0.072294676641 -577.232025514964 -0.132031571701 -577.238241652331 -0.006216137367 -577.242466320418 -0.004224668087 -577.242530109249 -0.000063788831 -577.242542758667 -0.000012649418 -577.242545391497 -0.000002632831 -577.242575149940 -0.000029758443 -577.242575322856 -0.000000172916 -577.242575305432 0.000000017425 -577.242575346829 -0.000000041397 -577.242575349250 -0.000000002421 -577.242575349360 -0.000000000110 -577.242575349363 -0.000000000002 -577.242575349364 -0.000000000002 -577.242575349 16 5.743318356614e+02 -2.922150246497e+03 9.823912570396e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.12D+02 6.56D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 4.66D+01 1.50D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.18D-01 5.58D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 3.53D-05 6.26D-04. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 7.66D-09 8.29D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 4.74D-13 7.57D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.83D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.161 2.284 117.586 -11.017 0.963 78.127 249.907 2.820 234.482 -28.424 4.207 123.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.700S Fri Dec 1 10:13:56 2017 -18.76887 -18.76708 -10.00234 -9.95368 -9.95259 -9.90960 -9.90061 -9.89971 -9.89911 -9.89864 -9.89727 -9.89270 -9.88638 -0.98154 -0.89421 -0.77184 -0.72959 -0.68173 -0.66598 -0.64902 -0.61882 -0.57038 -0.53887 -0.53261 -0.50312 -0.45566 -0.44322 -0.43165 -0.42452 -0.41077 -0.39682 -0.38920 -0.37397 -0.36517 -0.36081 -0.34909 -0.34482 -0.33260 -0.32753 -0.30692 -0.29382 -0.29306 -0.28992 -0.27519 -0.21919 -0.21887 -0.21322 -0.20782 -0.03251 -0.03039 0.02895 0.06401 0.08231 0.09883 0.10443 0.10740 0.11028 0.12223 0.13307 0.13739 0.13988 0.14409 0.15283 0.16271 0.16545 0.17130 0.18322 0.18543 0.19242 0.20061 0.21009 0.22313 0.23080 0.23802 0.24069 0.25274 0.26091 0.28033 0.28175 0.29056 0.30404 0.30763 0.31660 0.32700 0.33265 0.34738 0.35215 0.36298 0.37352 0.37783 0.37919 0.38753 0.39722 0.41269 0.41825 0.42424 0.43404 0.44112 0.44888 0.45970 0.47994 0.50377 0.51314 0.54215 0.56986 0.58533 0.58972 0.62062 0.63677 0.65652 0.67929 0.71843 0.74652 0.78294 0.84521 0.85671 0.88798 0.90081 0.90699 0.92132 0.92838 0.93301 0.95569 0.97697 0.99135 1.02249 1.03720 1.05310 1.06851 1.07564 1.08707 1.12700 1.13739 1.15759 1.18055 1.19167 1.19575 1.26174 1.26694 1.31239 1.36246 1.40575 1.50861 1.75251 1.77565 22.31649 22.45023 22.52155 22.55875 22.56316 22.57121 22.63584 22.64744 22.68019 22.69361 22.78499 41.54954 41.56391 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.273619 -0.285875 0.328016 -0.587523 -0.325303 -0.323190 -0.704690 0.477873 -0.443444 -0.382447 -0.223457 -0.227906 -0.247364 0.224349 0.240960 0.230688 0.208903 0.209573 0.231616 0.228263 0.216077 0.251564 0.229838 0.275097 0.223190 0.222911 0.225901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.273619 -0.285875 0.328016 -0.122214 0.114287 0.117999 -0.008787 0.477873 -0.213605 -0.107350 -0.000267 -0.004995 -0.021463 0.00000 6.24536531e-01 2.04383760e-01 4.72047706e-01 1.58161043e+02 2.28390958e+00 1.17586351e+02 -1.10166803e+01 9.63248776e-01 7.81270242e+01 -12.1145 -9.6945 -1.2203 -0.0010 -0.0006 0.0003 12.8048 26.8729 59.6824 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 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 10.1292 25.3950 59.3063 88.1438 145.6224 215.4301 228.7400 247.2468 275.3499 345.8432 377.1262 404.3608 449.8411 500.0673 579.0574 616.1440 655.8348 689.9402 705.2948 733.8633 748.0755 780.6257 825.8132 829.4602 857.2874 901.4549 919.4492 925.1127 937.4636 974.0606 979.2497 987.3388 991.0082 996.1620 1028.4760 1056.8670 1087.8099 1098.7165 1107.9853 1166.4848 1170.8939 1184.0090 1189.8844 1211.7005 1238.2890 1258.4183 1309.8808 1311.0156 1323.7142 1342.2749 1381.3559 1383.0756 1439.0895 1449.4051 1460.0357 1466.2242 1484.7062 1485.5849 1496.3497 1591.3900 1614.7578 2983.4256 2994.7233 2999.9273 3007.6403 3068.0124 3068.7676 3089.7431 3093.3397 3106.8379 3114.5774 3123.7558 3137.4559 3151.5333 3163.1468 1.8591 3.7351 3.8815 4.3343 3.5376 1.3061 2.8938 2.9526 4.8931 2.0619 2.9007 2.8331 2.8917 3.8105 5.3803 6.0984 4.0425 5.9553 1.8785 5.5044 1.9028 3.3263 2.9385 1.2235 1.2475 2.1918 2.3230 1.6574 2.0908 7.6633 1.4016 4.3895 5.4965 1.3536 2.2038 1.6284 1.6659 2.0911 1.5966 1.1272 1.0550 1.1247 1.1236 2.4430 1.7914 2.2869 1.4735 1.2695 1.3267 1.4345 6.3522 1.2619 1.8152 1.2085 1.0596 1.0632 2.2810 1.0859 1.0849 6.0454 6.0659 1.0645 1.0413 1.0589 1.0600 1.1001 1.1011 1.1018 1.1014 1.0998 1.0863 1.0870 1.0927 1.0955 1.1009 0.0001 0.0014 0.0080 0.0198 0.0442 0.0357 0.0892 0.1063 0.2186 0.1453 0.2431 0.2729 0.3448 0.5614 1.0629 1.3640 1.0245 1.6702 0.5505 1.7466 0.6274 1.1943 1.1807 0.4960 0.5402 1.0494 1.1570 0.8357 1.0826 4.2839 0.7919 2.5212 3.1805 0.7914 1.3734 1.0717 1.1615 1.4873 1.1548 0.9036 0.8522 0.9289 0.9373 2.1133 1.6184 2.1337 1.4896 1.2856 1.3697 1.5228 7.1415 1.4222 2.2149 1.4958 1.3308 1.3467 2.9625 1.4120 1.4312 9.0204 9.3188 5.5825 5.5024 5.6149 5.6495 6.1008 6.1093 6.1972 6.2096 6.2546 6.2085 6.2495 6.3374 6.4110 6.4896 1.5366 0.3553 0.7616 1.3126 7.8298 0.6363 3.1919 2.7518 1.2293 2.5427 2.0230 0.1918 1.4400 27.6461 7.0035 0.8635 10.5599 0.8315 51.0385 8.4573 59.5891 18.0157 7.1484 1.4429 0.3176 18.4469 26.4844 9.5174 10.1899 12.8625 0.3077 55.6651 10.2845 3.7309 6.3766 9.4710 34.4526 87.9860 6.8168 7.2603 0.2244 0.2949 0.3557 5.9093 54.9222 25.2511 12.8999 1.2972 1.1703 12.8629 0.0940 36.3844 4.2826 8.0168 17.4771 4.1466 23.1285 0.5975 3.5473 0.7744 9.3102 30.7089 15.4135 115.4622 13.3639 5.0322 7.2172 61.0201 29.3874 14.7000 8.0024 1.6498 32.5609 24.3990 19.9178 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.05 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.04 0.19 0.02 0.03 -0.16 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.24 -0.20 0.39 -0.32 0.02 0.39 0.11 0.32 -0.28 -0.02 -0.18 -0.40 0.03 -0.02 -0.02 0.02 -0.01 -0.02 0.03 -0.03 0.00 -0.02 0.00 -0.06 0.01 0.00 0.07 -0.02 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