Gaussian 09 GINC-KIMIK2029 CBGUSER 000288057 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000288057.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 000288057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 12 12 12 5 12 11 21 11 6 16 17 6 8 9 8 10 11 13 10 14 15 18 19 20 1.3943 1.453 1.3848 0.9938 1.2118 1.3957 1.0146 1.0077 1.4304 1.386 1.4116 1.4096 1.4048 1.4676 1.0939 1.3921 1.0874 1.0953 1.0934 1.0931 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 6 6 16 1 1 6 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 3 1 1 1 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 21 16 17 17 6 8 8 5 9 9 10 11 11 7 13 13 10 14 14 9 15 15 3 7 7 18 19 20 19 20 20 113.5981 111.8835 116.506 118.1167 114.298 116.9314 121.2203 121.6354 119.6578 121.9277 118.3204 120.233 118.1155 121.6514 118.9443 120.6759 120.3767 120.0416 120.0491 119.9039 120.8169 119.1399 120.0431 118.4573 111.7469 129.7956 110.2053 110.1377 102.1248 111.3589 111.0506 111.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 21 21 16 16 17 17 1 1 8 8 1 1 6 6 4 4 5 5 10 10 11 11 8 8 11 11 8 8 10 10 6 6 14 14 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 12 12 12 11 11 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 6 8 18 19 20 3 7 5 9 5 9 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 9 15 9 15 2 3 2 3 7 15 7 15 106.4217 -78.7958 62.1565 -61.0951 -179.7738 -0.1567 179.9907 17.8749 -165.7138 159.8564 -23.7323 -9.53 173.9298 175.7107 -0.8295 -174.4346 4.9347 0.1012 179.4705 -175.3764 3.7728 1.081 -179.7698 0.3826 -178.9886 -179.7242 0.9045 -0.1226 179.7534 179.9881 -0.1358 -178.0371 2.1315 1.8544 -177.977 -0.6271 179.498 -179.7775 0.3475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3832 LenP2D= 13551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.60D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.01027 0.01192 0.01484 0.01747 0.01766 0.01861 0.01889 0.01898 0.02021 0.02057 0.02103 0.02125 0.02233 0.02296 0.05637 0.10008 0.10456 0.15108 0.15832 0.15983 0.16009 0.16038 0.16093 0.16172 0.16443 0.17041 0.22227 0.23393 0.23513 0.24878 0.24919 0.25305 0.25900 0.26850 0.32399 0.34177 0.34223 0.34362 0.34455 0.35013 0.35148 0.36103 0.39371 0.40632 0.41069 0.43925 0.44123 0.45255 0.45769 0.46465 0.46927 0.48078 0.48653 0.50621 0.51980 0.93848 RFO step: Lambda=-7.04200394D-08. 1 2 0.00042547 0.00000018 0.00000292 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.66509 2.76680 2.66912 1.87877 2.38272 2.61429 1.92259 1.91869 2.71742 2.64079 2.68619 2.69559 2.67931 2.78178 2.06761 2.65707 2.07162 2.06563 2.09174 2.09174 2.07847 2.04384 1.88093 2.07256 2.11645 2.09417 1.97809 2.19375 2.11134 2.06612 2.15104 2.06603 2.08793 2.05597 2.13929 2.09317 2.13290 2.05711 2.10780 2.07832 2.09707 2.10011 2.07930 2.10377 2.10523 1.97327 2.20468 1.93779 1.93762 1.84065 1.91107 1.91803 1.91773 3.14016 -0.00081 1.06703 -1.06323 -3.13947 0.00053 -3.14063 0.00013 3.14158 3.14141 -0.00034 0.00053 -3.14092 3.14154 0.00009 3.14040 -0.00110 -0.00054 3.14115 -3.14125 -0.00009 0.00019 3.14135 0.00070 -3.14099 -3.14086 0.00064 -0.00042 -3.14144 3.14114 0.00011 3.14020 -0.00092 -0.00135 3.14071 -0.00003 3.14099 -3.14119 -0.00017 0.00006 0.00003 -0.00004 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00005 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00011 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00005 0.00001 -0.00004 0.00002 -0.00007 0.00003 0.00015 0.00009 0.00006 0.00000 -0.00001 -0.00001 -0.00005 -0.00022 -0.00017 0.00023 0.00027 0.00001 -0.00003 0.00007 0.00002 0.00006 0.00010 0.00000 0.00004 -0.00007 -0.00004 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 0.00003 -0.00002 0.00001 0.00010 0.00007 -0.00006 -0.00005 -0.00005 0.00008 0.00002 -0.00001 0.00000 -0.00005 0.00007 -0.00001 0.00005 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00010 -0.00008 0.00004 -0.00020 0.00022 0.00003 0.00009 -0.00013 -0.00009 -0.00011 0.00021 0.00017 -0.00001 -0.00017 -0.00010 0.00008 0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00011 -0.00014 0.00003 0.00002 0.00004 -0.00006 -0.00003 -0.00025 0.00006 0.00018 -0.00017 0.00020 -0.00042 -0.00098 -0.00003 -0.00007 -0.00022 0.00004 -0.00003 -0.00009 -0.00041 0.00016 -0.00016 -0.00085 -0.00055 -0.00033 -0.00003 0.00077 0.00065 0.00018 0.00006 0.00038 0.00032 0.00006 0.00000 -0.00036 -0.00024 -0.00007 0.00005 0.00039 0.00015 0.00008 -0.00015 0.00007 -0.00001 0.00036 0.00028 -0.00024 0.00000 -0.00018 0.00005 0.00019 0.00011 -0.00006 -0.00005 -0.00001 0.00008 0.00004 0.00001 0.00001 -0.00007 0.00007 0.00000 0.00007 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00012 -0.00010 0.00004 -0.00009 0.00020 0.00001 0.00011 -0.00012 -0.00014 -0.00008 0.00021 0.00019 -0.00002 -0.00017 -0.00010 0.00009 0.00001 -0.00005 0.00008 -0.00003 -0.00002 -0.00002 0.00003 0.00012 -0.00015 0.00003 -0.00002 0.00008 -0.00006 0.00002 -0.00024 0.00002 0.00020 -0.00024 0.00023 -0.00027 -0.00088 0.00003 -0.00007 -0.00023 0.00003 -0.00008 -0.00031 -0.00058 0.00039 0.00012 -0.00084 -0.00058 -0.00026 -0.00001 0.00082 0.00075 0.00017 0.00010 0.00031 0.00028 0.00004 0.00001 -0.00037 -0.00030 -0.00008 -0.00001 0.00040 0.00014 0.00010 -0.00016 0.00005 -0.00007 0.00035 0.00023 -0.00023 0.00003 -0.00020 0.00006 2.66528 2.76692 2.66906 1.87872 2.38271 2.61438 1.92262 1.91869 2.71743 2.64072 2.68627 2.69559 2.67938 2.78176 2.06762 2.65708 2.07158 2.06561 2.09162 2.09165 2.07852 2.04375 1.88112 2.07258 2.11656 2.09405 1.97795 2.19367 2.11156 2.06631 2.15102 2.06586 2.08783 2.05606 2.13930 2.09312 2.13298 2.05709 2.10778 2.07830 2.09711 2.10023 2.07916 2.10380 2.10522 1.97335 2.20462 1.93781 1.93738 1.84067 1.91127 1.91779 1.91796 3.13989 -0.00169 1.06706 -1.06330 -3.13970 0.00056 -3.14071 -0.00018 3.14100 -3.14139 -0.00022 -0.00031 -3.14150 3.14128 0.00009 3.14122 -0.00035 -0.00036 3.14125 -3.14094 0.00019 0.00023 3.14136 0.00033 -3.14129 -3.14094 0.00063 -0.00002 -3.14130 3.14124 -0.00005 3.14026 -0.00099 -0.00100 3.14094 -0.00026 3.14101 -3.14139 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000019 0.001964 0.000425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 12 12 12 5 12 11 21 11 6 16 17 6 8 9 8 10 11 13 10 14 15 18 19 20 1.4103 1.4641 1.4124 0.9942 1.2609 1.3834 1.0174 1.0153 1.438 1.3974 1.4215 1.4264 1.4178 1.4721 1.0941 1.4061 1.0963 1.0931 1.1069 1.1069 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 6 6 16 1 1 6 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 3 1 1 1 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 21 16 17 17 6 8 8 5 9 9 10 11 11 7 13 13 10 14 14 9 15 15 3 7 7 18 19 20 19 20 20 117.1034 107.7692 118.7492 121.2637 119.987 113.3361 125.6928 120.9711 118.38 123.2455 118.3745 119.6294 117.7981 122.5725 119.9296 122.2064 117.8639 120.7679 119.0788 120.1533 120.3275 119.1354 120.5371 120.6211 113.0602 126.3187 111.027 111.0173 105.4613 109.4963 109.8948 109.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 21 21 16 16 17 17 1 1 8 8 1 1 6 6 4 4 5 5 10 10 11 11 8 8 11 11 8 8 10 10 6 6 14 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 5 5 12 12 12 11 11 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 6 8 18 19 20 3 7 5 9 5 9 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 9 15 9 15 2 3 2 3 7 15 7 179.9181 -0.0466 61.1361 -60.9188 -179.8786 0.0303 -179.9447 0.0076 179.9991 -180.0107 -0.0192 0.0306 -179.9613 179.9972 0.0053 179.9314 -0.063 -0.0308 179.9748 -179.9804 -0.0052 0.0112 179.9864 0.04 -179.9654 -179.9579 0.0368 -0.0238 -179.9913 179.974 0.0064 179.9204 -0.0529 -0.0774 179.9493 -0.0018 179.9653 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.039180 0.000000 5.230107 2.232842 0.000000 2.760282 6.349602 6.502649 0.000000 1.394312 4.769356 4.306338 2.443341 0.000000 2.407674 4.983080 5.136095 1.395716 1.430424 0.000000 3.695973 2.361749 2.428810 4.211915 2.408091 2.818485 0.000000 2.422469 3.659627 2.924524 3.718750 1.385975 2.459017 1.409602 0.000000 3.690928 4.111518 4.853237 2.454448 2.440154 1.411556 2.432062 2.827776 0.000000 4.177752 2.719689 3.661297 3.715407 2.787694 2.428558 1.404763 2.440169 1.392091 0.000000 4.889173 1.384846 1.211807 5.678718 3.737713 4.285924 1.467644 2.467954 3.783966 2.508202 0.000000 1.452973 6.686878 5.663155 3.542291 2.382697 3.353175 4.425879 3.134314 4.589987 5.010833 5.479070 0.000000 2.680160 4.034971 2.647675 4.601038 2.159741 3.452423 2.177851 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85947 0.93658 0.91137 1.16191 1.17197 1.11763 0.34180 0.32089 0.36051 1.13229 0.85947 0.94648 0.88055 0.99765 1.19995 1.27233 0.22155 0.42136 0.52579 1.13243 0.85925 0.96986 0.83643 1.27532 1.10491 1.03587 0.41714 0.23473 0.37380 1.15912 0.83125 0.82325 0.77165 0.95927 0.98742 1.19025 0.19722 0.16561 0.54471 1.17433 0.81395 0.76336 0.29927 0.85576 0.85891 0.85911 0.00441 -0.09736 0.21053 1.17441 0.81398 0.76907 0.33973 0.85347 0.93361 0.78078 -0.05013 -0.04424 0.18429 1.17425 0.81401 0.75070 0.41164 0.88790 0.92338 0.83953 -0.07378 -0.25447 0.24052 1.17433 0.81395 0.75019 0.56574 0.91918 0.95632 0.76043 0.12575 0.22279 0.22631 1.17429 0.81411 0.74574 0.52044 0.91362 0.92804 0.81007 0.03321 0.14878 0.26352 1.17438 0.81401 0.75396 0.55967 0.94807 0.92896 0.74138 0.10071 0.09727 0.21751 1.17455 0.81384 0.80793 0.18634 0.90125 0.83932 0.74381 0.13659 0.12059 0.17153 1.17435 0.81427 0.75102 0.67980 0.95109 0.88240 0.81085 0.19501 0.15185 0.11554 0.50840 0.21044 0.51799 0.24841 0.51082 0.21360 0.49347 0.18656 0.50308 0.20018 0.51839 0.25034 0.51833 0.25458 0.51604 0.25104 0.47206 0.14940 3.2861 2.2519 0.7882 4.0609 -55.5266 -64.6664 -72.9725 -2.5279 0.3457 -3.8809 8.8619 -0.2779 -8.5840 -2.5279 0.3457 -3.8809 -20.5075 19.1867 -12.3009 33.2216 22.8193 -2.1463 -9.9695 -5.2028 -1.7647 -11.5657 -1550.3834 -717.9694 -113.7403 -18.5677 -42.5269 2.0309 5.6015 -10.2376 10.2545 -460.6079 -366.3990 -162.5124 -29.5201 -5.8960 1.6850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167481 0.000000 5.270264 2.323586 0.000000 2.655358 6.433869 6.493216 0.000000 1.410307 4.851126 4.290905 2.423398 0.000000 2.379810 5.071939 5.146410 1.383425 1.437998 0.000000 3.777368 2.406399 2.440367 4.231672 2.444734 2.849152 0.000000 2.498305 3.714804 2.894540 3.708974 1.397444 2.467572 1.426444 0.000000 3.690641 4.196642 4.888140 2.467919 2.455859 1.421472 2.449593 2.833147 0.000000 4.229526 2.790584 3.712237 3.741555 2.824718 2.458144 1.417831 2.458606 1.406060 0.000000 4.980035 1.412439 1.260880 5.702207 3.770088 4.320493 1.472054 2.481976 3.814596 2.534652 0.000000 1.464128 6.547598 5.140070 4.118859 2.452374 3.726982 4.323165 2.897583 4.905325 5.143470 5.206743 0.000000 2.812002 4.037830 2.541626 4.607106 2.186272 3.473015 2.165812 1.094131 3.926645 3.435383 2.645598 2.621092 0.000000 4.555167 4.841911 5.851506 2.719980 3.449681 2.176477 3.443748 3.929385 1.096253 2.174238 4.705245 5.864849 5.022887 0.000000 5.322438 2.427149 4.017616 4.638027 3.917698 3.450605 2.171220 3.444854 2.175698 1.093083 2.757374 6.213576 4.327100 2.512125 0.000000 2.240946 7.102007 6.860227 1.017389 2.583367 2.074337 4.780976 3.976301 3.370921 4.531896 6.219760 3.627404 4.702358 3.728859 5.501651 0.000000 3.668355 6.883487 7.223929 1.015325 3.358282 2.098259 4.859377 4.554400 2.708726 4.102648 6.322824 5.130694 5.516554 2.534388 4.835334 1.760267 0.000000 2.128828 6.317642 4.768227 4.643560 2.767751 4.095625 4.243796 2.879825 5.133022 5.194480 4.957527 1.106903 2.408990 6.132955 6.219511 4.252800 5.642887 0.000000 2.128708 6.313083 4.765154 4.642392 2.766049 4.093660 4.240402 2.877313 5.130257 5.191136 4.953790 1.106903 2.407312 6.130151 6.215793 4.252562 5.641592 1.807846 0.000000 2.052320 7.642522 6.218577 4.514896 3.334815 4.431521 5.389916 3.970299 5.727610 6.121853 6.306302 1.099881 3.714904 6.607382 7.206307 3.806636 5.485014 1.806534 1.806345 0.000000 6.925840 0.994202 2.362144 7.381100 5.668746 6.008463 3.248210 4.432339 5.184011 3.778605 1.959727 7.151659 4.556569 5.834291 3.395918 8.010884 7.861312 6.850113 6.845352 8.251457 0.000000 1.5202528 0.6267804 0.4450929 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3835 LenP2D= 13503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.43D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.714041028066 -589.719855022737 -0.005813994672 -589.872743489991 -0.152888467254 -589.847182077485 0.025561412506 -589.936224005884 -0.089041928399 -589.943979415880 -0.007755409996 -589.944236076774 -0.000256660894 -589.944354443872 -0.000118367098 -589.944360292077 -0.000005848205 -589.944339725444 0.000020566633 -589.944339518875 0.000000206570 -589.944339879059 -0.000000360185 -589.944339919505 -0.000000040445 -589.944339932634 -0.000000013129 -589.944339934411 -0.000000001777 -589.944339934466 -0.000000000055 -589.944339934476 -0.000000000010 -589.944339934478 -0.000000000001 -589.944339934 18 5.877902934614e+02 -2.737238536539e+03 8.811138612523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29283537e+00 8.85962981e-01 3.10110427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008124252 0.002205771 -0.009157369 -0.014194008 0.028890760 0.002372769 -0.009386696 -0.073310233 -0.004372459 -0.003306798 -0.006466355 -0.007833478 -0.001239356 0.010582368 -0.005141394 0.006643609 -0.000958245 0.005010073 -0.006716035 -0.009024784 0.001013246 -0.002321304 -0.002586088 0.000411662 0.001044655 0.002503144 0.000591011 -0.008253787 0.011098065 0.000317731 0.008550949 0.048643005 0.002935403 0.008436711 -0.006099173 -0.008296879 -0.000919019 -0.000364743 -0.001024545 0.001774583 0.005559190 0.000773399 0.000772250 -0.001801820 -0.000423879 0.003376543 -0.007377338 0.000181184 0.000658268 0.012184451 0.002093946 -0.003869728 -0.005838091 0.005201269 0.002830087 0.001970361 0.008937364 0.003826554 -0.006105565 0.006764355 0.004168271 -0.003704681 -0.000353408 0.073310233 0.012924066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.961485380279 -589.961507630458 -0.000022250179 -589.961505492744 0.000002137713 -589.961508041420 -0.000002548676 -589.961508078422 -0.000000037002 -589.961508093877 -0.000000015455 -589.961508096455 -0.000000002578 -589.961508096533 -0.000000000078 -589.961508096545 -0.000000000013 -589.961508096541 0.000000000005 -589.961508097 10 5.872089648976e+02 -2.723797077704e+03 8.747881122273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.801232 -18.792296 -18.745024 -14.018098 -10.018438 -9.965083 -9.962332 -9.955870 -9.912563 -9.908951 -9.906909 -9.906582 -0.994916 -0.975406 -0.913350 -0.851390 -0.771654 -0.692884 -0.682737 -0.641912 -0.593243 -0.555351 -0.531617 -0.491361 -0.483474 -0.468934 -0.422108 -0.418089 -0.414553 -0.399404 -0.395173 -0.380699 -0.373247 -0.353886 -0.353302 -0.331140 -0.309171 -0.295900 -0.284387 -0.276599 -0.256205 -0.217322 -0.211968 -0.176088 -0.067963 -0.029203 0.025496 0.028227 0.054075 0.071601 0.087827 0.103569 0.121252 0.122268 0.145538 0.157411 0.160418 0.164591 0.166115 0.184015 0.197910 0.206348 0.226622 0.237351 0.250770 0.269130 0.276434 0.284368 0.290120 0.300204 0.303233 0.322526 0.347388 0.352455 0.364316 0.380823 0.385133 0.389376 0.396652 0.413676 0.422295 0.434828 0.435037 0.450940 0.457916 0.475548 0.495807 0.498891 0.531772 0.544327 0.603614 0.612222 0.632563 0.652106 0.667076 0.682936 0.685204 0.707969 0.752702 0.789550 0.789819 0.806889 0.825217 0.845637 0.846652 0.878581 0.927555 0.938722 0.960712 1.001902 1.039300 1.045858 1.053424 1.059481 1.088208 1.124397 1.145591 1.167990 1.233721 1.280996 1.325826 1.429489 1.485628 1.590531 1.734120 1.787924 22.249703 22.490599 22.510064 22.571922 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2.654558 2.630408 2.767463 2.955785 3.025127 2.838674 3.011021 2.933136 2.863023 2.860023 2.494683 2.882455 2.732862 2.850925 3.001110 2.961158 2.866034 2.749580 2.791897 2.772368 3.048997 3.486347 4.851405 5.230187 5.380258 57.411725 57.406466 57.390730 57.405992 57.406360 57.390596 57.399206 57.383024 80.070995 105.853622 105.841304 105.841213 5.872089648976D+02 PT1263.200S 2018-04-14T22:44:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.314399 -0.457428 -0.239749 -0.629741 0.257747 0.245036 0.286319 -0.514997 -0.351830 -0.335919 0.104247 -0.526174 0.281155 0.233597 0.275589 0.319963 0.296744 0.231278 0.227096 0.232924 0.378543 0.00000 -9.96508 -9.96233 -9.95587 -9.91256 -9.90895 -9.90691 -9.90658 -0.99492 -0.97541 -0.91335 -0.85139 -0.77165 -0.69288 -0.68274 -0.64191 -0.59324 -0.55535 -0.53162 -0.49136 -0.48347 -0.46893 -0.42211 -0.41809 -0.41455 -0.39940 -0.39517 -0.38070 -0.37325 -0.35389 -0.35330 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85943 0.93878 0.90599 1.11754 1.00663 1.31295 0.35384 0.20210 0.48347 1.13236 0.85939 0.95185 0.89415 0.98797 1.18173 1.27414 0.22077 0.42288 0.52426 1.13252 0.85919 0.97292 0.85801 1.28969 1.04975 1.03739 0.45424 0.23616 0.38774 1.15902 0.83140 0.81328 0.75417 0.96413 0.99363 1.19949 0.20200 0.21030 0.54113 1.17437 0.81397 0.76715 0.30225 0.82741 0.86914 0.85963 0.02196 -0.08090 0.21294 1.17440 0.81403 0.76864 0.32635 0.86122 0.91754 0.78868 -0.05780 -0.08998 0.18089 1.17427 0.81400 0.74807 0.44081 0.88069 0.91320 0.83976 -0.09356 -0.23147 0.23436 1.17430 0.81400 0.74455 0.57232 0.90224 0.95065 0.78555 0.09142 0.18663 0.26157 1.17430 0.81416 0.74381 0.52810 0.90201 0.91871 0.81818 0.04297 0.14926 0.27142 1.17439 0.81403 0.75293 0.56529 0.94296 0.91785 0.74700 0.10172 0.10193 0.22126 1.17464 0.81385 0.80437 0.24159 0.87349 0.83353 0.73353 0.13071 0.11549 0.18476 1.17435 0.81431 0.74853 0.68820 0.98040 0.68934 0.96320 0.22352 0.05901 0.18842 0.50918 0.21072 0.51435 0.26160 0.51207 0.21840 0.48547 0.17152 0.49473 0.19692 0.51116 0.25886 0.51116 0.25883 0.51321 0.24752 0.47437 0.14841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.313027 -0.449514 -0.277613 -0.668551 0.232079 0.316017 0.279882 -0.483229 -0.362926 -0.339375 0.094035 -0.529289 0.280101 0.224047 0.269524 0.343009 0.308351 0.229983 0.230010 0.239273 0.377213 0.00000 1.43362340e+00 5.59183195e-01 -1.08457947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6439 1.4213 -0.2757 3.9210 -56.4153 -61.0965 -73.3689 -2.5896 0.7633 -1.7465 7.2116 2.5304 -9.7420 -2.5896 0.7633 -1.7465 -32.0865 7.3826 -30.6171 41.6484 12.2936 -11.1930 -12.2081 -10.8396 -15.6495 -9.7077 -1504.1897 -806.6029 -112.8655 17.7993 -2.1549 -30.6315 46.2731 13.2767 66.7251 -431.9202 -361.1481 -179.5835 13.3556 12.2131 -13.3031 0 -589.9615081 3.502E-9 3.481E-5 5.361635,1.8813066,-7.2429416,-1.9252875,0.5674914,-1.2985157 C01 [X(C8H9N1O3)] 1.4336234 0.5591832 -0.1084579 @ 0.000058294 0.000009161 -0.000021749 0.000004500 -0.000069741 0.000006743 0.000013547 0.000049071 -0.000007376 -0.000009018 0.000039996 -0.000005031 -0.000155294 0.000044171 0.000037604 0.000074365 -0.000037404 -0.000013204 -0.000031875 -0.000049432 -0.000030597 0.000048876 -0.000005987 0.000002487 -0.000029118 0.000032049 -0.000012679 0.000027596 0.000019620 0.000026396 -0.000027834 -0.000002780 -0.000002253 -0.000061169 -0.000070414 0.000026820 -0.000006369 0.000001587 0.000010693 -0.000000706 -0.000014505 -0.000003526 -0.000003900 -0.000016380 -0.000000112 0.000007917 0.000010316 0.000010345 0.000011292 -0.000011577 0.000008036 0.000044549 0.000017245 0.000019886 0.000012683 0.000039970 -0.000022417 0.000012941 -0.000008235 -0.000022335 0.000008723 0.000023270 -0.000007730 158.09049999999996 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000288057 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31451.inp" -scrdir="/scratch/" chk=000288057-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 000288057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000257 0.000052 0.006271 0.001768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.208218e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.8384644644 138 324 138 44 44 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 21 21 21 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 0 158.09049999999996 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167482 0.000000 5.270264 2.323586 0.000000 2.655359 6.433869 6.493216 0.000000 1.410307 4.851127 4.290906 2.423398 0.000000 2.379810 5.071939 5.146411 1.383424 1.437998 0.000000 3.777369 2.406399 2.440367 4.231672 2.444735 2.849152 0.000000 2.498305 3.714805 2.894541 3.708974 1.397444 2.467572 1.426444 0.000000 3.690642 4.196642 4.888140 2.467919 2.455860 1.421472 2.449593 2.833147 0.000000 4.229526 2.790584 3.712236 3.741555 2.824719 2.458145 1.417831 2.458606 1.406060 0.000000 4.980036 1.412438 1.260881 5.702207 3.770089 4.320493 1.472054 2.481977 3.814595 2.534652 0.000000 1.464128 6.547598 5.140070 4.118859 2.452374 3.726982 4.323166 2.897583 4.905326 5.143470 5.206744 0.000000 2.812002 4.037830 2.541626 4.607105 2.186272 3.473014 2.165811 1.094131 3.926644 3.435382 2.645598 2.621093 0.000000 4.555167 4.841912 5.851506 2.719979 3.449680 2.176477 3.443748 3.929385 1.096253 2.174238 4.705244 5.864849 5.022886 0.000000 5.322438 2.427150 4.017617 4.638027 3.917698 3.450605 2.171221 3.444854 2.175697 1.093083 2.757375 6.213576 4.327100 2.512124 0.000000 2.240946 7.102008 6.860227 1.017389 2.583367 2.074337 4.780976 3.976301 3.370922 4.531896 6.219760 3.627404 4.702358 3.728858 5.501651 0.000000 3.668356 6.883488 7.223930 1.015325 3.358282 2.098259 4.859377 4.554400 2.708726 4.102648 6.322824 5.130695 5.516554 2.534387 4.835334 1.760267 0.000000 2.128827 6.317642 4.768227 4.643560 2.767751 4.095624 4.243796 2.879825 5.133022 5.194480 4.957527 1.106903 2.408990 6.132954 6.219511 4.252800 5.642887 0.000000 2.128708 6.313083 4.765154 4.642392 2.766048 4.093660 4.240402 2.877313 5.130257 5.191136 4.953790 1.106903 2.407312 6.130151 6.215792 4.252561 5.641592 1.807845 0.000000 2.052319 7.642523 6.218576 4.514896 3.334815 4.431521 5.389915 3.970298 5.727610 6.121853 6.306302 1.099880 3.714904 6.607382 7.206307 3.806636 5.485015 1.806533 1.806345 0.000000 6.925840 0.994201 2.362145 7.381100 5.668746 6.008463 3.248210 4.432340 5.184010 3.778605 1.959727 7.151659 4.556569 5.834291 3.395919 8.010883 7.861312 6.850114 6.845352 8.251457 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s6;s7s9;s2s3s7;s1;s8;s9;s10;s4;s4;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5202526 0.6267804 0.4450929 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= 4095 NPrTT= 21189 LenC2= 3835 LenP2D= 13503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.43D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.733308424015 -589.705735942300 0.027572481715 -589.863230513479 -0.157494571179 -589.840478753360 0.022751760119 -589.943257607064 -0.102778853704 -589.960710223947 -0.017452616883 -589.961211107666 -0.000500883719 -589.961423491424 -0.000212383758 -589.961445521755 -0.000022030331 -589.961447493081 -0.000001971325 -589.961480447925 -0.000032954844 -589.961480532806 -0.000000084881 -589.961480559117 -0.000000026310 -589.961480601303 -0.000000042187 -589.961480613335 -0.000000012032 -589.961480613774 -0.000000000438 -589.961480613794 -0.000000000021 -589.961480613788 0.000000000006 -589.961480614 18 5.872091179801e+02 -2.723797281531e+03 8.747882184723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 5.61D+02 1.91D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.40D+02 3.06D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 7.79D-01 1.71D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 5.91D-04 3.10D-03. 49 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 7.77D-08 3.98D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 5.92D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.49D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.192 11.417 123.078 0.002 -0.020 47.690 358.491 53.802 261.554 -0.011 -0.085 69.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.800S 2018-04-14T22:47:15.000+02:00 -18.80123 -18.79230 -18.74503 -14.01809 -10.01844 -9.96507 -9.96233 -9.95587 -9.91256 -9.90894 -9.90690 -9.90658 -0.99492 -0.97541 -0.91335 -0.85139 -0.77164 -0.69288 -0.68274 -0.64191 -0.59324 -0.55535 -0.53162 -0.49135 -0.48347 -0.46893 -0.42211 -0.41809 -0.41455 -0.39940 -0.39517 -0.38070 -0.37325 -0.35388 -0.35330 -0.33114 -0.30917 -0.29590 -0.28438 -0.27660 -0.25620 -0.21732 -0.21197 -0.17609 -0.06796 -0.02921 0.02550 0.02823 0.05407 0.07161 0.08783 0.10358 0.12124 0.12227 0.14554 0.15741 0.16042 0.16459 0.16611 0.18402 0.19790 0.20634 0.22664 0.23735 0.25077 0.26911 0.27648 0.28435 0.29012 0.30018 0.30319 0.32252 0.34741 0.35248 0.36432 0.38085 0.38515 0.38940 0.39659 0.41373 0.42229 0.43483 0.43507 0.45096 0.45797 0.47557 0.49578 0.49892 0.53181 0.54433 0.60361 0.61223 0.63262 0.65216 0.66708 0.68293 0.68520 0.70795 0.75271 0.78954 0.78981 0.80687 0.82523 0.84562 0.84666 0.87859 0.92756 0.93871 0.96067 1.00189 1.03925 1.04585 1.05343 1.05950 1.08818 1.12440 1.14557 1.16797 1.23371 1.28097 1.32575 1.42949 1.48564 1.59052 1.73411 1.78796 22.24971 22.49060 22.51007 22.57192 22.61024 22.66504 22.71940 22.78434 31.48656 41.47656 41.55233 41.56358 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 O O O N C C C C C C C C H H H H H H H H H -0.313049 -0.449519 -0.277607 -0.668501 0.232196 0.315966 0.280013 -0.483285 -0.362941 -0.339541 0.093976 -0.529321 0.280110 0.224080 0.269590 0.342998 0.308336 0.229990 0.230013 0.239283 0.377213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.313049 -0.072306 -0.277607 -0.017166 0.232196 0.315966 0.280013 -0.203175 -0.138861 -0.069951 0.093976 0.169965 0.00000 -1.45445213e+00 -5.13868450e-01 2.48568538e-03 1.67191713e+02 1.14171733e+01 1.23078458e+02 1.98380701e-03 -2.03477197e-02 4.76898526e+01 -7.5544 -5.9808 -0.0006 -0.0006 -0.0003 6.6293 67.5521 98.8058 110.5276 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 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 67.5431 98.8004 110.5253 142.9369 186.9446 228.3518 248.7237 319.4290 325.2510 336.5577 408.5958 453.4447 460.1392 511.7637 528.7123 534.6993 546.1709 577.2023 599.0116 685.3432 712.3856 752.5380 781.1887 825.7872 874.0586 898.7728 958.0940 994.5098 1026.9715 1035.3747 1116.6780 1130.0166 1151.9186 1165.7948 1204.9001 1270.6189 1317.6765 1346.2055 1404.1084 1438.3656 1459.5377 1464.7002 1475.7487 1529.3913 1579.5191 1606.4370 1627.4494 1641.0790 2966.1505 3055.7196 3126.4038 3132.2054 3164.5496 3179.9625 3534.3437 3554.3224 3703.0498 6.8039 3.9780 4.8203 4.9946 1.9599 3.7893 1.6103 3.6754 3.6789 7.9205 1.2954 5.6843 2.6692 5.1705 1.2136 1.5060 4.3353 4.9083 1.8793 5.8862 4.8181 3.8995 4.7455 1.5500 6.4244 1.4604 1.3584 7.1909 1.5727 2.6885 1.2609 1.6860 1.2580 1.3747 3.4606 1.5284 1.8585 3.9940 3.7402 1.4393 3.3211 1.0486 1.0938 3.7274 7.3682 1.6427 3.9198 4.2504 1.0325 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