Gaussian 09 GINC-KIMIK2123 CBGUSER 000020274 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.9793699999999 0 1 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23ICCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9466.inp" -scrdir="/scratch/" chk=000020274.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 2.1383 1.5306 1.5303 1.0966 1.0967 1.5304 1.0968 1.0967 1.5301 1.0971 1.0972 1.5282 1.0973 1.0972 1.521 1.0966 1.0965 1.0956 1.0958 1.0945 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 2 2 2 2 2 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 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 111.2069 109.7383 109.631 109.4465 109.5351 107.1954 111.3348 109.4706 109.6488 109.6265 109.4899 107.1772 113.3585 109.413 109.095 108.9532 109.0654 106.7428 111.131 109.286 109.4162 110.0997 109.8906 106.9202 113.5498 109.315 109.3267 108.6483 108.9543 106.827 110.6628 109.3822 109.2711 110.0658 110.0538 107.3379 110.8513 110.8867 110.3489 108.2942 108.1899 108.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 -178.6747 59.9556 -57.3566 -57.4348 -178.8045 63.8833 60.046 -61.3237 -178.6359 -178.7305 -56.9061 59.5316 59.8589 -178.3168 -61.879 -57.3951 64.4292 -179.1331 -178.3786 59.9146 -56.8467 -57.0998 -178.8066 64.4321 60.2107 -61.4962 -178.2574 -177.0513 -55.5597 61.055 60.8678 -177.6406 -61.0258 -55.2969 66.1947 -177.1905 -179.0636 59.915 -58.1893 -57.8325 -178.8539 63.0418 59.6822 -61.3392 -179.4435 -60.0778 60.2447 -179.9155 178.059 -61.6185 58.2213 62.0227 -177.6548 -57.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2887 LenP2D= 10060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.01D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00362 0.00364 0.00367 0.00392 0.00484 0.03475 0.03482 0.03546 0.03553 0.03701 0.04185 0.04802 0.04829 0.04834 0.04875 0.04956 0.05446 0.05540 0.05597 0.07949 0.08297 0.08414 0.08432 0.08462 0.11812 0.12001 0.12173 0.12259 0.12262 0.12275 0.15937 0.15995 0.16001 0.16080 0.16484 0.20587 0.21887 0.21906 0.21953 0.22057 0.23850 0.27988 0.29370 0.29384 0.29634 0.30000 0.33485 0.33905 0.33986 0.33998 0.34007 0.34026 0.34042 0.34054 0.34061 0.34071 0.34139 0.34169 0.34273 0.34297 0.34351 0.36081 RFO step: Lambda=-1.02094557D-07. 1 2 3 0.00138372 0.00000131 0.00000000 0.00000200 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.21164 2.92291 2.92034 2.09716 2.09716 2.93239 2.09694 2.09697 2.92159 2.09795 2.09795 2.89351 2.09118 2.09117 2.91784 2.09600 2.09602 2.08084 2.08084 2.09092 2.09090 2.08903 1.97367 1.90737 1.90747 1.90792 1.90788 1.85584 1.96044 1.90720 1.90716 1.91350 1.91359 1.85917 1.97508 1.90929 1.90939 1.90583 1.90581 1.85455 1.93673 1.91219 1.91215 1.91807 1.91812 1.86522 1.97078 1.90526 1.90527 1.91211 1.91224 1.85453 1.95867 1.81573 1.81585 1.96935 1.96929 1.92311 1.93710 1.93721 1.94628 1.87808 1.88118 1.88121 -3.14053 1.01511 -1.01289 -1.01108 -3.13863 1.11656 1.01319 -1.11436 3.14083 -3.14011 -1.01099 1.01390 1.01393 -3.14013 -1.11524 -1.01088 1.11825 -3.14005 -3.14108 1.02102 -1.01995 -1.01712 -3.13821 1.10401 1.01813 -1.10296 3.13926 -3.14057 -1.00922 1.01109 1.01156 -3.14028 -1.11996 -1.00940 1.12195 -3.14092 3.14123 1.09664 -1.09723 -1.02431 -3.06890 1.02041 1.02361 -1.02098 3.06833 -1.04177 1.04595 -3.13944 3.11392 -1.08155 1.01624 1.08584 -3.10963 -1.01184 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00032 -0.00003 -0.00002 -0.00009 -0.00009 0.00012 -0.00009 -0.00009 -0.00002 -0.00008 -0.00008 -0.00002 -0.00007 -0.00008 -0.00001 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00014 -0.00001 -0.00003 -0.00007 -0.00005 0.00001 0.00012 -0.00012 -0.00013 0.00009 0.00007 -0.00005 0.00011 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00009 0.00005 0.00004 0.00002 0.00005 -0.00010 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00026 -0.00023 -0.00025 -0.00027 -0.00024 -0.00026 -0.00025 -0.00021 -0.00023 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 -0.00027 -0.00028 -0.00028 -0.00029 -0.00019 -0.00031 -0.00010 -0.00021 -0.00032 -0.00012 -0.00022 -0.00033 -0.00013 -0.00022 -0.00020 -0.00025 -0.00026 -0.00024 -0.00029 -0.00020 -0.00018 -0.00023 -0.00009 -0.00010 -0.00006 -0.00009 -0.00010 -0.00007 -0.00005 -0.00007 -0.00003 -0.00014 -0.00009 -0.00013 -0.00015 -0.00010 -0.00014 -0.00012 -0.00007 -0.00011 0.00006 0.00002 0.00003 0.00003 0.00003 0.00032 0.00004 0.00002 0.00001 0.00006 0.00007 -0.00035 0.00006 0.00006 -0.00006 0.00007 0.00007 0.00008 0.00006 0.00003 0.00005 0.00009 -0.00029 0.00010 0.00003 0.00002 0.00007 0.00010 -0.00024 0.00009 0.00011 -0.00008 -0.00003 0.00017 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00013 -0.00003 -0.00009 -0.00008 -0.00010 0.00017 -0.00002 0.00010 0.00008 -0.00009 -0.00008 0.00002 -0.00023 0.00026 0.00023 -0.00008 0.00000 -0.00015 0.00011 0.00004 -0.00022 0.00003 0.00003 0.00002 -0.00092 -0.00072 -0.00104 -0.00102 -0.00082 -0.00114 -0.00083 -0.00063 -0.00095 -0.00084 -0.00085 -0.00084 -0.00078 -0.00079 -0.00078 -0.00094 -0.00096 -0.00095 -0.00059 -0.00055 -0.00069 -0.00069 -0.00065 -0.00079 -0.00054 -0.00051 -0.00065 -0.00030 -0.00036 -0.00024 -0.00027 -0.00033 -0.00021 -0.00033 -0.00039 -0.00026 -0.00029 -0.00041 -0.00015 -0.00030 -0.00042 -0.00016 -0.00020 -0.00031 -0.00005 -0.00082 -0.00068 -0.00078 -0.00087 -0.00074 -0.00084 -0.00080 -0.00066 -0.00076 0.00038 -0.00001 0.00002 -0.00006 -0.00005 0.00044 -0.00005 -0.00007 -0.00001 -0.00002 -0.00001 -0.00037 -0.00001 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00028 0.00010 0.00002 0.00000 0.00006 0.00012 -0.00018 0.00008 0.00011 -0.00013 -0.00004 0.00019 0.00012 -0.00002 -0.00006 -0.00006 -0.00002 0.00004 0.00025 -0.00014 -0.00022 0.00001 -0.00003 0.00012 0.00008 0.00007 0.00004 -0.00011 -0.00009 0.00001 -0.00032 0.00030 0.00027 -0.00005 0.00006 -0.00023 0.00014 0.00007 -0.00023 0.00004 0.00000 -0.00002 -0.00118 -0.00095 -0.00128 -0.00129 -0.00106 -0.00140 -0.00108 -0.00085 -0.00118 -0.00110 -0.00111 -0.00111 -0.00104 -0.00105 -0.00105 -0.00123 -0.00124 -0.00124 -0.00077 -0.00086 -0.00080 -0.00089 -0.00098 -0.00091 -0.00076 -0.00084 -0.00078 -0.00052 -0.00056 -0.00049 -0.00053 -0.00056 -0.00050 -0.00053 -0.00056 -0.00049 -0.00038 -0.00051 -0.00021 -0.00039 -0.00052 -0.00022 -0.00025 -0.00038 -0.00008 -0.00096 -0.00078 -0.00091 -0.00103 -0.00084 -0.00097 -0.00092 -0.00073 -0.00087 4.21202 2.92290 2.92036 2.09710 2.09711 2.93283 2.09689 2.09690 2.92158 2.09794 2.09794 2.89313 2.09116 2.09115 2.91777 2.09600 2.09601 2.08085 2.08084 2.09089 2.09087 2.08905 1.97338 1.90747 1.90748 1.90792 1.90794 1.85596 1.96026 1.90728 1.90727 1.91337 1.91355 1.85936 1.97521 1.90926 1.90933 1.90577 1.90579 1.85459 1.93698 1.91205 1.91193 1.91808 1.91809 1.86534 1.97086 1.90533 1.90532 1.91200 1.91215 1.85454 1.95835 1.81603 1.81613 1.96930 1.96935 1.92288 1.93725 1.93728 1.94604 1.87811 1.88118 1.88119 3.14148 1.01416 -1.01417 -1.01237 -3.13969 1.11517 1.01211 -1.11521 3.13965 -3.14121 -1.01210 1.01279 1.01289 -3.14118 -1.11629 -1.01210 1.11701 -3.14129 3.14133 1.02016 -1.02075 -1.01801 -3.13918 1.10310 1.01737 -1.10380 3.13848 -3.14109 -1.00978 1.01061 1.01103 -3.14085 -1.12046 -1.00993 1.12139 -3.14141 3.14086 1.09613 -1.09744 -1.02470 -3.06942 1.02019 1.02337 -1.02136 3.06825 -1.04273 1.04518 -3.14035 3.11289 -1.08239 1.01527 1.08492 -3.11036 -1.01270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.003705 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.794803e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 2.2287 1.5467 1.5454 1.1098 1.1098 1.5518 1.1097 1.1097 1.546 1.1102 1.1102 1.5312 1.1066 1.1066 1.5441 1.1092 1.1092 1.1011 1.1011 1.1065 1.1065 1.1055 -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 = -0.0001|-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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 2 2 2 2 2 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 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 113.0827 109.284 109.2897 109.3158 109.3133 106.3316 112.325 109.2747 109.2723 109.6354 109.6407 106.5224 113.164 109.394 109.3999 109.1961 109.195 106.2581 110.9665 109.5605 109.5579 109.8972 109.9002 106.8691 112.9174 109.1636 109.1642 109.5559 109.5631 106.257 112.2237 104.0335 104.0408 112.8352 112.8321 110.1863 110.9879 110.9939 111.5133 107.6059 107.7835 107.7856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 180.061 58.1614 -58.0342 -57.9304 -179.83 63.9744 58.0515 -63.8482 179.9562 -179.9152 -57.9253 58.0921 58.094 -179.9161 -63.8986 -57.9189 64.071 -179.9116 180.0294 58.4999 -58.439 -58.2764 -179.8059 63.2551 58.3346 -63.195 179.8661 -179.9416 -57.8242 57.9314 57.9578 -179.9248 -64.1692 -57.8343 64.283 -179.9613 179.9795 62.8329 -62.8667 -58.6886 -175.8351 58.4652 58.6487 -58.4978 175.8025 -59.6888 59.9287 -179.8767 178.4144 -61.9681 58.2265 62.2139 -178.1686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.9793699999999 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2.541770 3.109935 6.840246 7.069972 1.806041 0.000000 9.827014 4.281880 5.312543 2.841457 6.717186 2.198231 7.814739 1.106470 4.813120 4.472076 5.196333 5.491607 2.614721 3.161858 7.067191 6.839947 3.108352 2.548944 7.822257 8.025107 0.000000 9.828221 4.282619 5.314869 2.843415 6.718238 2.198296 7.817004 1.106454 4.471123 4.813426 5.496708 5.197848 3.166419 2.615843 6.839069 7.068334 2.547307 3.108420 8.028672 7.824564 1.785809 0.000000 10.489828 4.778218 6.095343 3.539013 7.350552 2.204103 8.626246 1.105467 4.937314 4.935644 6.262346 6.262669 3.817805 3.818114 7.455455 7.454580 2.530574 2.529099 8.825277 8.826192 1.787035 1.787047 0.000000 9.4799901 0.1976995 0.1953382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2871 LenP2D= 10000. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.12D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -286.530836560868 -286.594119854222 -0.063283293354 -286.767656105580 -0.173536251358 -286.768143406261 -0.000487300681 -286.770985300395 -0.002841894134 -286.771030685197 -0.000045384802 -286.771033588322 -0.000002903126 -286.771033815915 -0.000000227593 -286.771033818880 -0.000000002965 -286.771033819876 -0.000000000996 -286.771033819898 -0.000000000022 -286.771033820 11 2.775809881129e+02 -1.349287107342e+03 4.398307111593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20344931. IVT= 57113 IEndB= 57113 NGot= 4160749568 MDV= 4141370020 LenX= 4141370020 LenY= 4141357258 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.21680165e-01 -2.91838776e-01 -1.90516320e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017663800 0.005363043 0.000184548 -0.002723692 -0.007051527 -0.000287196 0.001907222 0.005189595 -0.000175320 -0.002655433 0.003950699 0.000072422 0.002199153 -0.001457123 -0.000164091 0.002338424 0.001372637 0.000450404 -0.019979074 -0.006464836 0.000044615 -0.002661056 -0.000601754 -0.000350859 0.000576838 0.005378184 0.005783810 0.000565185 0.005272702 -0.005863978 -0.000935642 -0.005360600 -0.006004441 -0.001150680 -0.005407093 0.005937482 0.000041985 -0.005779624 -0.005860819 -0.000343977 -0.005348448 0.006258320 0.001037419 0.003820384 0.004723168 0.000830001 0.004238686 -0.004584639 0.001673176 0.006259891 0.005307187 0.001224560 0.005459855 -0.006110911 0.005428861 -0.000540570 -0.005501526 0.005353103 -0.000975057 0.005460202 -0.001851524 -0.005523132 -0.005064150 -0.001416016 -0.004593812 0.005850626 -0.007122633 0.002797899 -0.000104855 0.019979074 0.005133160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -286.776239965962 -286.776268590245 -0.000028624282 -286.776268389821 0.000000200424 -286.776268794947 -0.000000405126 -286.776268807863 -0.000000012916 -286.776268809798 -0.000000001935 -286.776268809860 -0.000000000062 -286.776268809862 -0.000000000001 -286.776268810 8 2.771473765494e+02 -1.338948253607e+03 4.349098829934e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20343428. IVT= 57113 IEndB= 57113 NGot= 4160749568 MDV= 4141370020 LenX= 4141370020 LenY= 4141357258 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= 6216 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 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 -9.944936 -9.908138 -9.901982 -9.895093 -9.891413 -9.891160 -9.881800 -0.742257 -0.714996 -0.675578 -0.631316 -0.589498 -0.547044 -0.526852 -0.515530 -0.440224 -0.415946 -0.388858 -0.382336 -0.379778 -0.357011 -0.342432 -0.339651 -0.309933 -0.308149 -0.301426 -0.288734 -0.285620 -0.278085 -0.270339 -0.221385 -0.220845 -0.067733 0.037802 0.039965 0.043950 0.083102 0.085540 0.103308 0.110827 0.117979 0.138905 0.138953 0.145836 0.158229 0.166090 0.172551 0.175946 0.177150 0.177585 0.189081 0.192289 0.195011 0.213556 0.235692 0.236743 0.242854 0.248408 0.274872 0.280801 0.295876 0.298979 0.303947 0.310263 0.323032 0.357222 0.358277 0.361844 0.403819 0.426751 0.430204 0.442071 0.468245 0.485326 0.499502 0.509307 0.546223 0.628160 0.726942 0.764589 0.782717 0.805334 0.849587 0.901301 0.951697 0.965650 0.980627 0.986361 0.999978 1.011818 1.055573 1.081644 1.087443 1.094205 1.115182 1.145578 1.152476 1.162515 1.186792 1.186951 1.241091 1.351665 1.490665 12.473102 22.465874 22.540606 22.582584 22.617809 22.646252 22.666181 22.676838 15.958918 15.957871 15.958251 15.958199 15.959138 15.958122 15.957723 1.299374 1.298676 1.242397 1.063307 1.131100 1.296276 1.249449 1.220858 0.828358 0.864061 1.053682 0.937616 1.071371 1.073901 1.018443 1.192479 1.084964 1.071388 1.155312 1.056466 1.162605 1.020356 1.338662 0.586873 0.547492 1.166435 0.292569 0.231896 0.485512 0.974658 0.979536 0.854687 0.953939 0.974697 1.090695 1.148683 0.815727 1.167009 1.132946 1.153421 0.883858 1.190760 1.044232 1.098555 1.136568 1.167759 1.323080 1.304320 1.663664 1.390773 1.392186 1.241621 1.168400 1.181169 1.048699 1.615621 1.224471 1.658175 1.321579 1.453057 1.851893 2.103169 2.224285 1.243876 2.285302 2.432884 2.509534 2.601412 1.105808 2.165918 1.486827 1.772659 1.139932 1.729470 1.949479 2.950575 2.970355 3.118500 2.890061 2.379559 3.115386 3.083057 2.962679 2.497063 2.572512 2.595191 2.660569 2.481615 2.545708 2.545883 2.535945 2.808219 2.575607 2.583075 2.668782 2.780611 2.762297 57.410388 57.406671 57.405165 57.398597 57.385641 57.376803 57.370721 2.771473765494D+02 PT416.900S 2017-04-26T22:58:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I C C C C C C C H H H H H H H H H H H H H H H 0.044436 -0.379109 -0.377823 -0.357352 -0.312934 -0.368720 -0.813886 -0.698383 0.199494 0.199486 0.200026 0.201260 0.193410 0.191555 0.232312 0.231836 0.199416 0.200906 0.286118 0.285890 0.211467 0.211625 0.218970 0.00000 -9.89116 -9.88180 -0.74226 -0.71500 -0.67558 -0.63132 -0.58950 -0.54704 -0.52685 -0.51553 -0.44022 -0.41595 -0.38886 -0.38234 -0.37978 -0.35701 -0.34243 -0.33965 -0.30993 -0.30815 -0.30143 -0.28873 -0.28562 -0.27809 -0.27034 -0.22138 -0.22084 -0.06773 0.03780 0.03996 0.04395 0.08310 0.08554 0.10331 0.11083 0.11798 0.13891 0.13895 0.14584 0.15823 0.16609 0.17255 0.17595 0.17715 0.17759 0.18908 0.19229 0.19501 0.21356 0.23569 0.23674 0.24285 0.24841 0.27487 0.28080 0.29588 0.29898 0.30395 0.31026 0.32303 0.35722 0.35828 0.36184 0.40382 0.42675 0.43020 0.44207 0.46825 0.48533 0.49950 0.50931 0.54622 0.62816 0.72694 0.76459 0.78272 0.80533 0.84959 0.90130 0.95170 0.96565 0.98063 0.98636 0.99998 1.01182 1.05557 1.08164 1.08744 1.09420 1.11518 1.14558 1.15248 1.16252 1.18679 1.18695 1.24109 1.35167 1.49066 12.47310 22.46587 22.54061 22.58258 22.61781 22.64625 22.66618 22.67684 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 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 -9.94494 -9.90814 -9.90198 -9.89509 -9.89141 -9.89116 -9.88180 -0.74226 -0.71500 -0.67558 -0.63132 -0.58950 -0.54704 -0.52685 -0.51553 -0.44022 -0.41595 -0.38886 -0.38234 -0.37978 -0.35701 -0.34243 -0.33965 -0.30993 -0.30815 -0.30143 -0.28873 -0.28562 -0.27809 -0.27034 -0.22138 -0.22084 -0.06773 0.03780 0.03996 0.04395 0.08310 0.08554 0.10331 0.11083 0.11798 0.13891 0.13895 0.14584 0.15823 0.16609 0.17255 0.17595 0.17715 0.17759 0.18908 0.19229 0.19501 0.21356 0.23569 0.23674 0.24285 0.24841 0.27487 0.28080 0.29588 0.29898 0.30395 0.31026 0.32303 0.35722 0.35828 0.36184 0.40382 0.42675 0.43020 0.44207 0.46825 0.48533 0.49950 0.50931 0.54622 0.62816 0.72694 0.76459 0.78272 0.80533 0.84959 0.90130 0.95170 0.96565 0.98063 0.98636 0.99998 1.01182 1.05557 1.08164 1.08744 1.09420 1.11518 1.14558 1.15248 1.16252 1.18679 1.18695 1.24109 1.35167 1.49066 12.47310 22.46587 22.54061 22.58258 22.61781 22.64625 22.66618 22.67684 0.00024 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.06609 -0.09122 0.17146 0.30570 0.32034 -0.19753 -0.00637 0.03348 0.00001 0.00003 -0.01583 0.00090 -0.07172 -0.05853 -0.00030 -0.02962 -0.05353 0.00077 -0.03807 -0.00006 -0.00898 0.00002 -0.01993 0.00157 0.00000 -0.15802 0.01781 0.00001 0.01928 -0.03943 -0.01233 0.00595 0.03169 0.04136 0.02183 -0.01460 -0.00792 -0.00687 0.00005 0.01146 0.00248 0.03462 0.00575 -0.00020 -0.03135 0.02972 0.00004 -0.00848 0.00042 0.01945 -0.00930 0.00004 0.00005 -0.01688 0.00029 -0.02541 -0.00010 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-0.40390 0.11003 1.12297 0.07040 -0.84310 0.00572 -0.00140 0.05053 0.12683 0.10584 -0.64197 0.00262 0.81124 -0.64619 -0.51576 -0.00010 0.33456 0.17396 -0.55020 -1.03730 -0.38433 -0.65048 -0.00273 -0.10969 0.07018 -0.26553 0.00353 1.96421 0.02617 0.00252 -0.59623 0.00508 -0.01376 1.20548 0.37891 -1.22485 -0.12352 0.17855 0.11322 -0.11517 -0.06870 0.04113 0.04077 -0.05499 0.07788 0.06703 0.00106 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03595 0.95282 0.80164 0.97077 1.05770 0.47612 0.73175 0.86074 0.02967 0.03382 0.04294 1.17431 0.81423 0.72458 0.61883 0.85536 0.87757 0.91830 0.04435 0.13858 0.19880 1.17432 0.81423 0.72501 0.62079 0.84832 0.88072 0.91946 0.04672 0.14188 0.19713 1.17432 0.81424 0.72511 0.61209 0.85709 0.87752 0.91513 0.04047 0.13835 0.19640 1.17431 0.81423 0.72665 0.60698 0.83708 0.88416 0.93603 0.00929 0.12578 0.18112 1.17431 0.81428 0.72460 0.60721 0.85212 0.87952 0.91756 0.04525 0.14287 0.19729 1.17448 0.81417 0.72506 0.83337 0.74812 0.86874 0.95932 0.13658 0.19862 0.32923 1.17426 0.81436 0.72494 0.68466 0.88077 0.90206 0.91639 0.16233 0.20289 0.23161 0.51324 0.29367 0.51324 0.29368 0.51306 0.29060 0.51306 0.29060 0.51335 0.29819 0.51335 0.29817 0.51179 0.26234 0.51179 0.26234 0.51405 0.28991 0.51404 0.28991 0.51041 0.20258 0.51040 0.20260 0.51086 0.27913 0.51087 0.27908 0.51126 0.27171 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 I C C C C C C C H H H H H H H H H H H H H H H 0.006105 -0.364911 -0.368587 -0.350716 -0.295628 -0.355022 -0.787681 -0.694280 0.193094 0.193080 0.196340 0.196343 0.188455 0.188482 0.225870 0.225864 0.196048 0.196047 0.287014 0.287000 0.210007 0.210048 0.217029 0.00000 -1.03293942e+00 -3.27576799e-01 9.43935843e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6255 -0.8326 0.0240 2.7544 -83.5000 -66.9271 -66.6509 -2.5960 0.1306 0.0218 -11.1407 5.4322 5.7084 -2.5960 0.1306 0.0218 -280.0378 -17.5442 2.5103 -65.6261 -3.8413 1.1718 -72.1356 -7.3180 0.7376 -0.0936 -5700.9524 -236.4093 -135.6520 -49.8015 15.7963 -93.0160 1.6137 15.0055 1.0275 -919.4764 -935.3539 -54.9791 -0.2897 4.7898 -33.2500 0 -286.7762688 5.37E-9 3.511E-5 -8.2828296,4.0387413,4.2440882,-1.9300268,0.097085,0.0162257 C01 [X(C7H15I1)] -1.0329394 -0.3275768 0.0094394 @ 0.000013873 0.000035437 0.000001518 0.000029477 0.000074060 0.000004303 -0.000141770 -0.000108467 0.000007027 -0.000000026 -0.000009748 0.000000700 0.000167868 -0.000005550 -0.000002570 -0.000000898 -0.000017376 0.000008069 -0.000009340 0.000085149 0.000007363 0.000029781 -0.000018464 -0.000011470 -0.000010220 -0.000011473 -0.000000783 0.000007430 -0.000007341 0.000003775 0.000007860 0.000015450 -0.000006441 0.000012923 0.000013487 -0.000002835 -0.000003961 0.000006333 -0.000010057 0.000004356 -0.000004166 0.000003968 -0.000004080 -0.000011120 0.000013752 -0.000001550 -0.000013377 -0.000012777 -0.000013253 0.000007461 0.000008627 -0.000004538 0.000004056 -0.000007469 -0.000038144 -0.000031860 0.000004896 -0.000029762 -0.000033734 -0.000012286 -0.000010241 0.000010056 -0.000000931 -0.000002573 -0.000003180 -0.000003427 -0.000003213 0.000024368 0.000007050 210.9793699999999 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23ICCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000020274 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.9793699999999 0 1 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23ICCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10138.inp" -scrdir="/scratch/" chk=000020274-Freq.chk nprocshared=8 mem=31GB #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 000020274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000045 0.006515 0.002345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.046865e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 340.1147279275 111 247 111 32 32 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 23 23 23 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 0 210.9793699999999 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23ICCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.711905 0.000000 4.573453 1.546737 0.000000 7.093926 1.545377 2.579702 0.000000 3.145318 2.573670 1.551754 3.960040 0.000000 8.288799 2.580328 3.963255 1.546039 5.153965 0.000000 2.228702 3.924792 2.540241 5.119943 1.531178 6.467479 0.000000 9.642530 3.958989 5.155254 2.575556 6.498031 1.544056 7.695492 0.000000 5.776952 1.109770 2.181227 2.180446 2.797230 2.810190 4.215263 4.248651 0.000000 5.777704 1.109771 2.181301 2.180414 2.798284 2.808777 4.215674 4.248311 1.776462 0.000000 4.873271 2.181019 1.109654 2.809283 2.190094 4.251004 2.771010 5.273448 3.095983 2.534548 0.000000 4.873911 2.180998 1.109667 2.808252 2.190172 4.251188 2.771564 5.272563 2.535290 3.096027 1.778499 0.000000 7.293040 2.181770 2.809161 1.110189 4.252997 2.179787 5.239695 2.802053 3.096834 2.537249 2.581622 3.132584 0.000000 7.293625 2.181844 2.810563 1.110186 4.253312 2.179768 5.240931 2.801060 2.536205 3.096862 3.136351 2.582018 1.776276 0.000000 3.267189 2.806146 2.186857 4.248839 1.106604 5.274183 2.173110 6.678460 2.572754 3.128227 3.102707 2.542587 4.787035 4.444661 0.000000 3.266844 2.805622 2.186820 4.249104 1.106600 5.273426 2.173145 6.678640 3.125846 2.573325 2.542862 3.102741 4.445942 4.787554 1.777594 0.000000 8.331331 2.805609 4.248911 2.178597 5.266535 1.109156 6.645600 2.181935 2.578510 3.128653 4.783137 4.441934 3.093584 2.533758 5.151247 5.447385 0.000000 8.331874 2.806462 4.248599 2.178610 5.267262 1.109163 6.645401 2.182034 3.132228 2.577894 4.439902 4.783032 2.533015 3.093582 5.450259 5.151206 1.774617 0.000000 2.714734 4.282884 2.847046 5.321099 2.205817 6.723716 1.101130 7.858604 4.810619 4.464858 2.626142 3.179965 5.207641 5.508693 3.109948 2.542059 7.069416 6.838286 0.000000 2.714848 4.283330 2.847275 5.321083 2.205782 6.724455 1.101134 7.858647 4.465422 4.811405 3.179560 2.626989 5.506539 5.208849 2.541770 3.109936 6.840247 7.069973 1.806041 0.000000 9.827014 4.281880 5.312543 2.841457 6.717186 2.198231 7.814740 1.106470 4.813120 4.472077 5.196332 5.491607 2.614722 3.161858 7.067191 6.839947 3.108352 2.548944 7.822258 8.025108 0.000000 9.828221 4.282620 5.314869 2.843416 6.718239 2.198296 7.817005 1.106455 4.471123 4.813427 5.496708 5.197848 3.166420 2.615843 6.839069 7.068334 2.547307 3.108420 8.028672 7.824565 1.785810 0.000000 10.489827 4.778218 6.095343 3.539012 7.350552 2.204102 8.626246 1.105467 4.937313 4.935643 6.262345 6.262669 3.817805 3.818113 7.455454 7.454579 2.530573 2.529098 8.825278 8.826192 1.787035 1.787047 0.000000 C7H15I 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 0 210.9793699999999 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23ICCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 9.4799892 0.1976995 0.1953382 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= 3003 NPrTT= 14226 LenC2= 2871 LenP2D= 10000. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.12D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -286.556295337993 -286.610509797080 -0.054214459087 -286.771838518154 -0.161328721074 -286.772489127330 -0.000650609176 -286.776190391763 -0.003701264432 -286.776259580905 -0.000069189142 -286.776263833665 -0.000004252760 -286.776264172857 -0.000000339191 -286.776264177544 -0.000000004687 -286.776264178889 -0.000000001345 -286.776264178905 -0.000000000017 -286.776264178908 -0.000000000002 -286.776264179 12 2.771474014240e+02 -1.338948320148e+03 4.349099266179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20343616. IVT= 57301 IEndB= 57301 NGot= 4160749568 MDV= 4141369832 LenX= 4141369832 LenY= 4141357070 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749223 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20340911. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.51D-15 1.39D-09 XBig12= 1.60D+02 7.65D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.51D-15 1.39D-09 XBig12= 1.72D+01 8.24D-01. 69 vectors produced by pass 2 Test12= 3.51D-15 1.39D-09 XBig12= 3.27D-02 2.31D-02. 67 vectors produced by pass 3 Test12= 3.51D-15 1.39D-09 XBig12= 1.16D-05 4.23D-04. 24 vectors produced by pass 4 Test12= 3.51D-15 1.39D-09 XBig12= 7.49D-10 3.40D-06. 2 vectors produced by pass 5 Test12= 3.51D-15 1.39D-09 XBig12= 2.45D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 303 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.441 11.808 78.345 -0.006 -0.005 68.035 200.929 30.449 130.011 -0.020 -0.015 114.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.500S 2017-04-26T22:59:09.000+02:00 -9.94493 -9.90814 -9.90198 -9.89509 -9.89141 -9.89116 -9.88180 -0.74226 -0.71499 -0.67558 -0.63131 -0.58950 -0.54704 -0.52685 -0.51553 -0.44022 -0.41595 -0.38886 -0.38233 -0.37978 -0.35701 -0.34243 -0.33965 -0.30993 -0.30815 -0.30142 -0.28873 -0.28562 -0.27809 -0.27034 -0.22139 -0.22084 -0.06773 0.03778 0.03998 0.04395 0.08310 0.08554 0.10331 0.11083 0.11798 0.13891 0.13896 0.14584 0.15823 0.16609 0.17255 0.17594 0.17715 0.17759 0.18908 0.19229 0.19501 0.21355 0.23569 0.23674 0.24285 0.24841 0.27487 0.28080 0.29587 0.29897 0.30394 0.31026 0.32303 0.35722 0.35828 0.36184 0.40382 0.42675 0.43020 0.44207 0.46824 0.48533 0.49950 0.50931 0.54622 0.62816 0.72692 0.76459 0.78268 0.80532 0.84959 0.90130 0.95170 0.96565 0.98063 0.98636 0.99998 1.01182 1.05557 1.08164 1.08744 1.09420 1.11518 1.14558 1.15247 1.16252 1.18679 1.18695 1.24109 1.35167 1.49067 12.47313 22.46588 22.54061 22.58259 22.61781 22.64626 22.66619 22.67684 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 I C C C C C C C H H H H H H H H H H H H H H H 0.006122 -0.364894 -0.368560 -0.350698 -0.295616 -0.355029 -0.787682 -0.694276 0.193081 0.193069 0.196329 0.196333 0.188443 0.188472 0.225859 0.225855 0.196050 0.196049 0.287010 0.286996 0.210007 0.210047 0.217032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I C C C C C C C 0.006122 0.021257 0.024102 0.026218 0.156098 0.037071 -0.213677 -0.057190 0.00000 1.04685720e+00 2.79740645e-01 -2.07990587e-04 1.50441023e+02 1.18077210e+01 7.83447863e+01 -6.00296868e-03 -4.71159511e-03 6.80346839e+01 -10.9260 -0.0004 -0.0003 -0.0003 7.9401 9.1057 35.0815 58.8774 64.5981 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 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 35.0336 58.8649 64.5430 97.2067 126.7954 135.1961 148.1321 197.9314 229.3895 301.4078 387.7524 454.8971 582.0554 723.4982 731.8366 746.9896 806.0465 888.6638 888.9337 976.5228 995.7148 1011.2059 1043.4497 1050.1000 1067.6275 1080.7895 1115.0265 1186.0086 1193.7670 1225.9954 1238.8587 1266.6535 1282.7115 1288.3358 1293.0167 1295.9254 1326.4323 1346.8983 1355.2209 1389.1575 1445.8056 1462.5969 1463.7884 1468.4186 1475.1574 1476.8377 1482.9097 1488.3350 2953.5979 2957.3294 2963.8708 2970.3701 2972.0292 2989.8960 2995.3526 3001.7267 3019.0466 3037.1236 3051.1022 3058.1968 3068.5914 3071.9498 3136.2171 3.1184 4.1679 1.7646 2.4723 1.8147 4.9252 2.1322 4.0063 1.1169 3.1929 3.7946 2.8918 4.4689 1.0651 1.0766 1.1355 1.1973 1.2524 1.8261 1.1698 4.7785 3.5092 1.0478 3.3799 2.5204 2.3856 2.3642 1.7778 1.1992 1.4220 1.2684 1.2435 1.0406 1.2984 1.1312 1.0836 1.3746 1.4978 1.6349 1.2160 1.1044 1.0754 1.0687 1.0740 1.0771 1.0424 1.0846 1.0897 1.0590 1.0588 1.0589 1.0584 1.0368 1.0977 1.0595 1.1006 1.1035 1.1046 1.0561 1.1043 1.1008 1.0993 1.1104 0.0023 0.0085 0.0043 0.0138 0.0172 0.0530 0.0276 0.0925 0.0346 0.1709 0.3361 0.3526 0.8920 0.3285 0.3397 0.3733 0.4583 0.5827 0.8502 0.6573 2.7913 2.1141 0.6722 2.1959 1.6926 1.6418 1.7318 1.4734 1.0069 1.2593 1.1469 1.1754 1.0088 1.2697 1.1143 1.0722 1.4249 1.6010 1.7691 1.3826 1.3602 1.3554 1.3492 1.3644 1.3810 1.3396 1.4053 1.4222 5.4429 5.4560 5.4808 5.5021 5.3960 5.7814 5.6008 5.8429 5.9262 6.0032 5.7927 6.0852 6.1071 6.1122 6.4352 0.3834 0.3647 0.1673 0.0863 0.0150 0.8879 0.0207 0.5542 0.0003 1.7498 4.6177 0.1989 30.3653 12.3337 5.3852 6.4878 0.0005 3.0714 4.5888 0.1277 4.7820 0.3152 2.1719 6.8875 2.4635 0.7659 17.7899 0.0000 20.1847 0.6759 37.5814 0.7904 0.0723 15.1455 0.1977 0.4298 4.9899 0.0399 3.1119 10.1768 3.3603 0.0592 0.6801 1.8922 1.4012 12.6789 3.7660 25.5114 2.4144 0.5329 9.6740 126.9842 35.3040 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