Gaussian 09 GINC-KIMIK2124 CBGUSER 000020108 EM64L-G09RevD.01 27-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 154.10839999999996 0 1 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11309.inp" -scrdir="/scratch/" chk=000020108.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 000020108 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 6 8 17 7 9 18 8 9 9 12 8 12 10 13 14 11 15 16 19 20 21 22 23 24 25 1.4424 1.3865 1.0137 1.4294 1.4118 1.0136 1.3544 1.3427 1.3428 1.3428 1.3544 1.3429 1.5166 1.0959 1.0961 1.5164 1.0962 1.0962 1.0952 1.0953 1.0944 1.0954 1.0954 1.0945 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 9 8 9 8 1 1 1 10 10 13 2 2 2 11 11 15 1 1 3 2 2 3 6 6 6 19 19 20 7 7 7 22 22 23 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 8 17 17 9 18 18 9 12 12 10 13 14 13 14 14 11 15 16 15 16 16 3 5 5 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 5 25 25 123.7567 119.5629 116.6804 122.8492 120.6689 116.4817 114.3319 113.3662 114.3245 110.1378 110.1596 110.1914 109.1885 109.0766 108.045 110.1458 110.4519 110.4009 108.8777 108.9897 107.9205 117.6187 117.6725 124.7088 116.6575 116.7073 126.6351 111.0558 111.0532 110.441 107.7739 108.2044 108.1964 111.08 111.0841 110.4441 107.7685 108.1786 108.1667 126.6335 116.6883 116.6783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 17 17 17 6 6 17 17 9 9 9 18 18 18 7 7 18 18 9 9 8 8 12 12 9 9 12 12 8 8 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 9 9 9 9 12 12 8 8 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 13 14 10 13 14 3 5 3 5 11 15 16 11 15 16 3 4 3 4 1 5 2 4 2 3 5 25 1 3 4 25 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 179.1017 -60.3975 58.7198 -1.0031 119.4977 -121.385 0.0443 -179.9995 -179.8536 0.1025 179.1014 58.7946 -60.485 -1.053 -121.3599 119.3605 -0.0418 179.9989 -179.8934 0.1473 179.9692 0.0164 -179.9715 -0.0168 179.9679 0.0132 -0.0091 -179.9955 -179.9658 -0.013 0.0092 179.9956 -59.9185 59.9949 -179.9677 178.9981 -61.0885 58.9489 61.1328 -178.9538 -58.9164 -59.9398 60.0034 -179.9743 61.3116 -178.7452 -58.723 178.8005 -61.2563 58.766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4512 LenP2D= 15352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.91D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00548 0.01130 0.01302 0.01391 0.01411 0.01536 0.01870 0.02054 0.02125 0.02317 0.02421 0.02448 0.02449 0.04513 0.04559 0.05551 0.05569 0.05587 0.05611 0.05750 0.05752 0.08735 0.09326 0.12706 0.12733 0.15262 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16245 0.21574 0.21874 0.21991 0.22052 0.22981 0.24770 0.24982 0.25188 0.25962 0.29926 0.30738 0.33912 0.34110 0.34116 0.34135 0.34177 0.34198 0.34206 0.34212 0.34303 0.34304 0.35777 0.37913 0.39639 0.44185 0.45353 0.45376 0.47728 0.50207 0.50939 0.54108 0.55897 0.56434 0.58748 RFO step: Lambda=-1.95998190D-06. 1 2 0.00080146 0.00000051 0.00000033 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.77977 2.58337 1.93018 2.77858 2.58362 1.93028 2.59611 2.59611 2.62472 2.57165 2.62468 2.57144 2.90638 2.09249 2.09193 2.90681 2.09205 2.09262 2.08964 2.08981 2.08568 2.08964 2.08982 2.08563 2.06906 2.16388 2.10006 2.01925 2.16455 2.10048 2.01815 1.99365 1.98671 1.98634 1.92547 1.90998 1.90838 1.93152 1.93226 1.85483 1.92584 1.90879 1.91046 1.93177 1.93104 1.85454 2.06414 2.02766 2.19139 2.06475 2.02751 2.19093 1.94157 1.94198 1.92129 1.89296 1.88225 1.88172 1.94144 1.94187 1.92117 1.89287 1.88250 1.88195 2.21735 2.03275 2.03308 3.12665 -1.02740 0.99764 -0.01803 2.11110 -2.14704 -0.00184 3.14026 -3.14047 0.00163 3.12649 0.99758 -1.02761 -0.01865 -2.14755 2.11044 -0.00187 3.13993 -3.14007 0.00173 -3.14132 -0.00028 -3.14143 -0.00007 -3.14157 0.00025 -0.00011 3.14142 3.14144 0.00040 -0.00018 3.14147 -1.05662 1.05616 3.14116 3.11019 -1.06021 1.02479 1.05822 -3.11218 -1.02718 -1.05636 1.05614 3.14128 1.05892 -3.11176 -1.02662 3.10992 -1.06077 1.02438 0.00004 0.00015 -0.00006 0.00031 0.00001 -0.00008 -0.00052 -0.00055 0.00006 -0.00018 0.00009 -0.00006 -0.00015 -0.00008 -0.00008 -0.00024 -0.00010 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 0.00000 -0.00001 -0.00005 0.00006 -0.00011 -0.00007 0.00018 0.00018 -0.00021 -0.00011 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00004 0.00004 0.00001 0.00010 -0.00003 -0.00006 -0.00005 -0.00004 0.00009 0.00004 0.00004 0.00006 -0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00008 -0.00005 -0.00006 -0.00007 0.00011 -0.00004 -0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00012 0.00016 -0.00006 0.00033 0.00028 -0.00005 -0.00010 0.00008 0.00060 -0.00009 0.00043 -0.00003 -0.00030 -0.00009 -0.00009 -0.00037 -0.00013 -0.00013 -0.00015 -0.00015 -0.00004 -0.00016 -0.00016 -0.00004 0.00002 0.00012 -0.00019 0.00007 0.00021 -0.00049 0.00028 0.00002 -0.00001 -0.00008 0.00007 -0.00018 -0.00017 0.00012 0.00012 0.00004 0.00005 -0.00028 -0.00029 0.00021 0.00020 0.00010 -0.00004 -0.00004 0.00008 -0.00005 0.00016 -0.00011 -0.00010 -0.00012 0.00013 0.00009 0.00000 0.00000 -0.00011 -0.00013 0.00015 0.00011 -0.00001 -0.00001 0.00011 -0.00004 -0.00007 -0.00002 0.00006 -0.00009 -0.00005 0.00002 -0.00013 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00013 0.00007 -0.00004 -0.00014 0.00006 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00005 0.00008 0.00004 0.00006 -0.00012 -0.00015 -0.00014 -0.00004 -0.00006 -0.00005 -0.00022 -0.00024 -0.00023 0.00016 0.00014 0.00015 0.00015 0.00020 -0.00007 0.00079 -0.00028 -0.00013 -0.00095 -0.00104 -0.00007 -0.00020 0.00007 -0.00002 -0.00029 -0.00015 -0.00016 -0.00057 -0.00020 -0.00020 -0.00013 -0.00011 -0.00028 -0.00013 -0.00011 -0.00026 0.00005 -0.00011 -0.00024 0.00034 -0.00065 -0.00031 0.00096 0.00057 -0.00084 -0.00033 -0.00030 0.00010 0.00002 0.00001 -0.00001 0.00021 -0.00067 -0.00008 -0.00003 0.00022 0.00024 0.00035 0.00050 -0.00015 -0.00035 -0.00009 -0.00023 0.00031 0.00034 0.00035 0.00032 -0.00038 -0.00033 -0.00035 0.00039 0.00040 0.00041 -0.00032 -0.00046 -0.00048 0.00063 -0.00023 -0.00040 -0.00030 -0.00042 -0.00010 -0.00055 -0.00067 -0.00035 0.00014 -0.00038 0.00038 -0.00014 -0.00034 -0.00013 -0.00049 -0.00042 -0.00020 -0.00057 -0.00017 0.00006 -0.00010 0.00013 -0.00034 0.00024 0.00010 -0.00015 -0.00018 0.00007 -0.00006 0.00008 0.00034 -0.00023 0.00013 -0.00001 -0.00015 -0.00017 -0.00017 -0.00008 -0.00010 -0.00010 -0.00034 -0.00036 -0.00036 -0.00025 -0.00012 -0.00020 -0.00065 -0.00052 -0.00060 0.00007 0.00020 0.00012 0.00027 0.00036 -0.00013 0.00112 0.00000 -0.00019 -0.00105 -0.00096 0.00052 -0.00030 0.00050 -0.00004 -0.00059 -0.00024 -0.00025 -0.00093 -0.00033 -0.00033 -0.00028 -0.00026 -0.00032 -0.00029 -0.00027 -0.00030 0.00006 0.00002 -0.00043 0.00041 -0.00044 -0.00080 0.00123 0.00059 -0.00085 -0.00041 -0.00023 -0.00008 -0.00016 0.00012 0.00011 0.00025 -0.00062 -0.00036 -0.00032 0.00042 0.00045 0.00045 0.00046 -0.00019 -0.00027 -0.00014 -0.00006 0.00020 0.00024 0.00023 0.00045 -0.00030 -0.00032 -0.00035 0.00028 0.00027 0.00056 -0.00021 -0.00047 -0.00049 0.00074 -0.00026 -0.00048 -0.00031 -0.00036 -0.00019 -0.00060 -0.00065 -0.00048 0.00010 -0.00038 0.00038 -0.00010 -0.00036 -0.00025 -0.00042 -0.00045 -0.00034 -0.00051 -0.00017 0.00004 -0.00008 0.00013 -0.00031 0.00022 0.00009 -0.00014 -0.00016 0.00007 -0.00006 0.00008 0.00031 -0.00021 0.00012 -0.00001 -0.00018 -0.00023 -0.00022 0.00000 -0.00005 -0.00005 -0.00046 -0.00051 -0.00050 -0.00029 -0.00017 -0.00025 -0.00087 -0.00076 -0.00083 0.00023 0.00034 0.00027 2.78003 2.58373 1.93005 2.77970 2.58362 1.93009 2.59505 2.59516 2.62524 2.57135 2.62518 2.57139 2.90579 2.09225 2.09168 2.90588 2.09172 2.09230 2.08936 2.08956 2.08536 2.08935 2.08955 2.08533 2.06912 2.16389 2.09963 2.01966 2.16411 2.09969 2.01938 1.99424 1.98586 1.98593 1.92524 1.90990 1.90822 1.93165 1.93237 1.85508 1.92522 1.90843 1.91014 1.93220 1.93148 1.85499 2.06461 2.02747 2.19111 2.06461 2.02744 2.19113 1.94181 1.94221 1.92175 1.89266 1.88192 1.88137 1.94172 1.94214 1.92172 1.89266 1.88203 1.88146 2.21810 2.03249 2.03260 3.12634 -1.02776 0.99745 -0.01864 2.11045 -2.14753 -0.00174 3.13988 -3.14009 0.00152 3.12613 0.99733 -1.02802 -0.01910 -2.14790 2.10994 -0.00204 3.13997 -3.14015 0.00186 3.14155 -0.00007 -3.14134 -0.00021 3.14145 0.00031 -0.00017 3.14149 -3.14143 0.00019 -0.00006 3.14146 -1.05680 1.05593 3.14094 3.11019 -1.06027 1.02475 1.05776 -3.11269 -1.02768 -1.05665 1.05596 3.14103 1.05805 -3.11252 -1.02745 3.11015 -1.06042 1.02465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000099 0.003082 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815597e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 6 8 17 7 9 18 8 9 9 12 8 12 10 13 14 11 15 16 19 20 21 22 23 24 25 1.471 1.3671 1.0214 1.4704 1.3672 1.0215 1.3738 1.3738 1.3889 1.3609 1.3889 1.3607 1.538 1.1073 1.107 1.5382 1.1071 1.1074 1.1058 1.1059 1.1037 1.1058 1.1059 1.1037 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 8 7 7 9 8 9 8 1 1 1 10 10 13 2 2 2 11 11 15 1 1 3 2 2 3 6 6 6 19 19 20 7 7 7 22 22 23 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 8 17 17 9 18 18 9 12 12 10 13 14 13 14 14 11 15 16 15 16 16 3 5 5 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 5 25 25 123.981 120.3244 115.6944 124.0195 120.3489 115.6313 114.228 113.8301 113.8087 110.3211 109.434 109.3421 110.6681 110.7105 106.2738 110.3427 109.3654 109.4615 110.6824 110.6402 106.2571 118.2667 116.1762 125.5571 118.3013 116.1677 125.5311 111.2436 111.2671 110.0819 108.4585 107.8449 107.8149 111.236 111.2611 110.0747 108.4532 107.8591 107.8281 127.045 116.4683 116.4867 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 8 17 17 17 6 6 17 17 9 9 9 18 18 18 7 7 18 18 9 9 8 8 12 12 9 9 12 12 8 8 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 9 9 9 9 12 12 8 8 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 13 14 10 13 14 3 5 3 5 11 15 16 11 15 16 3 4 3 4 1 5 2 4 2 3 5 25 1 3 4 25 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 179.1438 -58.8656 57.1607 -1.0333 120.9572 -123.0165 -0.1055 179.9236 -179.9358 0.0932 179.1347 57.1573 -58.8775 -1.0683 -123.0457 120.9195 -0.1073 179.9046 -179.913 0.0989 180.0158 -0.0162 -179.9906 -0.0037 180.0013 0.0142 -0.0064 179.99 -180.0087 0.0227 -0.0104 179.9932 -60.5399 60.5134 179.9755 178.2009 -60.7458 58.7163 60.6318 -178.3149 -58.8528 -60.525 60.5123 179.9823 60.6717 -178.291 -58.821 178.1853 -60.7774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688938 0.000000 2.344809 2.344538 0.000000 4.093031 2.345260 2.399454 0.000000 2.345450 4.092898 2.399571 2.399620 0.000000 1.442413 4.994632 2.815926 5.038963 3.699932 0.000000 4.968840 1.429448 2.789577 3.680996 5.013912 4.853122 0.000000 1.386532 3.556839 1.354427 2.706499 1.354399 2.495123 4.143265 0.000000 3.537875 1.411808 1.342658 1.342770 2.681090 4.157072 2.495173 2.266219 0.000000 2.426310 6.511117 4.304724 6.423672 4.751906 1.516622 6.323165 3.757539 5.637261 0.000000 6.485083 2.415799 4.281737 4.743910 6.406332 6.315957 1.516449 5.628951 3.767664 7.755398 0.000000 3.538384 3.538156 2.681010 1.342780 1.342853 4.761234 4.739078 2.266265 2.244167 5.963893 5.952448 0.000000 2.090750 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2.750760 7.044976 4.776819 6.761430 4.891741 2.195590 7.018276 4.059040 6.091953 1.105790 8.503146 6.163932 3.113935 2.552886 6.684908 6.465846 2.616158 7.986212 0.000000 2.750947 7.064316 4.791199 6.775196 4.896435 2.195955 7.039834 4.066767 6.108108 1.105882 8.521492 6.172853 2.553523 3.114364 6.466815 6.730278 2.605199 8.006235 1.794468 0.000000 3.425113 7.066290 4.979357 7.280997 5.764360 2.179274 6.716588 4.648660 6.352152 1.103692 8.106068 6.934632 2.521584 2.522946 6.176536 6.202690 3.666941 8.072162 1.785750 1.785483 0.000000 7.045953 2.750753 4.778058 4.891398 6.762222 7.018350 2.195695 6.092968 4.059201 8.502915 1.105788 6.164022 6.465371 6.684675 2.552845 3.113847 7.987569 2.616701 9.136475 8.975503 8.714982 0.000000 7.065457 2.751075 4.792650 4.896149 6.776089 7.040038 2.196085 6.109315 4.067123 8.521424 1.105885 6.172996 6.729924 6.466674 3.114286 2.553463 8.007671 2.605577 8.975677 9.169906 8.734407 1.794409 0.000000 7.067768 3.424859 4.980790 5.764114 7.282201 6.717022 2.179365 6.353624 4.648809 8.106154 1.103668 6.935004 6.202735 6.176829 2.522437 2.521133 8.073767 3.667258 8.715258 8.734522 8.125771 1.785890 1.785616 0.000000 4.424756 4.424748 3.834976 2.092590 2.092695 5.774533 5.774446 3.297349 3.297529 6.876098 6.875853 1.094899 6.032433 6.022778 6.023705 6.033203 4.482304 4.480868 6.946911 6.954054 7.848490 6.946330 6.953446 7.848290 0.000000 1.2353015 0.5546201 0.3865233 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4502 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -547.348864314208 -547.441975044230 -0.093110730022 -547.587733378818 -0.145758334588 -547.591125124586 -0.003391745768 -547.594895127811 -0.003770003225 -547.595676128432 -0.000781000620 -547.595733156216 -0.000057027785 -547.595736196015 -0.000003039798 -547.595571596702 0.000164599313 -547.595571584118 0.000000012583 -547.595571824486 -0.000000240367 -547.595571874156 -0.000000049670 -547.595571882181 -0.000000008025 -547.595571882545 -0.000000000364 -547.595571882625 -0.000000000080 -547.595571882622 0.000000000003 -547.595571883 16 5.456906026717e+02 -2.666389895319e+03 8.776493156036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14082390e-01 1.22851614e+00 3.38833837e-04 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 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017155544 -0.020580028 -0.000236389 -0.031672380 -0.034888912 0.000251123 -0.008832658 0.019932970 -0.000039456 0.014077544 -0.025205116 -0.000059263 -0.017843517 -0.017445557 0.000031283 -0.000147064 0.009256684 -0.000222704 0.002160789 0.015992717 0.000097186 -0.025817506 0.025793371 0.000226537 0.052240344 0.041275075 -0.000137469 -0.006347089 0.000564660 0.000041720 0.006886992 0.001595774 -0.000013190 -0.001094086 -0.015106063 0.000017813 0.006438818 0.003172237 0.003965315 0.006591549 0.002814454 -0.003607106 -0.006820006 0.003083293 0.003794188 -0.006618925 0.003464901 -0.004101917 -0.003749864 -0.005785017 0.000004291 0.003690448 -0.005258364 -0.000006975 -0.003674113 -0.001292144 -0.006150500 -0.003918718 -0.001264867 0.006077720 -0.001028841 0.005430445 0.000016547 0.003622503 -0.001309415 0.006111310 0.003890838 -0.001292889 -0.006044203 0.001042471 0.005535707 -0.000015127 -0.000233073 -0.008483914 -0.000000733 0.052240344 0.012654848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.605004414913 -547.605014232348 -0.000009817435 -547.605014950462 -0.000000718114 -547.605018184049 -0.000003233587 -547.605018807915 -0.000000623866 -547.605018826673 -0.000000018758 -547.605018828867 -0.000000002194 -547.605018829398 -0.000000000530 -547.605018829433 -0.000000000035 -547.605018829438 -0.000000000005 -547.605018829 10 5.450478068824e+02 -2.649711112806e+03 8.697850280304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.021079 -14.021067 -13.988357 -13.985234 -13.985209 -9.997949 -9.997935 -9.956945 -9.935440 -9.935432 -9.899442 -9.899433 -0.936551 -0.879500 -0.847537 -0.799148 -0.784683 -0.693200 -0.689893 -0.605762 -0.593000 -0.576899 -0.554534 -0.512783 -0.485510 -0.437140 -0.431053 -0.425035 -0.418168 -0.405902 -0.387708 -0.382375 -0.345961 -0.342576 -0.340371 -0.335991 -0.332804 -0.324302 -0.297242 -0.294997 -0.280501 -0.204777 -0.202790 -0.198488 -0.192090 -0.047410 -0.029872 0.071106 0.080634 0.084175 0.087363 0.089102 0.097491 0.116279 0.120275 0.126081 0.150619 0.159536 0.161135 0.164805 0.165894 0.177881 0.187558 0.193782 0.196557 0.204198 0.206377 0.221450 0.233974 0.264025 0.265286 0.266189 0.269130 0.269162 0.276823 0.284244 0.294783 0.297962 0.303413 0.307219 0.317301 0.332187 0.356004 0.364638 0.377695 0.383713 0.405116 0.416026 0.428227 0.434287 0.465915 0.492704 0.504671 0.544015 0.559417 0.584191 0.595878 0.600968 0.628407 0.644339 0.667841 0.674842 0.694112 0.708988 0.742442 0.751369 0.762835 0.816917 0.827067 0.862895 0.867877 0.887690 0.921016 0.941338 0.958551 0.977127 1.037882 1.058652 1.062042 1.082980 1.084161 1.086797 1.092191 1.106859 1.131570 1.191165 1.198199 1.262504 1.297165 1.345367 1.378171 1.441976 1.488085 1.509030 22.405874 22.457569 22.478385 22.524033 22.531063 22.616681 22.621663 31.475149 31.483548 31.522799 31.555706 31.560744 22.045311 22.045330 22.045451 22.045986 22.046025 15.956939 15.957855 15.955956 15.959595 15.959800 15.956967 15.956961 1.804526 1.910753 1.911731 2.082458 2.062166 1.497139 1.562005 1.614963 1.795330 1.390660 1.558945 1.482254 1.606614 1.669443 1.347141 0.990365 0.950644 1.585217 1.106854 1.345946 1.281316 1.326493 1.171295 1.241597 1.214861 1.115164 1.257269 1.977316 1.399903 1.719714 1.895321 1.920503 1.795823 1.823810 1.950933 1.341608 1.267104 2.241906 1.071238 1.140180 1.099429 1.148934 1.371686 1.615009 1.063324 1.085678 1.067730 1.034041 1.477273 1.703949 1.787091 1.226008 1.271703 1.285142 1.322808 1.695854 1.065567 1.809358 1.303942 1.418077 1.334614 1.619541 1.807443 1.098841 1.552658 1.927732 1.190010 2.024451 1.917001 2.094931 1.852256 1.933914 1.276941 1.477422 1.400147 2.994079 2.647426 3.090301 2.660385 2.205937 3.582272 2.117717 3.782998 2.052590 2.054502 2.530357 2.154531 2.128639 2.030922 2.197804 2.079355 2.099055 2.300276 2.545055 2.543979 2.553383 2.750764 2.788249 3.049141 3.021156 2.623751 3.163785 2.871332 2.742074 2.630196 2.491421 2.525487 2.651311 2.654544 2.581276 2.591513 2.697671 2.644491 2.671470 2.786478 2.718559 2.790200 3.651333 3.544232 3.970346 4.008699 4.107861 57.395123 57.400200 57.399421 57.407620 57.408290 57.380561 57.379669 80.072071 80.072001 80.075600 80.070469 80.071639 5.450478068824D+02 PT450.800S 2017-04-27T01:59:30.000+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 24 25 N N N N N C C C C C C C H H H H H H H H H H H H H -0.328686 -0.339896 -0.082569 -0.056082 -0.067294 -0.309890 -0.310214 0.068214 0.068651 -0.726373 -0.728023 -0.353812 0.229466 0.230098 0.226677 0.225918 0.327314 0.324428 0.224047 0.223186 0.231655 0.223018 0.222155 0.229825 0.248185 0.00000 -9.99795 -9.99793 -9.95694 -9.93544 -9.93543 -9.89944 -9.89943 -0.93655 -0.87950 -0.84754 -0.79915 -0.78468 -0.69320 -0.68989 -0.60576 -0.59300 -0.57690 -0.55453 -0.51278 -0.48551 -0.43714 -0.43105 -0.42503 -0.41817 -0.40590 -0.38771 -0.38237 -0.34596 -0.34258 -0.34037 -0.33599 -0.33280 -0.32430 -0.29724 -0.29500 -0.28050 -0.20478 -0.20279 -0.19849 -0.19209 -0.04741 -0.02987 0.07111 0.08063 0.08417 0.08736 0.08910 0.09749 0.11628 0.12027 0.12608 0.15062 0.15954 0.16114 0.16481 0.16589 0.17788 0.18756 0.19378 0.19656 0.20420 0.20638 0.22145 0.23397 0.26402 0.26529 0.26619 0.26913 0.26916 0.27682 0.28424 0.29478 0.29796 0.30341 0.30722 0.31730 0.33219 0.35600 0.36464 0.37770 0.38371 0.40512 0.41603 0.42823 0.43429 0.46592 0.49270 0.50467 0.54402 0.55942 0.58419 0.59588 0.60097 0.62841 0.64434 0.66784 0.67484 0.69411 0.70899 0.74244 0.75137 0.76283 0.81692 0.82707 0.86289 0.86788 0.88769 0.92102 0.94134 0.95855 0.97713 1.03788 1.05865 1.06204 1.08298 1.08416 1.08680 1.09219 1.10686 1.13157 1.19117 1.19820 1.26250 1.29716 1.34537 1.37817 1.44198 1.48809 1.50903 22.40587 22.45757 22.47839 22.52403 22.53106 22.61668 22.62166 31.47515 31.48355 31.52280 31.55571 31.56074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02108 -14.02107 -13.98836 -13.98523 -13.98521 -9.99795 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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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15911 0.83120 0.82412 0.70079 0.97262 0.96426 1.18647 0.14151 0.08637 0.46477 1.15911 0.83120 0.82411 0.70065 0.97281 0.96418 1.18655 0.14222 0.08543 0.46474 1.15965 0.83042 0.87751 0.73024 0.89915 1.12419 0.93718 -0.08353 0.30407 0.33826 1.15975 0.83035 0.88617 0.73392 1.07890 0.94396 0.90987 0.21808 0.01578 0.32605 1.15975 0.83035 0.88621 0.73389 1.07738 0.94546 0.90987 0.21484 0.01878 0.32598 1.17431 0.81435 0.73481 0.60101 0.90951 0.75903 0.96425 0.07290 0.05904 0.21566 1.17431 0.81435 0.73476 0.60102 0.91000 0.75881 0.96420 0.07352 0.05857 0.21563 1.17442 0.81433 0.78647 0.22118 0.87515 0.88465 0.77813 0.05717 0.12154 0.19598 1.17442 0.81433 0.78647 0.22117 0.87518 0.88455 0.77811 0.05890 0.11984 0.19598 1.17423 0.81436 0.72264 0.69909 0.86316 0.92523 0.92549 0.12858 0.24337 0.21927 1.17423 0.81436 0.72264 0.69909 0.86328 0.92501 0.92549 0.12906 0.24283 0.21929 1.17449 0.81421 0.78682 0.44555 0.85270 0.96889 0.72898 0.19851 0.14913 0.20686 0.51253 0.25750 0.51241 0.25663 0.51240 0.25671 0.51252 0.25760 0.49005 0.18033 0.49002 0.18030 0.50938 0.26754 0.50944 0.26829 0.50908 0.26227 0.50938 0.26753 0.50944 0.26830 0.50909 0.26227 0.51657 0.24287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N C C C C C C C H H H H H H H H H H H H H -0.331216 -0.331011 -0.117141 -0.102826 -0.102517 -0.304879 -0.305160 0.090974 0.091052 -0.715407 -0.715276 -0.326141 0.229962 0.230964 0.230897 0.229876 0.329623 0.329679 0.223078 0.222272 0.228651 0.223084 0.222259 0.228639 0.240562 0.00000 -6.23314483e-03 1.40813869e+00 -4.01078205e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0158 3.5791 -0.0010 3.5792 -57.2409 -72.7723 -73.6760 0.0578 -0.0561 0.0007 10.6555 -4.8759 -5.7796 0.0578 -0.0561 0.0007 0.0525 -13.4528 -0.0454 0.3842 19.7522 -0.0203 0.1706 -6.4862 -0.0167 -0.0258 -2332.6557 -1110.9425 -99.3308 -2.1247 -1.5620 -3.4951 0.0499 -0.0989 0.0528 -631.2089 -444.2230 -219.7070 0.0189 -0.0661 -0.9978 0 -547.6050188 5.154E-9 1.986E-4 7.9221158,-3.6250925,-4.2970234,0.0429602,-0.0417149,0.000489 C01 [X(C7H13N5)] -0.0062331 1.4081387 -0.0004011 @ -0.000184951 -0.000119632 -0.000007295 0.000086553 -0.000560890 0.000011000 0.000093895 -0.000703254 0.000011679 0.000036542 -0.000259954 0.000004478 -0.000027215 -0.000224182 0.000009956 -0.000035970 0.000183239 0.000008424 0.000079212 0.000594565 -0.000004251 0.000566924 0.000482127 -0.000031431 -0.000647662 0.000456286 -0.000003156 0.000190473 -0.000030113 -0.000010025 -0.000282537 -0.000129357 0.000009071 0.000101349 0.000342136 -0.000003509 -0.000054077 -0.000040381 -0.000045181 -0.000049088 -0.000047154 0.000044226 0.000048314 -0.000080344 -0.000055008 0.000052368 -0.000075949 0.000055614 0.000009861 0.000080782 0.000012238 0.000011369 0.000151931 -0.000008654 -0.000001892 0.000043080 0.000077357 -0.000004378 0.000040190 -0.000075106 -0.000042566 -0.000108245 0.000001616 0.000002439 0.000057755 -0.000073202 0.000004449 0.000054816 0.000071448 0.000060171 -0.000103210 -0.000001409 -0.000013583 -0.000004243 0.000001121 154.10839999999996 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000020108 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11917.inp" -scrdir="/scratch/" chk=000020108-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 000020108 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000704 0.000199 0.066791 0.025114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.931427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.2732331064 146 340 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702664 0.000000 2.352658 2.353201 0.000000 4.114228 2.339498 2.456479 0.000000 2.339476 4.114870 2.456747 2.436133 0.000000 1.470989 5.051609 2.839838 5.101797 3.732715 0.000000 5.052731 1.470361 2.841172 3.732398 5.102910 4.967726 0.000000 1.367060 3.566638 1.373801 2.747474 1.388921 2.506102 4.212839 0.000000 3.566253 1.367195 1.373805 1.388939 2.747993 4.211562 2.506108 2.307308 0.000000 2.469931 6.588960 4.348592 6.496751 4.783478 1.537987 6.464504 3.781936 5.710363 0.000000 6.590296 2.469936 4.350132 4.783325 6.497905 6.464823 1.538216 5.711765 3.782280 7.936592 0.000000 3.545129 3.545497 2.740078 1.360858 1.360745 4.808994 4.809356 2.303613 2.304003 6.014909 6.015296 0.000000 2.115136 4.805155 2.816633 5.141630 4.098379 1.107297 4.572289 2.815932 4.130512 2.189447 6.012672 5.026403 0.000000 2.113748 4.776850 2.791880 5.122658 4.091335 1.107001 4.539905 2.803705 4.106252 2.189763 5.987533 5.014190 1.771597 0.000000 4.778625 2.113545 2.793650 4.091762 5.124621 4.540321 1.107065 4.108237 2.804198 5.987518 2.189656 5.015411 3.932295 4.277867 0.000000 4.807111 2.114993 2.818668 4.098747 5.143617 4.572886 1.107369 4.132689 2.816584 6.012883 2.189348 5.027566 4.347852 3.932461 1.771511 0.000000 1.021409 5.566196 3.254640 4.634936 2.444455 2.173541 6.029502 2.030502 4.337222 2.582472 7.563280 3.791809 2.891611 2.900024 5.767955 5.795668 0.000000 5.565527 1.021460 3.254639 2.443376 4.634429 6.028102 2.173263 4.336736 2.029981 7.561671 2.582907 3.790941 5.793595 5.765928 2.900203 2.891532 6.365645 0.000000 2.750760 7.044976 4.776819 6.761430 4.891740 2.195590 7.018275 4.059040 6.091954 1.105790 8.503146 6.163932 3.113934 2.552886 6.684908 6.465846 2.616158 7.986212 0.000000 2.750946 7.064316 4.791198 6.775196 4.896435 2.195955 7.039833 4.066766 6.108109 1.105883 8.521491 6.172853 2.553523 3.114364 6.466816 6.730278 2.605199 8.006235 1.794468 0.000000 3.425113 7.066290 4.979356 7.280997 5.764360 2.179274 6.716587 4.648659 6.352152 1.103692 8.106068 6.934632 2.521583 2.522945 6.176536 6.202690 3.666941 8.072162 1.785750 1.785484 0.000000 7.045954 2.750753 4.778059 4.891398 6.762223 7.018351 2.195696 6.092969 4.059201 8.502916 1.105789 6.164023 6.465372 6.684676 2.552844 3.113847 7.987569 2.616701 9.136475 8.975503 8.714982 0.000000 7.065457 2.751075 4.792650 4.896149 6.776089 7.040038 2.196085 6.109315 4.067122 8.521424 1.105886 6.172996 6.729925 6.466674 3.114286 2.553463 8.007672 2.605577 8.975678 9.169906 8.734407 1.794409 0.000000 7.067768 3.424858 4.980790 5.764114 7.282201 6.717022 2.179365 6.353623 4.648809 8.106154 1.103668 6.935004 6.202735 6.176829 2.522436 2.521133 8.073767 3.667257 8.715258 8.734521 8.125771 1.785889 1.785617 0.000000 4.424756 4.424749 3.834976 2.092590 2.092695 5.774533 5.774446 3.297349 3.297529 6.876098 6.875852 1.094898 6.032432 6.022778 6.023704 6.033202 4.482303 4.480869 6.946911 6.954054 7.848489 6.946330 6.953445 7.848289 0.000000 C7H13N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,11,6,7,12,8,9,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s6;s7;s4s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2353013 0.5546201 0.3865232 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= 4851 NPrTT= 24601 LenC2= 4502 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -547.375805851770 -547.426020530037 -0.050214678267 -547.592881312417 -0.166860782379 -547.596244296477 -0.003362984060 -547.604012768340 -0.007768471863 -547.605146271290 -0.001133502950 -547.605184674890 -0.000038403599 -547.605186659055 -0.000001984166 -547.605018502830 0.000168156225 -547.605018633642 -0.000000130812 -547.605018641237 -0.000000007595 -547.605018739234 -0.000000097996 -547.605018739583 -0.000000000350 -547.605018739852 -0.000000000269 -547.605018739869 -0.000000000017 -547.605018739879 -0.000000000009 -547.605018740 16 5.450478064013e+02 -2.649711050886e+03 8.697849926388e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 4160749568 MDV= 4103082187 LenX= 4103082187 LenY= 4103060430 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178163. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.98D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.40D+02 3.11D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 5.92D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.77D-04 2.40D-03. 43 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 3.09D-08 2.46D-05. 8 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 2.12D-12 2.30D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 2.75D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.244 -0.005 125.927 0.180 0.001 65.679 278.748 -0.024 220.083 0.589 0.003 103.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT604.900S 2017-04-27T02:01:06.000+02:00 -14.02108 -14.02107 -13.98836 -13.98523 -13.98521 -9.99795 -9.99793 -9.95694 -9.93544 -9.93543 -9.89944 -9.89943 -0.93655 -0.87950 -0.84754 -0.79915 -0.78468 -0.69320 -0.68989 -0.60576 -0.59300 -0.57690 -0.55453 -0.51278 -0.48551 -0.43714 -0.43105 -0.42503 -0.41817 -0.40590 -0.38771 -0.38237 -0.34596 -0.34258 -0.34037 -0.33599 -0.33280 -0.32430 -0.29724 -0.29500 -0.28050 -0.20478 -0.20279 -0.19849 -0.19209 -0.04741 -0.02987 0.07111 0.08063 0.08417 0.08736 0.08910 0.09749 0.11628 0.12027 0.12608 0.15062 0.15954 0.16114 0.16481 0.16589 0.17788 0.18756 0.19378 0.19656 0.20420 0.20638 0.22145 0.23397 0.26402 0.26529 0.26619 0.26913 0.26916 0.27682 0.28424 0.29478 0.29796 0.30341 0.30722 0.31730 0.33219 0.35600 0.36464 0.37770 0.38371 0.40512 0.41603 0.42823 0.43429 0.46591 0.49270 0.50467 0.54402 0.55942 0.58419 0.59588 0.60097 0.62841 0.64434 0.66784 0.67484 0.69411 0.70899 0.74244 0.75137 0.76283 0.81692 0.82707 0.86289 0.86788 0.88769 0.92102 0.94134 0.95855 0.97713 1.03788 1.05865 1.06204 1.08298 1.08416 1.08680 1.09219 1.10686 1.13157 1.19117 1.19820 1.26250 1.29716 1.34537 1.37817 1.44198 1.48809 1.50903 22.40587 22.45757 22.47839 22.52403 22.53106 22.61668 22.62166 31.47515 31.48355 31.52280 31.55571 31.56074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N C C C C C C C H H H H H H H H H H H H H -0.331219 -0.331009 -0.117141 -0.102826 -0.102517 -0.304878 -0.305162 0.090982 0.091045 -0.715409 -0.715273 -0.326141 0.229962 0.230964 0.230897 0.229876 0.329622 0.329679 0.223079 0.222273 0.228651 0.223083 0.222258 0.228639 0.240562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.001596 -0.001330 -0.117141 -0.102826 -0.102517 0.156048 0.155612 0.090982 0.091045 -0.041406 -0.041292 -0.085579 0.00000 5.05845998e-05 -1.40815114e+00 2.56320367e-04 1.55243693e+02 -4.51187257e-03 1.25927322e+02 1.80256904e-01 7.88262659e-04 6.56793716e+01 -22.7511 -18.9173 -5.4511 -4.8623 -0.0005 0.0001 0.0003 5.5035 81.5286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.8820 -18.6401 81.5284 82.1046 129.1120 161.6184 195.9286 199.9064 262.6526 264.9680 301.9333 330.6062 423.5217 456.4139 484.0502 535.5648 536.6460 622.6118 641.9813 713.9327 776.2848 792.5975 792.8331 799.6043 895.7695 912.4191 944.3135 961.1402 1005.3278 1063.8190 1097.7942 1141.6310 1144.7776 1145.4973 1156.4713 1203.6416 1209.2631 1257.2471 1259.2179 1317.2831 1331.5551 1343.1101 1391.4592 1396.9783 1397.9200 1401.4591 1471.6378 1477.8811 1478.0015 1479.3617 1485.2515 1495.5181 1499.8913 1507.4541 1534.8888 1587.5691 2982.5922 2982.9416 2983.8043 2985.1392 3023.8646 3024.6683 3078.0248 3078.1929 3092.7966 3093.0887 3151.8802 3562.5624 3563.6796 2.2140 2.0040 3.3281 2.8022 3.0756 3.8622 3.3926 3.3022 1.2948 1.3810 2.9485 3.6195 5.1624 2.9889 4.0905 1.0992 1.1676 7.6653 6.4580 10.1208 4.3861 1.2078 1.1171 5.8933 7.3181 1.7403 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