Gaussian 09 GINC-KIMIK2035 CBGUSER 000141080 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.1567 0 1 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28335.inp" -scrdir="/scratch/" chk=000141080.chk nprocshared=4 mem=7GB #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 000141080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 6 9 22 4 5 6 8 12 13 7 10 9 11 14 15 16 17 11 18 19 20 21 1.7001 1.3833 0.9724 1.477 1.4098 1.4252 1.5147 1.0934 1.0944 1.3418 1.5064 1.5152 1.4296 1.0851 1.0946 1.0933 1.0947 1.3349 1.0947 1.0968 1.0925 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 3 8 8 12 3 3 7 1 1 3 5 5 11 4 4 4 15 15 16 2 2 6 5 5 5 18 18 19 7 7 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 5 6 6 8 12 13 12 13 13 7 10 10 3 9 9 11 14 14 15 16 17 16 17 17 6 11 11 18 19 20 19 20 20 9 21 21 107.4769 116.7617 121.8907 121.3476 111.4947 111.4544 109.7102 110.9911 108.8575 104.0425 120.7432 120.0183 119.2385 124.6331 119.8748 115.4921 121.0621 121.805 117.1329 111.4269 112.3639 110.139 107.0739 107.7288 107.9121 118.4829 121.4678 120.0492 111.0657 111.4134 112.1619 106.2048 109.6649 106.0449 121.3059 117.7478 120.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 10 10 3 3 3 7 7 7 1 1 3 3 5 5 14 14 2 2 6 6 2 2 3 3 3 3 3 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 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 6 11 8 12 13 8 12 13 7 10 7 10 1 9 1 9 15 16 17 15 16 17 15 16 17 11 14 11 14 18 19 20 18 19 20 2 11 2 11 9 21 9 21 7 21 7 21 0.0081 179.9439 -89.9965 34.6439 149.3347 90.0332 -145.3264 -30.6356 179.9734 -0.0324 -0.0562 179.9381 0.0562 -179.9687 -179.9127 0.0624 -61.1014 59.0654 179.4042 173.9991 -65.8341 54.5046 60.0656 -179.7676 -59.4289 -0.0014 179.957 -179.9957 -0.0373 -65.9297 175.8874 57.1823 114.0647 -4.1182 -122.8233 -0.1015 179.9618 179.9222 -0.0145 0.0505 -179.9612 -179.9098 0.0786 -179.9752 0.0369 -0.0404 179.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4073 LenP2D= 14064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.34D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00657 0.00698 0.01095 0.01279 0.01550 0.01743 0.01780 0.01873 0.02206 0.02352 0.02535 0.03831 0.04540 0.05209 0.05617 0.05880 0.06879 0.07343 0.09413 0.12765 0.13678 0.15649 0.16000 0.16000 0.16002 0.16007 0.16019 0.16091 0.16281 0.21511 0.22126 0.23682 0.24499 0.24733 0.25685 0.27361 0.29931 0.31193 0.31971 0.34041 0.34068 0.34228 0.34278 0.34291 0.34334 0.34422 0.34524 0.34648 0.35356 0.35463 0.37114 0.38786 0.39785 0.47484 0.49163 0.51696 0.54764 0.55944 0.57650 RFO step: Lambda=-5.99980040D-07. 1 2 0.00077522 0.00000040 0.00000059 0.00000046 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 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 3.30914 2.60405 1.92453 2.82645 2.65256 2.65351 2.91320 2.08007 2.08578 2.63840 2.85891 2.74280 2.68635 2.06462 2.08342 2.08738 2.08758 2.63642 2.09180 2.08196 2.08806 2.06543 1.85072 2.09518 2.04551 2.14211 1.95558 1.89316 1.85985 1.94373 1.91166 1.89715 2.07369 2.08783 2.12157 2.16797 2.07441 2.04079 2.11735 2.06874 2.09710 1.92242 1.95253 1.91170 1.89924 1.88704 1.88947 2.05985 2.10730 2.11603 1.96025 1.90152 1.96706 1.87341 1.87819 1.87949 2.07626 2.12133 2.08560 0.00349 3.14158 -1.62053 0.53228 2.57205 1.49213 -2.63825 -0.59848 3.12033 -0.03539 0.00934 3.13680 0.01799 -3.12983 3.12980 -0.01801 -1.06154 1.05320 -3.13487 3.09757 -1.07087 1.02424 0.99849 3.11323 -1.07483 0.00215 3.14099 -3.12503 0.01381 -1.16893 3.04108 0.95606 1.95813 -0.11504 -2.20006 0.00663 -3.13144 -3.12908 0.01603 -0.00379 3.14019 3.14059 0.00139 3.13963 -0.00430 -0.00558 3.13368 -0.00006 -0.00001 0.00001 0.00013 0.00014 0.00008 -0.00006 -0.00001 0.00002 0.00002 0.00001 -0.00035 0.00000 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00003 0.00005 0.00001 0.00002 0.00011 0.00009 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00014 -0.00009 0.00022 -0.00025 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00019 0.00010 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00018 0.00009 0.00020 0.00010 0.00015 0.00012 0.00005 -0.00007 -0.00001 0.00006 -0.00006 -0.00060 -0.00021 0.00004 -0.00001 -0.00001 -0.00002 0.00016 -0.00003 0.00000 -0.00002 -0.00007 0.00017 0.00013 -0.00001 -0.00011 -0.00002 0.00007 0.00001 -0.00011 -0.00007 0.00014 -0.00011 0.00025 -0.00014 0.00040 -0.00053 0.00013 0.00011 -0.00023 0.00012 -0.00004 -0.00002 -0.00016 0.00009 0.00008 0.00005 -0.00004 -0.00004 0.00008 0.00001 -0.00001 -0.00007 0.00002 -0.00004 0.00010 -0.00009 0.00013 -0.00004 -0.00014 -0.00019 0.00010 -0.00001 0.00020 0.00028 0.00017 0.00038 0.00006 -0.00007 -0.00013 -0.00026 0.00009 0.00008 0.00027 0.00027 -0.00047 -0.00040 -0.00045 -0.00046 -0.00039 -0.00044 -0.00052 -0.00045 -0.00050 -0.00011 0.00001 0.00002 0.00014 0.00045 0.00042 0.00035 0.00032 0.00029 0.00022 -0.00023 -0.00018 -0.00022 -0.00017 0.00019 0.00022 0.00007 0.00010 0.00000 -0.00002 -0.00005 -0.00007 -0.00024 -0.00017 -0.00017 0.00020 0.00003 -0.00002 -0.00023 0.00009 0.00006 0.00000 0.00006 -0.00009 0.00020 -0.00002 0.00011 0.00016 0.00008 -0.00018 0.00011 0.00014 0.00006 0.00012 0.00015 0.00008 -0.00014 0.00005 0.00001 0.00005 -0.00005 0.00001 0.00003 -0.00007 0.00003 0.00005 -0.00008 0.00006 0.00002 -0.00008 -0.00014 0.00024 -0.00009 -0.00012 0.00000 0.00014 0.00006 -0.00010 0.00001 -0.00030 0.00020 0.00010 0.00005 -0.00020 0.00006 0.00002 0.00008 -0.00001 0.00004 -0.00012 0.00008 -0.00006 -0.00045 0.00015 0.00021 0.00013 -0.00042 -0.00036 -0.00044 0.00005 0.00027 0.00066 0.00088 -0.00005 -0.00018 -0.00064 -0.00077 0.00156 0.00156 0.00167 0.00147 0.00147 0.00158 0.00153 0.00153 0.00164 -0.00005 0.00002 -0.00027 -0.00020 -0.00138 -0.00131 -0.00120 -0.00115 -0.00108 -0.00097 -0.00022 0.00017 -0.00010 0.00030 -0.00040 -0.00009 -0.00047 -0.00016 0.00067 0.00037 0.00027 -0.00004 -0.00006 -0.00008 0.00004 0.00030 0.00017 0.00010 -0.00018 0.00002 0.00005 0.00006 0.00000 -0.00069 -0.00001 0.00003 0.00010 0.00015 0.00006 -0.00001 0.00008 0.00014 0.00004 0.00006 0.00032 0.00021 -0.00016 -0.00006 0.00000 0.00012 -0.00004 -0.00010 -0.00004 0.00007 -0.00009 0.00031 -0.00022 0.00046 -0.00051 0.00005 -0.00003 0.00001 0.00002 -0.00016 -0.00002 -0.00001 0.00015 -0.00002 0.00006 -0.00034 0.00016 0.00018 0.00005 -0.00021 -0.00002 0.00005 0.00005 0.00009 -0.00005 0.00001 0.00004 -0.00020 -0.00064 0.00025 0.00021 0.00033 -0.00014 -0.00018 -0.00006 0.00011 0.00020 0.00052 0.00062 0.00003 -0.00011 -0.00036 -0.00050 0.00109 0.00116 0.00122 0.00101 0.00108 0.00113 0.00101 0.00108 0.00114 -0.00016 0.00003 -0.00026 -0.00006 -0.00093 -0.00089 -0.00085 -0.00084 -0.00079 -0.00075 -0.00045 0.00000 -0.00032 0.00012 -0.00020 0.00013 -0.00040 -0.00006 0.00067 0.00035 0.00022 -0.00011 3.30908 2.60397 1.92456 2.82675 2.65274 2.65361 2.91302 2.08009 2.08583 2.63846 2.85891 2.74211 2.68634 2.06464 2.08351 2.08753 2.08764 2.63641 2.09188 2.08210 2.08811 2.06549 1.85104 2.09539 2.04535 2.14205 1.95558 1.89329 1.85981 1.94363 1.91162 1.89722 2.07361 2.08814 2.12135 2.16843 2.07390 2.04084 2.11731 2.06875 2.09712 1.92226 1.95251 1.91168 1.89939 1.88703 1.88953 2.05951 2.10746 2.11621 1.96031 1.90131 1.96705 1.87346 1.87823 1.87958 2.07621 2.12133 2.08564 0.00330 3.14095 -1.62028 0.53249 2.57238 1.49199 -2.63843 -0.59854 3.12044 -0.03518 0.00986 3.13742 0.01802 -3.12993 3.12944 -0.01852 -1.06045 1.05436 -3.13365 3.09858 -1.06980 1.02538 0.99950 3.11431 -1.07370 0.00199 3.14103 -3.12529 0.01375 -1.16987 3.04019 0.95521 1.95730 -0.11583 -2.20081 0.00619 -3.13144 -3.12940 0.01616 -0.00400 3.14032 3.14020 0.00133 3.14030 -0.00395 -0.00536 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000062 0.002936 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.977331e-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 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 6 9 22 4 5 6 8 12 13 7 10 9 11 14 15 16 17 11 18 19 20 21 1.7511 1.378 1.0184 1.4957 1.4037 1.4042 1.5416 1.1007 1.1037 1.3962 1.5129 1.4514 1.4216 1.0925 1.1025 1.1046 1.1047 1.3951 1.1069 1.1017 1.105 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0004|-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 = 0.0001|-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 9 4 4 5 3 3 3 8 8 12 3 3 7 1 1 3 5 5 11 4 4 4 15 15 16 2 2 6 5 5 5 18 18 19 7 7 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 5 6 6 8 12 13 12 13 13 7 10 10 3 9 9 11 14 14 15 16 17 16 17 17 6 11 11 18 19 20 19 20 20 9 21 21 106.0385 120.0449 117.1991 122.7341 112.0466 108.4702 106.5616 111.3674 109.5303 108.6988 118.8139 119.624 121.5571 124.2154 118.855 116.9287 121.315 118.5301 120.1547 110.1467 111.8719 109.5321 108.8183 108.1196 108.2586 118.0206 120.7393 121.2397 112.3143 108.9493 112.7045 107.3384 107.6121 107.687 118.9609 121.543 119.4959 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 22 22 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 10 10 3 3 3 7 7 7 1 1 3 3 5 5 14 14 2 2 6 2 2 3 3 3 3 3 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 5 6 6 6 6 7 7 7 7 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 6 11 8 12 13 8 12 13 7 10 7 10 1 9 1 9 15 16 17 15 16 17 15 16 17 11 14 11 14 18 19 20 18 19 20 2 11 2 11 9 21 9 21 7 21 7 0.2002 179.9995 -92.8493 30.4976 147.3674 85.4927 -151.1604 -34.2906 178.7818 -2.0275 0.5349 179.7255 1.0306 -179.3259 179.3244 -1.0321 -60.822 60.3436 -179.6149 177.4778 -61.3566 58.6849 57.2094 178.3751 -61.5834 0.1232 179.9657 -179.0511 0.7913 -66.9749 174.2411 54.7781 112.1928 -6.5912 -126.0542 0.3802 -179.4181 -179.2832 0.9185 -0.2173 179.9196 179.9428 0.0797 179.8876 -0.2464 -0.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.1567 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032767 0.000000 2.770481 3.746485 0.000000 3.174989 5.022609 1.476979 0.000000 4.066870 4.198793 1.409812 2.458505 0.000000 1.700096 2.491699 1.425199 2.537083 2.471702 0.000000 4.537327 3.688507 2.392072 3.705770 1.341797 2.837876 0.000000 3.755889 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0.01869 0.04276 0.04115 0.00606 -0.01442 -0.04737 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74102 1.22739 0.97734 1.00909 1.05540 0.89420 1.80658 1.79031 1.79974 0.21035 0.21326 0.21216 0.79374 0.58234 0.69445 0.88865 0.32588 0.81450 1.13227 0.85945 0.94986 0.88380 1.08172 1.09570 1.29445 0.33832 0.24561 0.51342 1.15926 0.83098 0.83003 0.73085 0.97502 0.98025 1.10357 0.07403 0.04249 0.38513 1.17424 0.81424 0.73524 0.63475 0.82000 0.91914 0.92734 0.09088 0.13140 0.12874 1.17433 0.81406 0.76361 0.25206 0.94788 0.81957 0.82019 -0.07266 -0.11881 0.18597 1.17448 0.81400 0.74581 0.68845 0.82023 0.92773 0.78148 0.26512 0.05900 0.28342 1.17427 0.81410 0.74669 0.51059 0.91143 0.94625 0.80834 0.01280 0.20526 0.24830 1.17419 0.81437 0.72785 0.66539 0.92653 0.92945 0.87947 0.21477 0.21233 0.13153 1.17441 0.81396 0.77129 0.30460 0.78414 0.94102 0.82035 0.01340 -0.19947 0.17565 1.17415 0.81428 0.72404 0.72319 0.88555 0.93201 0.93600 0.15287 0.24444 0.21885 1.17428 0.81410 0.75170 0.48910 0.93717 0.93666 0.79056 0.10162 0.03876 0.23897 0.51984 0.24608 0.51060 0.22037 0.51821 0.23818 0.51038 0.22594 0.51640 0.26677 0.51258 0.26083 0.51229 0.24895 0.51177 0.23974 0.51389 0.24495 0.51456 0.22091 0.47656 0.17416 -4.6631 -3.0563 0.0476 5.5756 -71.2567 -73.5712 -75.2934 -1.4643 -1.1492 -0.3982 2.1171 -0.1974 -1.9197 -1.4643 -1.1492 -0.3982 -32.2059 -91.9767 -2.6851 -4.3793 -12.8870 2.4609 -4.8572 -17.0331 -5.7671 -0.2346 -1445.0420 -1171.2506 -162.1733 -32.8142 -10.4435 -67.5359 -8.5211 -13.9889 -13.8108 -386.9541 -260.6751 -233.6471 -1.3816 -10.7973 -17.1442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960938 0.000000 2.793462 3.683948 0.000000 3.074856 4.901446 1.495692 0.000000 4.101157 4.200683 1.403677 2.511916 0.000000 1.751121 2.425854 1.404178 2.475634 2.464475 0.000000 4.586425 3.697023 2.410129 3.784569 1.396180 2.836219 0.000000 3.575477 5.545973 2.518849 1.541599 3.376859 3.270868 4.577457 0.000000 2.761561 1.378004 2.434002 3.797750 2.822891 1.451428 2.426490 4.542083 0.000000 5.309192 5.713205 2.521604 2.900797 1.512872 3.834606 2.539482 3.597633 4.335587 0.000000 4.068740 2.410520 2.811589 4.307006 2.456266 2.480603 1.421554 5.075709 1.395135 3.851452 0.000000 4.079627 5.717143 2.119401 1.100726 2.620787 3.333994 3.992044 2.196505 4.519377 2.458287 4.785236 0.000000 2.566849 4.860022 2.096782 1.103746 3.328135 2.551224 4.465912 2.175419 3.968144 3.869635 4.738696 1.791325 0.000000 5.678952 4.589392 3.395091 4.654377 2.144785 3.928609 1.092550 5.390521 3.419026 2.729736 2.185144 4.684847 5.414345 0.000000 3.015220 5.074638 2.785345 2.182384 3.823411 3.055837 4.814507 1.102498 4.280745 4.373499 5.021556 3.104093 2.496546 5.717971 0.000000 4.379981 5.891383 2.808770 2.205761 3.226615 3.734157 4.370276 1.104595 4.788386 3.200214 5.054592 2.576073 3.107538 5.022811 1.794794 0.000000 4.241703 6.516495 3.464829 2.176151 4.315781 4.215182 5.590940 1.104699 5.559196 4.299819 6.134473 2.524008 2.516613 6.369372 1.787013 1.790282 0.000000 5.566724 6.204049 2.908818 2.989240 2.187638 4.232471 3.237364 3.951901 4.854753 1.106932 4.474071 2.217590 3.784280 3.432612 4.833902 3.766443 4.461322 0.000000 6.198811 6.175602 3.417800 3.982960 2.141280 4.603204 2.608655 4.584204 4.817027 1.101725 4.027892 3.550437 4.948199 2.335415 5.308235 4.036098 5.305466 1.779319 0.000000 5.472908 6.222793 2.833196 2.801026 2.190926 4.181927 3.318296 3.035159 4.871049 1.104956 4.542496 2.378110 3.874305 3.558549 3.903924 2.416533 3.631311 1.785045 1.781694 0.000000 4.915917 2.647901 3.904534 5.399872 3.450428 3.467099 2.200240 6.130012 2.154661 4.737910 1.092980 5.859937 5.807180 2.542197 6.020738 6.057863 7.201312 5.369493 4.725129 5.464106 0.000000 2.246362 1.018416 3.755241 4.730313 4.574897 2.360708 4.352295 5.307960 1.926533 6.055658 3.220539 5.639757 4.499023 5.336409 4.724620 5.815055 6.186028 6.476781 6.662750 6.464606 3.622788 0.000000 1.1933875 0.9488367 0.5589573 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4071 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.611438004370 -838.586817046607 0.024620957763 -838.770966046625 -0.184149000019 -838.817867428898 -0.046901382273 -838.828644296465 -0.010776867568 -838.832525237166 -0.003880940700 -838.832957992074 -0.000432754908 -838.832994101231 -0.000036109158 -838.833000230912 -0.000006129681 -838.833053585622 -0.000053354710 -838.833053410423 0.000000175199 -838.833053744289 -0.000000333865 -838.833053849024 -0.000000104736 -838.833053907229 -0.000000058204 -838.833053908268 -0.000000001040 -838.833053908340 -0.000000000071 -838.833053908343 -0.000000000003 -838.833053908344 0.000000000000 -838.833053908 18 8.360170488051e+02 -3.379085816397e+03 1.001007752715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83461643e+00 -1.20242338e+00 1.87129993e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002699913 0.017748078 0.001465985 -0.003283617 -0.026120369 -0.002352906 0.014394909 -0.011259375 0.004463777 0.003131673 0.012708683 0.005542610 -0.033579784 0.014310005 0.003086846 0.004050740 -0.032633510 -0.004257305 0.042820514 -0.018041965 -0.006764458 -0.003683615 0.004511863 -0.009436721 -0.015093698 0.064154996 0.008192116 -0.001356161 -0.000076282 0.001398825 -0.008267836 -0.053148490 -0.004328160 -0.000553737 -0.008851559 0.000680300 0.008985655 0.005431713 0.001362824 -0.004768055 -0.003639571 -0.000027381 0.004634506 0.003825134 -0.001154419 -0.002732060 -0.006023031 -0.003671052 -0.005572830 0.003774531 0.001040898 -0.006299234 0.001903675 0.005509023 0.005161341 -0.003039854 -0.000902970 -0.006976650 0.004742328 -0.002313521 0.007202471 -0.001543834 -0.001005642 -0.000914445 0.031266834 0.003471332 0.064154996 0.015213402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.848083700092 -838.848090998245 -0.000007298152 -838.848089606855 0.000001391390 -838.848091699864 -0.000002093009 -838.848091747499 -0.000000047634 -838.848091781790 -0.000000034291 -838.848091782436 -0.000000000647 -838.848091782524 -0.000000000087 -838.848091782551 -0.000000000027 -838.848091783 9 8.355956277477e+02 -3.376177696941e+03 9.997933771323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -88.035341 -18.783087 -14.084568 -9.980612 -9.978757 -9.972706 -9.950061 -9.924496 -9.923846 -9.923460 -9.900637 -7.636813 -5.660586 -5.651867 -5.648967 -0.971291 -0.920091 -0.764063 -0.743057 -0.699381 -0.673561 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2.319369 2.250946 2.607579 2.773372 2.840469 2.870253 2.883459 2.854458 2.902479 2.945054 2.988483 2.770390 2.984726 2.623184 2.697557 2.673714 2.634634 2.644329 2.682271 2.917257 2.778533 2.635133 2.767653 2.755374 3.109880 2.882253 3.667049 5.114560 13.854014 13.915357 13.848325 29.752487 57.405131 57.409293 57.409714 57.404224 57.394329 57.385013 57.384931 57.387249 80.071546 105.845720 495.208698 8.355956277477D+02 PT743.500S 2017-07-14T23:34:41.000+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 S O N C C C C C C C C H H H H H H H H H H H -0.036395 -0.394601 -0.111607 -0.375971 0.413793 -0.559704 -0.378036 -0.675882 0.400648 -0.805374 -0.272919 0.234083 0.269037 0.243617 0.263673 0.216837 0.226595 0.238762 0.248481 0.241157 0.264526 0.349278 0.00000 -9.97271 -9.95006 -9.92450 -9.92385 -9.92346 -9.90064 -7.63681 -5.66059 -5.65187 -5.64897 -0.97129 -0.92009 -0.76406 -0.74306 -0.69938 -0.67356 -0.63234 -0.60331 -0.56945 -0.54478 -0.51063 -0.47232 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74103 1.22737 0.97763 1.00898 1.05490 0.90269 1.80620 1.78857 1.80096 0.21058 0.21368 0.21213 0.78595 0.55831 0.70786 0.89390 0.33418 0.85581 1.13232 0.85941 0.95094 0.89472 1.09321 1.07954 1.27942 0.34120 0.25469 0.50789 1.15927 0.83096 0.83299 0.72444 0.98517 0.98457 1.08868 0.08371 0.03460 0.38195 1.17432 0.81421 0.73637 0.65051 0.82299 0.89216 0.92031 0.09752 0.12167 0.13251 1.17438 0.81413 0.76341 0.29248 0.93528 0.80841 0.81373 -0.06596 -0.08827 0.18964 1.17442 0.81400 0.74048 0.68417 0.83531 0.92032 0.79443 0.25339 0.05455 0.28222 1.17433 0.81414 0.74878 0.52071 0.90135 0.93722 0.79728 -0.00867 0.19154 0.25566 1.17423 0.81440 0.72643 0.67788 0.92552 0.91920 0.86736 0.21615 0.20252 0.13395 1.17441 0.81400 0.77301 0.29881 0.80351 0.93003 0.80940 0.01410 -0.21738 0.17716 1.17417 0.81432 0.72243 0.73125 0.87860 0.92959 0.93049 0.14896 0.24523 0.22290 1.17434 0.81414 0.75318 0.50999 0.93550 0.91308 0.77896 0.09495 0.04789 0.24303 0.51830 0.25319 0.50490 0.23065 0.51446 0.24921 0.50582 0.22822 0.51103 0.27846 0.50826 0.26669 0.50655 0.25147 0.50946 0.24649 0.50826 0.24935 0.50967 0.22682 0.45210 0.20711 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 S O N C C C C C C C C H H H H H H H H H H H -0.080730 -0.393334 -0.106351 -0.362591 0.362769 -0.553291 -0.332339 -0.657652 0.422953 -0.797927 -0.265056 0.228504 0.264454 0.236329 0.265968 0.210517 0.225054 0.241983 0.244049 0.242395 0.263506 0.340790 0.00000 -1.87742688e+00 -1.37144646e+00 3.25230374e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7719 -3.4859 0.0827 5.9101 -71.5488 -73.4895 -75.7938 -1.8103 -1.1254 -0.4209 2.0619 0.1212 -2.1831 -1.8103 -1.1254 -0.4209 -28.9584 -89.9962 -0.6432 -2.4290 -16.4865 2.7695 -2.8979 -16.5962 -4.8433 0.7578 -1399.9050 -1212.2248 -165.0930 -41.2678 -4.6945 -61.4962 2.7284 -8.1267 -3.0193 -384.5564 -253.7843 -243.9378 1.6952 -8.7755 -15.4854 0 -838.8480918 9.317E-9 5.424E-5 1.5329587,0.0901152,-1.623074,-1.345886,-0.8366912,-0.3129582 C01 [X(C8H11N1O1S1)] -1.8774269 -1.3714465 0.032523 @ 0.000126704 -0.000085382 -0.000018423 -0.000120813 0.000119585 0.000011084 0.000073844 -0.000061303 -0.000009244 -0.000079282 0.000092410 -0.000023865 -0.000062209 -0.000043494 -0.000014983 0.000187363 -0.000031828 -0.000035286 0.000014772 -0.000024804 0.000006522 0.000001293 -0.000018883 0.000075689 -0.000201581 0.000076419 0.000051179 0.000004698 -0.000019360 -0.000013523 -0.000013712 0.000031149 -0.000000764 -0.000004954 0.000002592 -0.000011180 -0.000000348 0.000019942 0.000012753 0.000001255 -0.000010617 -0.000011544 0.000031183 0.000017578 0.000003666 -0.000034814 -0.000047527 -0.000015733 -0.000008369 0.000023197 0.000016619 -0.000002740 -0.000011081 0.000026917 0.000026809 -0.000053126 -0.000017523 -0.000001550 0.000012100 -0.000001909 0.000012995 -0.000012589 -0.000008914 0.000049457 0.000025021 -0.000021538 158.1567 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000141080 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28806.inp" -scrdir="/scratch/" chk=000141080-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000194 0.000059 0.016606 0.005503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.9405558385 140 320 140 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 22 22 22 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 0 158.1567 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960938 0.000000 2.793463 3.683949 0.000000 3.074857 4.901446 1.495693 0.000000 4.101158 4.200684 1.403676 2.511916 0.000000 1.751121 2.425854 1.404179 2.475634 2.464476 0.000000 4.586425 3.697024 2.410129 3.784570 1.396180 2.836220 0.000000 3.575477 5.545973 2.518849 1.541598 3.376859 3.270868 4.577457 0.000000 2.761561 1.378004 2.434002 3.797750 2.822892 1.451429 2.426491 4.542083 0.000000 5.309193 5.713205 2.521603 2.900797 1.512871 3.834607 2.539482 3.597633 4.335587 0.000000 4.068740 2.410520 2.811589 4.307006 2.456267 2.480603 1.421554 5.075709 1.395134 3.851452 0.000000 4.079627 5.717142 2.119400 1.100726 2.620786 3.333994 3.992043 2.196504 4.519377 2.458286 4.785235 0.000000 2.566849 4.860022 2.096782 1.103746 3.328135 2.551224 4.465912 2.175419 3.968144 3.869634 4.738696 1.791325 0.000000 5.678953 4.589392 3.395091 4.654377 2.144785 3.928610 1.092549 5.390521 3.419027 2.729736 2.185145 4.684846 5.414345 0.000000 3.015220 5.074638 2.785345 2.182384 3.823411 3.055837 4.814507 1.102498 4.280745 4.373499 5.021557 3.104093 2.496545 5.717972 0.000000 4.379982 5.891383 2.808770 2.205761 3.226615 3.734157 4.370276 1.104594 4.788386 3.200214 5.054592 2.576072 3.107538 5.022811 1.794795 0.000000 4.241703 6.516494 3.464829 2.176150 4.315781 4.215182 5.590940 1.104699 5.559195 4.299818 6.134473 2.524008 2.516612 6.369372 1.787012 1.790281 0.000000 5.566725 6.204049 2.908818 2.989240 2.187639 4.232472 3.237364 3.951901 4.854754 1.106933 4.474072 2.217589 3.784279 3.432612 4.833902 3.766443 4.461322 0.000000 6.198811 6.175601 3.417799 3.982960 2.141279 4.603204 2.608654 4.584204 4.817026 1.101725 4.027892 3.550437 4.948199 2.335414 5.308235 4.036098 5.305466 1.779319 0.000000 5.472909 6.222794 2.833196 2.801027 2.190926 4.181928 3.318296 3.035160 4.871050 1.104956 4.542496 2.378110 3.874306 3.558549 3.903925 2.416534 3.631311 1.785045 1.781694 0.000000 4.915917 2.647901 3.904533 5.399872 3.450428 3.467099 2.200240 6.130011 2.154660 4.737910 1.092980 5.859937 5.807180 2.542197 6.020737 6.057863 7.201311 5.369494 4.725128 5.464106 0.000000 2.246361 1.018416 3.755240 4.730313 4.574897 2.360707 4.352295 5.307960 1.926533 6.055658 3.220538 5.639756 4.499022 5.336409 4.724619 5.815055 6.186028 6.476781 6.662749 6.464606 3.622787 0.000000 C8H11NOS 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 0 158.1567 AuxInfo=1/0/N:8,10,4,7,11,5,9,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1/rA:22S1ONCC3C3C3CC3CC3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s4;s2s6;s5;s7s9;s4;s4;s7;s8;s8;s8;s10;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1933874 0.9488365 0.5589572 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= 4278 NPrTT= 21173 LenC2= 4071 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.648488641800 -838.712722888161 -0.064234246361 -838.778479826132 -0.065756937971 -838.364378184254 0.414101641878 -838.810435643566 -0.446057459312 -838.845852817115 -0.035417173549 -838.847674913482 -0.001822096368 -838.847970860754 -0.000295947272 -838.848002160713 -0.000031299959 -838.848007301272 -0.000005140559 -838.848109224261 -0.000101922989 -838.848109248205 -0.000000023944 -838.848109337065 -0.000000088860 -838.848109469222 -0.000000132156 -838.848109488337 -0.000000019116 -838.848109489072 -0.000000000734 -838.848109489138 -0.000000000067 -838.848109489137 0.000000000001 -838.848109489159 -0.000000000022 -838.848109489 19 8.355954583117e+02 -3.376177280829e+03 9.997931571900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 4.69D+02 1.68D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.78D+02 2.48D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 9.59D-01 8.88D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 4.78D-04 2.17D-03. 40 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 5.76D-08 2.96D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 7.10D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.02D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 311 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.744 -15.239 145.642 2.224 6.021 60.985 323.690 -83.388 342.923 6.298 24.702 95.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.200S 2017-07-14T23:37:58.000+02:00 -88.03535 -18.78309 -14.08458 -9.98061 -9.97876 -9.97271 -9.95007 -9.92450 -9.92384 -9.92346 -9.90064 -7.63682 -5.66059 -5.65187 -5.64897 -0.97129 -0.92010 -0.76407 -0.74306 -0.69938 -0.67356 -0.63234 -0.60331 -0.56946 -0.54478 -0.51063 -0.47232 -0.44557 -0.42991 -0.41943 -0.40785 -0.38672 -0.38434 -0.37491 -0.36226 -0.35428 -0.34206 -0.32888 -0.32098 -0.31008 -0.29858 -0.27336 -0.22742 -0.18918 -0.17452 -0.08022 -0.04375 0.04934 0.06479 0.06914 0.07255 0.08346 0.09149 0.10434 0.11658 0.12212 0.12993 0.13359 0.14305 0.15116 0.16520 0.17617 0.18540 0.19424 0.20589 0.21869 0.22994 0.24383 0.24583 0.25955 0.27479 0.29028 0.29838 0.30028 0.31980 0.33932 0.34183 0.34986 0.35680 0.36059 0.37451 0.39185 0.40260 0.40980 0.42142 0.42389 0.47361 0.47446 0.48002 0.49899 0.52687 0.54861 0.57077 0.59686 0.60084 0.65739 0.68593 0.69391 0.70836 0.72734 0.77114 0.81735 0.86156 0.86396 0.89121 0.92024 0.94394 0.96164 0.96949 0.99742 1.01329 1.04662 1.05690 1.07159 1.09322 1.10684 1.11240 1.15784 1.18161 1.19482 1.25418 1.33305 1.37222 1.46573 1.73985 5.15177 5.20855 5.23354 7.46786 22.31064 22.46668 22.51570 22.56958 22.60885 22.61912 22.63655 22.72817 31.47550 41.53533 191.71557 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 S O N C C C C C C C C H H H H H H H H H H H -0.080716 -0.393330 -0.106298 -0.362769 0.362558 -0.553153 -0.332274 -0.657516 0.422852 -0.797846 -0.265086 0.228546 0.264500 0.236324 0.265952 0.210508 0.225030 0.241969 0.244030 0.242401 0.263522 0.340795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C -0.080716 -0.052536 -0.106298 0.130277 0.362558 -0.553153 -0.095950 0.043974 0.422852 -0.069446 -0.001563 0.00000 -2.24996940e+00 5.85544458e-01 -3.61735673e-02 1.46744427e+02 -1.52390158e+01 1.45642241e+02 2.22442142e+00 6.02149499e+00 6.09848620e+01 -10.2834 -6.8241 -0.0009 0.0020 0.0021 10.7649 78.5275 110.7381 134.3811 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 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 78.4973 110.7019 134.3606 180.2297 205.1418 220.9580 283.9723 330.0557 338.4096 342.3192 386.9342 440.3092 462.8081 512.9604 535.0482 580.2727 605.0783 674.1827 713.3700 723.4576 771.5766 819.6145 842.7350 918.2165 927.8760 993.6194 1025.9041 1043.5737 1089.0936 1110.7617 1134.0938 1175.8778 1227.1730 1247.4634 1256.5031 1293.8504 1340.6914 1353.3963 1389.8612 1407.4054 1410.0962 1429.9216 1460.5432 1466.7420 1470.3923 1486.7797 1490.1802 1577.2706 1622.4933 2978.5102 2993.5627 3028.3241 3056.3631 3086.9103 3089.8787 3093.8373 3101.9966 3112.7679 3167.1744 3185.3600 4.5706 3.1077 3.7499 3.6595 1.0359 1.0641 5.4141 4.9803 3.3742 5.6187 2.5953 4.5476 5.9676 3.9624 3.2372 4.7522 4.0943 1.1441 4.5899 4.8227 1.4787 1.3217 2.3758 1.3629 3.0870 1.7482 2.2899 1.4798 2.0378 1.9261 1.3999 2.9160 3.9598 1.9295 1.8409 2.1508 1.9499 1.3701 1.2195 1.4223 1.8416 2.5043 1.0774 1.0629 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