Gaussian 09 GINC-KIMIK2031 CBGUSER 000034778 EM64L-G09RevD.01 8-May-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 152.17199999999997 0 1 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6738.inp" -scrdir="/scratch/" chk=000034778.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 000034778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 5 6 3 4 5 6 9 7 10 8 12 11 13 11 14 15 16 17 18 19 20 21 1.7243 1.7045 1.4353 1.4159 1.3983 1.3747 1.4851 1.3974 1.4995 1.4088 1.0814 1.3874 1.0872 1.3963 1.0862 1.0965 1.0934 1.0934 1.0933 1.0934 1.0962 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 6 2 2 7 1 1 2 1 1 3 4 4 11 5 5 11 3 3 3 15 15 16 4 4 4 18 18 19 7 7 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 6 4 5 5 6 9 9 7 10 10 2 8 8 3 12 12 11 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 92.487 130.5765 111.212 118.2115 112.9068 124.8154 122.2778 120.4066 122.7814 116.812 111.3652 127.1114 121.5235 112.029 120.0249 127.9461 120.3264 120.9533 118.7203 118.892 120.9774 120.1307 110.9947 111.3006 111.2937 106.534 106.5483 109.9565 110.7442 110.7394 111.7302 110.5225 106.4817 106.4649 120.6401 119.8224 119.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 1 1 2 2 4 4 13 13 5 5 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 5 5 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 2 8 3 12 6 9 6 9 7 10 7 10 1 8 1 8 1 12 1 12 15 16 17 15 16 17 11 13 11 13 18 19 20 18 19 20 11 14 11 14 8 21 8 21 7 21 7 21 -0.0133 179.9906 -0.001 -179.9934 179.9763 0.0124 -0.0248 -179.9888 -179.9962 -0.056 0.005 179.9453 0.0236 -179.98 -179.9774 0.019 0.0148 -179.9935 179.9798 -0.0286 179.9959 -61.5278 61.5062 0.0352 118.5115 -118.4545 -0.0383 179.9817 -179.9821 0.038 -61.4659 61.5088 -179.9906 118.4764 -118.5489 -0.0483 179.986 -0.0078 -0.0097 179.9964 0.0481 -179.9855 -179.9715 -0.0051 -0.0241 -179.9906 179.9698 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3919 LenP2D= 13786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.16D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.00964 0.01499 0.01509 0.01773 0.01844 0.01924 0.02005 0.02046 0.02057 0.02170 0.02175 0.02207 0.02209 0.07008 0.07173 0.07253 0.07364 0.12819 0.15642 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16091 0.16240 0.19938 0.21993 0.24019 0.24499 0.24952 0.25229 0.25989 0.31527 0.32728 0.33416 0.34079 0.34226 0.34392 0.34426 0.34431 0.34638 0.34918 0.35186 0.35271 0.35326 0.36254 0.40095 0.40348 0.43146 0.45045 0.46146 0.47560 0.50327 0.51970 RFO step: Lambda=-7.12813622D-07. 1 2 0.00054168 0.00000022 0.00000017 0.00000002 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 D48 3.42672 3.40366 2.78007 2.71594 2.71451 2.60765 2.86449 2.66957 2.87467 2.66193 2.05857 2.68264 2.07198 2.65917 2.06858 2.08528 2.08810 2.08811 2.08833 2.08832 2.08471 2.06974 1.55401 2.27185 1.95328 2.05806 1.96218 2.21167 2.10934 2.06208 2.15063 2.07048 1.95614 2.17213 2.15491 1.99917 2.06468 2.21933 2.13903 2.06821 2.07595 2.05443 2.11524 2.11352 1.92682 1.95233 1.95234 1.87678 1.87678 1.87527 1.95572 1.95573 1.92417 1.87124 1.87659 1.87660 2.09787 2.09126 2.09405 0.00000 -3.14158 0.00000 3.14159 3.14158 -0.00002 -0.00001 3.14158 -3.14158 0.00000 0.00001 3.14159 0.00001 3.14158 -3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00001 3.14159 -1.05242 1.05240 -0.00001 2.08917 -2.08920 -0.00001 3.14159 -3.14159 0.00001 -1.05224 1.05217 3.14157 2.08934 -2.08943 -0.00004 3.14157 -0.00001 0.00000 -3.14158 0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14158 3.14157 0.00000 -0.00018 -0.00015 0.00008 0.00016 -0.00014 0.00004 -0.00011 0.00006 -0.00004 0.00012 0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00008 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00003 0.00015 0.00006 0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00004 0.00016 -0.00020 -0.00005 -0.00004 0.00009 -0.00014 -0.00005 0.00019 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00009 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00003 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 -0.00048 -0.00001 0.00023 -0.00047 0.00012 -0.00030 0.00016 -0.00007 0.00029 0.00002 0.00001 -0.00011 0.00009 -0.00009 0.00020 -0.00016 -0.00016 -0.00007 -0.00007 0.00014 0.00006 0.00056 0.00007 0.00016 -0.00023 0.00012 -0.00028 0.00015 0.00015 0.00050 -0.00064 -0.00028 -0.00009 0.00037 -0.00056 -0.00053 0.00109 -0.00014 0.00012 0.00002 -0.00027 0.00025 0.00002 0.00005 -0.00014 -0.00015 -0.00032 -0.00031 0.00087 0.00013 0.00012 -0.00013 0.00077 -0.00045 -0.00046 0.00012 0.00028 -0.00040 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00046 0.00045 -0.00001 -0.00046 0.00045 0.00001 0.00000 0.00000 -0.00001 -0.00058 0.00059 0.00000 -0.00057 0.00060 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00072 -0.00051 0.00001 0.00024 -0.00044 0.00013 -0.00031 0.00016 -0.00007 0.00029 0.00003 0.00002 -0.00010 0.00010 -0.00009 0.00021 -0.00016 -0.00016 -0.00007 -0.00006 0.00014 0.00007 0.00058 0.00008 0.00015 -0.00023 0.00012 -0.00027 0.00015 0.00015 0.00050 -0.00064 -0.00028 -0.00007 0.00036 -0.00056 -0.00050 0.00106 -0.00014 0.00012 0.00002 -0.00026 0.00024 0.00002 0.00005 -0.00014 -0.00015 -0.00031 -0.00031 0.00086 0.00013 0.00012 -0.00014 0.00076 -0.00044 -0.00045 0.00012 0.00028 -0.00040 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00046 0.00045 -0.00001 -0.00046 0.00045 0.00001 0.00000 0.00000 -0.00001 -0.00058 0.00058 0.00000 -0.00057 0.00060 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 3.42599 3.40314 2.78008 2.71617 2.71406 2.60778 2.86418 2.66972 2.87460 2.66223 2.05860 2.68265 2.07188 2.65927 2.06849 2.08548 2.08795 2.08795 2.08826 2.08826 2.08486 2.06981 1.55459 2.27193 1.95342 2.05784 1.96230 2.21140 2.10949 2.06223 2.15112 2.06983 1.95586 2.17206 2.15527 1.99861 2.06418 2.22040 2.13889 2.06832 2.07598 2.05417 2.11548 2.11354 1.92686 1.95219 1.95219 1.87647 1.87647 1.87613 1.95584 1.95585 1.92403 1.87200 1.87615 1.87615 2.09799 2.09154 2.09366 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 3.14158 -1.05288 1.05285 -0.00002 2.08871 -2.08875 0.00000 -3.14159 -3.14159 0.00001 -1.05282 1.05276 3.14156 2.08877 -2.08884 -0.00003 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000059 0.002443 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.542439e-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 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 5 6 3 4 5 6 9 7 10 8 12 11 13 11 14 15 16 17 18 19 20 21 1.8133 1.8011 1.4712 1.4372 1.4365 1.3799 1.5158 1.4127 1.5212 1.4086 1.0893 1.4196 1.0964 1.4072 1.0946 1.1035 1.105 1.105 1.1051 1.1051 1.1032 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 3 3 4 2 2 6 2 2 7 1 1 2 1 1 3 4 4 11 5 5 11 3 3 3 15 15 16 4 4 4 18 18 19 7 7 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 6 4 5 5 6 9 9 7 10 10 2 8 8 3 12 12 11 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 89.0383 130.1674 111.9144 117.9182 112.4245 126.7192 120.8564 118.1485 123.2219 118.6296 112.0788 124.454 123.4672 114.544 118.2976 127.1584 122.5572 118.4995 118.9434 117.7099 121.1942 121.0959 110.3984 111.8602 111.8606 107.5318 107.5317 107.445 112.0544 112.055 110.247 107.214 107.5207 107.5212 120.199 119.8205 119.9805 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 1 1 2 2 4 4 13 13 5 5 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 5 5 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 2 8 3 12 6 9 6 9 7 10 7 10 1 8 1 8 1 12 1 12 15 16 17 15 16 17 11 13 11 13 18 19 20 18 19 20 11 14 11 14 8 21 8 21 7 21 7 -0.0003 -179.9992 0.0 -180.0003 179.999 -0.0013 -0.0004 179.9993 180.0009 0.0003 0.0003 179.9996 0.0004 179.9994 -179.9991 -0.0001 0.0002 180.0005 -179.9995 0.0008 179.9996 -60.2991 60.2983 -0.0007 119.7006 -119.7021 -0.0005 -180.0 -179.9999 0.0006 -60.289 60.285 179.9985 119.7103 -119.7156 -0.0021 -180.0011 -0.0003 0.0001 180.0008 0.0005 179.9997 180.0 -0.0008 -0.0002 180.0005 -180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.585578 0.000000 2.559840 1.435260 0.000000 3.925530 1.415888 2.590060 0.000000 1.724281 1.398319 2.338285 2.414935 0.000000 1.704461 2.342183 1.374724 3.720687 2.476568 0.000000 4.499717 2.441381 3.822602 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74099 1.22742 0.97680 1.00752 1.08699 0.80744 1.79145 1.80055 1.80722 0.21119 0.20949 0.20914 0.62045 0.74141 0.81768 0.26930 0.48630 0.84249 1.17425 0.81375 0.75017 0.42692 0.92536 0.91280 0.81896 -0.03143 -0.27288 0.19840 1.17431 0.81389 0.75534 0.30873 0.90454 0.91183 0.80194 -0.15524 -0.14577 0.20506 1.17435 0.81385 0.75787 0.36347 0.92747 0.90574 0.76462 -0.14736 -0.15039 0.20544 1.17426 0.81376 0.74056 0.69354 0.91608 0.90796 0.83093 0.04525 0.02275 0.29229 1.17427 0.81404 0.74711 0.72163 0.95273 0.87185 0.84609 0.25921 0.07575 0.31670 1.17434 0.81402 0.75248 0.52058 0.92898 0.93254 0.78089 0.12615 0.16832 0.25874 1.17433 0.81411 0.74910 0.52232 0.90388 0.94742 0.78341 -0.01101 0.17529 0.22872 1.17414 0.81427 0.72441 0.72334 0.92673 0.89889 0.93138 0.22465 0.17140 0.21730 1.17415 0.81426 0.72456 0.73200 0.94412 0.88112 0.92828 0.24834 0.15556 0.22200 1.17437 0.81412 0.75609 0.49974 0.93928 0.92738 0.76343 0.13321 -0.02468 0.24488 0.51186 0.20145 0.52059 0.24112 0.51922 0.23646 0.51468 0.25097 0.51461 0.25842 0.51462 0.25838 0.51473 0.26009 0.51471 0.26013 0.51587 0.24422 0.52028 0.24767 -0.2013 1.5230 -0.0009 1.5362 -63.8266 -68.5721 -76.3912 -1.7691 -0.0008 -0.0005 5.7700 1.0245 -6.7945 -1.7691 -0.0008 -0.0005 28.1538 31.3539 0.0128 20.0190 6.3696 0.0029 8.1612 14.0510 0.0047 -0.0042 -1154.0562 -1163.6539 -99.7871 -29.9511 -0.0162 -63.2384 -0.0050 -0.0196 -0.0189 -389.3122 -257.9341 -213.7798 -0.0004 -0.0098 -19.3675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703660 0.000000 2.685718 1.471152 0.000000 4.061262 1.437211 2.637704 0.000000 1.813340 1.436455 2.409378 2.462156 0.000000 1.801138 2.370069 1.379909 3.766722 2.534298 0.000000 4.582968 2.444761 3.864475 1.412674 2.776316 4.782159 0.000000 2.857035 2.505861 3.752560 2.887736 1.408634 3.928423 2.450508 0.000000 4.133247 2.669949 1.515824 3.306550 3.870361 2.519422 4.704178 5.142316 0.000000 5.300244 2.602946 3.223000 1.521210 3.888901 4.569407 2.523701 4.407169 3.167470 0.000000 4.129681 2.855505 4.310058 2.483803 2.409940 4.862554 1.419589 1.407174 5.468541 3.853769 0.000000 2.508190 3.423396 2.215121 4.780426 3.593920 1.089349 5.855054 4.967668 2.848463 5.425424 5.947255 0.000000 5.679042 3.436390 4.781426 2.162401 3.872677 5.802867 1.096445 3.434929 5.415058 2.690515 2.173465 6.859206 0.000000 3.053068 3.495313 4.593711 3.982362 2.186270 4.495581 3.449906 1.094645 6.052780 5.501731 2.183916 5.446052 4.346265 0.000000 4.398653 3.553625 2.163656 4.367782 4.559422 2.612504 5.746094 5.916094 1.103481 4.261469 6.404971 2.487610 6.498990 6.732966 0.000000 4.755000 3.020316 2.183119 3.352048 4.299898 3.256064 4.728560 5.464898 1.104976 2.937506 5.626612 3.613749 5.316658 6.422270 1.781362 0.000000 4.755017 3.020318 2.183126 3.352030 4.299910 3.256079 4.728542 5.464904 1.104978 2.937464 5.626606 3.613761 5.316632 6.422276 1.781362 1.781579 0.000000 5.512551 2.948191 3.244058 2.190380 4.285073 4.585066 3.267010 4.947121 2.908384 1.105095 4.519943 5.333249 3.461828 6.023770 3.932044 2.918028 2.311904 0.000000 5.512541 2.948173 3.244019 2.190384 4.285068 4.585037 3.267044 4.947137 2.908312 1.105090 4.519974 5.333218 3.461874 6.023791 3.931982 2.311879 2.917893 1.779124 0.000000 6.192603 3.499131 4.295748 2.166244 4.627028 5.618061 2.587989 4.862710 4.253293 1.103183 4.007526 6.507295 2.281845 5.933523 5.338324 3.945031 3.945001 1.781090 1.781092 0.000000 5.025199 3.950556 5.404625 3.464998 3.410416 5.913128 2.182019 2.172567 6.551862 4.705702 1.095260 6.990719 2.494881 2.519860 7.498364 6.675021 6.675011 5.396224 5.396267 4.655957 0.000000 1.2767351 1.0438203 0.5784943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3913 LenP2D= 13660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -784.206551268515 -784.258356149389 -0.051804880875 -784.456383217988 -0.198027068599 -784.462654085606 -0.006270867618 -784.497468086818 -0.034814001212 -784.498236101815 -0.000768014996 -784.498294425035 -0.000058323220 -784.498309656312 -0.000015231277 -784.498310870286 -0.000001213974 -784.498325881430 -0.000015011145 -784.498326020143 -0.000000138712 -784.498325974683 0.000000045460 -784.498326048129 -0.000000073446 -784.498326050425 -0.000000002296 -784.498326050483 -0.000000000058 -784.498326050503 -0.000000000020 -784.498326050500 0.000000000003 -784.498326051 17 7.822820351574e+02 -3.167615369448e+03 9.385193766021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91912339e-02 5.99178196e-01 -3.39725121e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004431381 -0.072983269 -0.000016512 0.003872189 0.013861048 0.000047647 -0.013705927 0.009782422 -0.000051418 0.008509252 0.016950454 -0.000089444 0.035897851 -0.004784675 0.000005608 -0.016234660 0.028202031 0.000029415 -0.003602442 0.009362999 0.000062659 -0.002930243 -0.008953010 0.000003857 -0.012672328 0.004466265 0.000039145 0.001989315 0.005980863 0.000078818 0.008260981 -0.022536006 -0.000040336 -0.004191237 0.000789938 -0.000002575 0.001499976 0.006130543 -0.000001689 0.000746897 -0.006272421 0.000004949 -0.005419863 -0.001291995 -0.000012303 0.002327449 0.006742338 0.003218271 0.002312356 0.006753805 -0.003229002 -0.006648887 0.005363737 -0.002750987 -0.006650462 0.005363616 0.002711736 0.005465207 0.000094302 -0.000013757 0.005605955 -0.003022983 0.000005915 0.072983269 0.012621335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.513584404755 -784.513593023840 -0.000008619085 -784.513590547074 0.000002476766 -784.513593890827 -0.000003343753 -784.513593980265 -0.000000089438 -784.513593983031 -0.000000002766 -784.513593984194 -0.000000001163 -784.513593984261 -0.000000000067 -784.513593984270 -0.000000000009 -784.513593984258 0.000000000012 -784.513593984 10 7.813910518086e+02 -3.137513578715e+03 9.240226324360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106599 -9.934945 -9.922775 -9.919813 -9.919726 -9.917442 -9.908707 -9.905594 -9.900096 -9.899011 -9.894571 -7.708333 -5.730404 -5.725923 -5.719222 -0.810094 -0.754298 -0.716862 -0.680253 -0.656752 -0.631029 -0.597456 -0.544686 -0.524841 -0.493239 -0.432585 -0.425544 -0.415933 -0.389012 -0.381241 -0.374086 -0.363587 -0.356213 -0.338969 -0.338003 -0.337650 -0.312421 -0.301073 -0.292064 -0.281722 -0.240453 -0.210004 -0.185436 -0.053910 -0.030173 0.000838 0.010052 0.054042 0.081885 0.098212 0.110898 0.116572 0.129678 0.139105 0.143175 0.146478 0.153618 0.158626 0.163161 0.185724 0.199665 0.217405 0.227338 0.233502 0.233730 0.273450 0.283362 0.285150 0.285487 0.292796 0.309387 0.334395 0.335563 0.342135 0.356822 0.364283 0.366379 0.370868 0.376359 0.385248 0.397536 0.406421 0.418197 0.423492 0.444157 0.449659 0.468769 0.485916 0.489310 0.524847 0.541456 0.556228 0.564867 0.589906 0.596366 0.610415 0.629604 0.660905 0.686735 0.745705 0.778232 0.793260 0.826964 0.857376 0.905324 0.924859 0.974073 0.979502 1.002965 1.006803 1.010721 1.080492 1.087194 1.134668 1.150700 1.172393 1.183610 1.205319 1.212032 1.262888 1.283950 1.396063 1.442953 5.100054 5.132883 5.238378 7.462810 22.292764 22.516963 22.577686 22.594619 22.610652 22.638445 22.665960 22.704018 22.741499 22.793056 191.726995 121.095904 15.953236 15.953896 15.955390 15.955949 15.953728 15.954935 15.956075 15.954907 15.956128 15.955817 18.391824 17.453631 17.459415 17.470752 1.594986 1.591416 1.601736 1.646038 1.754414 1.476593 1.695403 1.468187 1.583276 1.376508 1.295159 1.222957 1.406711 0.879892 1.303099 1.331395 0.981794 1.322769 1.380612 1.257805 1.039093 1.644985 1.505499 1.715638 1.174555 1.267042 1.286331 1.470048 1.495377 1.513163 1.963906 1.485420 2.084846 1.215641 1.573335 1.150894 1.184187 1.076378 1.145585 1.224930 1.077404 1.332080 1.231070 1.216405 1.356234 0.751210 1.308061 1.144114 1.219976 0.968701 1.211559 1.627812 1.510116 1.248957 1.546432 1.343676 2.117860 1.376005 2.047606 1.662172 1.435210 2.477388 1.473413 1.563609 1.452252 1.976461 2.039557 1.501536 2.395730 2.437375 1.529958 1.742805 1.520085 2.760818 2.220682 2.127618 2.444279 1.596115 2.606885 2.316163 2.863401 3.261591 2.546323 2.440855 2.690027 2.218515 2.171968 2.175709 3.137259 2.891017 2.973213 3.085033 2.991867 2.991632 3.092352 2.553297 2.695405 2.746568 2.875793 2.731319 2.841653 2.557287 2.948685 2.503429 2.810904 2.906300 2.701788 2.916543 13.840720 13.892188 13.872556 29.801483 57.410936 57.406129 57.407385 57.407710 57.394168 57.403448 57.398800 57.396126 57.390475 57.382150 495.300131 7.813910518086D+02 PT508.300S Mon May 8 17:08:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S C C C C C C C C C C H H H H H H H H H H 0.346163 0.283702 0.425368 0.384939 -0.437378 -0.779369 -0.457043 -0.287561 -0.806509 -0.824386 -0.227827 0.286692 0.238284 0.244317 0.234349 0.226969 0.226991 0.225183 0.225160 0.239907 0.232048 0.00000 -9.91744 -9.90871 -9.90559 -9.90010 -9.89901 -9.89457 -7.70833 -5.73040 -5.72592 -5.71922 -0.81009 -0.75430 -0.71686 -0.68025 -0.65675 -0.63103 -0.59746 -0.54469 -0.52484 -0.49324 -0.43258 -0.42554 -0.41593 -0.38901 -0.38124 -0.37409 -0.36359 -0.35621 -0.33897 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74105 1.22734 0.97798 1.00712 1.08851 0.85026 1.79022 1.79760 1.80790 0.21169 0.21040 0.20952 0.59950 0.69701 0.81876 0.32162 0.50961 0.88260 1.17434 0.81381 0.74757 0.49274 0.90742 0.89431 0.80654 -0.04074 -0.31060 0.20850 1.17438 0.81394 0.75474 0.34733 0.89199 0.90022 0.79199 -0.15363 -0.15801 0.20564 1.17441 0.81388 0.75585 0.40292 0.91560 0.89419 0.76141 -0.13880 -0.15027 0.21020 1.17440 0.81379 0.73742 0.72764 0.88866 0.87812 0.81531 0.05567 0.00998 0.28744 1.17441 0.81403 0.74451 0.74101 0.93191 0.84119 0.82772 0.26015 0.07690 0.31844 1.17439 0.81405 0.75210 0.53883 0.91971 0.92016 0.77399 0.11654 0.15925 0.26507 1.17435 0.81412 0.74981 0.53626 0.90241 0.94368 0.77920 -0.00942 0.16427 0.23298 1.17419 0.81430 0.72284 0.73788 0.91732 0.88641 0.92623 0.21675 0.17920 0.22057 1.17419 0.81429 0.72288 0.74225 0.93885 0.86916 0.92291 0.24757 0.15715 0.22483 1.17441 0.81416 0.75541 0.51774 0.93304 0.91184 0.76002 0.13068 -0.00997 0.24879 0.50975 0.22036 0.51676 0.25691 0.51456 0.24103 0.51113 0.25782 0.50971 0.26428 0.50971 0.26428 0.50972 0.26450 0.50972 0.26450 0.51221 0.25429 0.51569 0.25618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S C C C C C C C C C C H H H H H H H H H H 0.251313 0.306090 0.431429 0.360618 -0.388437 -0.730269 -0.434080 -0.287670 -0.795687 -0.814086 -0.236106 0.269891 0.226335 0.244412 0.231056 0.226006 0.226005 0.225776 0.225777 0.233493 0.228135 0.00000 -5.61636925e-02 6.84433250e-01 -9.25099074e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1428 1.7397 -0.0002 1.7455 -63.5438 -67.8522 -77.3913 -2.5599 -0.0004 -0.0010 6.0520 1.7436 -7.7955 -2.5599 -0.0004 -0.0010 26.4349 36.8647 -0.0025 19.9880 8.3738 -0.0008 8.0459 15.9996 -0.0005 -0.0011 -1189.2197 -1219.8127 -101.8933 -33.1548 0.0218 -66.3606 0.0633 0.0386 0.0676 -404.9479 -267.5605 -227.8234 0.0159 0.0108 -19.7623 0 -784.513594 1.741E-9 8.33E-5 4.4994947,1.2962913,-5.795786,-1.9032444,-0.0002828,-0.0007066 C01 [X(C10H10S1)] -0.0561637 0.6844332 -0.0000925 @ 0.000092317 0.000305344 0.000000368 -0.000090468 -0.000241316 0.000000093 0.000012532 0.000035333 0.000000108 -0.000070652 0.000042179 -0.000000109 -0.000159063 0.000131997 -0.000000999 -0.000101638 -0.000011355 -0.000000319 0.000107799 0.000106644 0.000001336 0.000072590 -0.000207306 -0.000000319 0.000222799 0.000057409 -0.000001117 -0.000092728 -0.000057143 -0.000002580 -0.000013940 0.000112985 -0.000000852 -0.000013682 -0.000116648 0.000000302 -0.000011337 -0.000015359 -0.000000168 0.000009457 0.000028071 0.000000474 -0.000079520 0.000005773 0.000000136 -0.000047905 -0.000082502 0.000010585 -0.000047684 -0.000083388 -0.000009524 0.000074404 -0.000001912 -0.000023268 0.000073794 -0.000001400 0.000025236 0.000047741 0.000041168 0.000000344 0.000015182 -0.000048573 0.000000275 152.17199999999997 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000034778 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7138.inp" -scrdir="/scratch/" chk=000034778-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 000034778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000474 0.000104 0.004313 0.001240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.333425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.5862946229 138 316 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703660 0.000000 2.685718 1.471152 0.000000 4.061261 1.437211 2.637703 0.000000 1.813340 1.436455 2.409379 2.462155 0.000000 1.801138 2.370069 1.379909 3.766721 2.534298 0.000000 4.582967 2.444761 3.864474 1.412674 2.776316 4.782159 0.000000 2.857035 2.505861 3.752560 2.887735 1.408634 3.928423 2.450508 0.000000 4.133247 2.669948 1.515824 3.306549 3.870362 2.519422 4.704178 5.142316 0.000000 5.300244 2.602947 3.223000 1.521210 3.888901 4.569407 2.523702 4.407170 3.167469 0.000000 4.129681 2.855505 4.310058 2.483802 2.409940 4.862555 1.419589 1.407174 5.468541 3.853770 0.000000 2.508191 3.423396 2.215121 4.780426 3.593921 1.089349 5.855054 4.967667 2.848463 5.425424 5.947255 0.000000 5.679042 3.436390 4.781426 2.162401 3.872677 5.802867 1.096445 3.434930 5.415057 2.690515 2.173465 6.859206 0.000000 3.053068 3.495313 4.593712 3.982362 2.186270 4.495582 3.449906 1.094645 6.052780 5.501732 2.183916 5.446053 4.346265 0.000000 4.398654 3.553625 2.163656 4.367781 4.559423 2.612504 5.746094 5.916094 1.103482 4.261469 6.404971 2.487609 6.498990 6.732967 0.000000 4.755001 3.020316 2.183119 3.352047 4.299899 3.256065 4.728560 5.464898 1.104977 2.937505 5.626612 3.613749 5.316657 6.422270 1.781362 0.000000 4.755018 3.020319 2.183126 3.352031 4.299911 3.256079 4.728542 5.464904 1.104979 2.937464 5.626607 3.613761 5.316632 6.422277 1.781362 1.781579 0.000000 5.512552 2.948191 3.244058 2.190380 4.285073 4.585066 3.267010 4.947121 2.908384 1.105095 4.519943 5.333249 3.461827 6.023770 3.932044 2.918027 2.311904 0.000000 5.512541 2.948173 3.244018 2.190384 4.285069 4.585036 3.267044 4.947137 2.908311 1.105090 4.519973 5.333217 3.461874 6.023791 3.931981 2.311878 2.917893 1.779124 0.000000 6.192603 3.499131 4.295747 2.166244 4.627028 5.618061 2.587989 4.862710 4.253292 1.103183 4.007525 6.507295 2.281844 5.933523 5.338324 3.945030 3.945001 1.781090 1.781092 0.000000 5.025198 3.950556 5.404625 3.464998 3.410416 5.913129 2.182019 2.172567 6.551862 4.705702 1.095260 6.990719 2.494882 2.519860 7.498364 6.675021 6.675012 5.396224 5.396266 4.655956 0.000000 C10H10S 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 0 152.17199999999997 AuxInfo=1/0/N:10,9,11,7,8,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SC3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;s2;s2;s1s2;s1s3;s4;s5;s3;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2767349 1.0438204 0.5784944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3913 LenP2D= 13660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -784.246681118971 -784.284411973417 -0.037730854446 -784.477745270181 -0.193333296764 -784.481145321548 -0.003400051368 -784.512411415198 -0.031266093650 -784.513437247230 -0.001025832031 -784.513485135413 -0.000047888183 -784.513499354325 -0.000014218912 -784.513500681174 -0.000001326848 -784.513557712143 -0.000057030970 -784.513557883188 -0.000000171044 -784.513557839947 0.000000043241 -784.513557912230 -0.000000072283 -784.513557914114 -0.000000001884 -784.513557914243 -0.000000000129 -784.513557914260 -0.000000000018 -784.513557914253 0.000000000008 -784.513557914 17 7.813912570403e+02 -3.137513911811e+03 9.240228022339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347495. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.24D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 9.07D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 1.17D+00 1.11D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 9.43D-04 5.90D-03. 44 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 1.39D-07 4.26D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 1.34D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 2.03D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.511 3.458 142.249 -0.010 0.006 56.501 346.167 -3.629 284.025 -0.025 0.015 87.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.900S Mon May 8 17:11:35 2017 -88.10659 -9.93494 -9.92276 -9.91981 -9.91972 -9.91744 -9.90871 -9.90560 -9.90009 -9.89900 -9.89457 -7.70833 -5.73040 -5.72592 -5.71922 -0.81009 -0.75429 -0.71686 -0.68025 -0.65675 -0.63103 -0.59745 -0.54468 -0.52484 -0.49324 -0.43258 -0.42554 -0.41593 -0.38901 -0.38124 -0.37408 -0.36359 -0.35621 -0.33897 -0.33800 -0.33765 -0.31242 -0.30107 -0.29206 -0.28172 -0.24045 -0.21000 -0.18544 -0.05391 -0.03017 0.00086 0.01005 0.05407 0.08189 0.09821 0.11091 0.11658 0.12969 0.13912 0.14317 0.14649 0.15361 0.15862 0.16316 0.18573 0.19965 0.21741 0.22736 0.23350 0.23374 0.27344 0.28339 0.28513 0.28553 0.29280 0.30939 0.33440 0.33564 0.34213 0.35684 0.36430 0.36639 0.37089 0.37635 0.38531 0.39757 0.40644 0.41820 0.42350 0.44419 0.44971 0.46877 0.48592 0.48933 0.52490 0.54146 0.55627 0.56489 0.58989 0.59638 0.61040 0.62961 0.66099 0.68672 0.74573 0.77821 0.79329 0.82693 0.85739 0.90533 0.92486 0.97413 0.97952 1.00296 1.00681 1.01072 1.08052 1.08720 1.13468 1.15070 1.17244 1.18361 1.20537 1.21203 1.26292 1.28392 1.39607 1.44295 5.10007 5.13292 5.23842 7.46283 22.29277 22.51697 22.57769 22.59462 22.61066 22.63845 22.66596 22.70402 22.74150 22.79306 191.72700 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 S C C C C C C C C C C H H H H H H H H H H 0.251196 0.305527 0.431582 0.360903 -0.388183 -0.730239 -0.434076 -0.287687 -0.795653 -0.813972 -0.236127 0.269885 0.226351 0.244402 0.231032 0.225985 0.225984 0.225739 0.225740 0.233473 0.228138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.251196 0.305527 0.431582 0.360903 -0.388183 -0.460354 -0.207726 -0.043284 -0.112651 -0.129020 -0.007989 0.00000 -2.92629451e-01 6.21154645e-01 9.33359612e-05 1.59510592e+02 3.45822684e+00 1.42248992e+02 -9.65211397e-03 6.18797656e-03 5.65012639e+01 -16.7399 -6.4619 0.0010 0.0019 0.0026 3.1738 75.3951 121.9058 195.4912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.3701 121.8820 195.4874 219.7504 248.8381 262.0299 263.5326 300.6369 389.4858 464.9804 466.3454 506.9328 523.1697 549.4961 597.9021 598.1300 736.8417 746.6852 769.7548 785.5176 801.2815 867.1041 897.6720 968.7377 987.3539 1003.3017 1031.9407 1045.8794 1056.4470 1097.9629 1145.8488 1178.4470 1188.2791 1256.2286 1336.6992 1373.8027 1391.2169 1403.4193 1407.1352 1459.5751 1461.9230 1463.2330 1483.1603 1487.7697 1544.6354 1574.1038 1598.6687 2980.3962 2987.1737 3061.0690 3070.6701 3082.0590 3087.3373 3124.4616 3141.8878 3162.8671 3219.7574 2.5634 1.1382 3.1312 3.1791 2.0492 3.2634 1.5598 2.9354 6.4670 4.7707 3.5943 7.0083 3.8950 4.7920 4.9534 3.2312 6.3885 2.6910 1.2217 1.6115 4.3888 4.4929 1.3259 1.3364 1.7281 1.5907 1.5014 1.5539 3.1263 1.8479 2.2855 1.3625 1.4688 1.8020 3.0295 4.6032 1.2480 1.3186 2.6170 2.3154 1.0475 1.3390 1.0466 1.1349 4.4939 6.7988 6.2679 1.0370 1.0364 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