Gaussian 09 GINC-KIMIK2072 CBGUSER 000102862 EM64L-G09RevD.01 30-Jul-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 148.1171 0 1 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5655.inp" -scrdir="/scratch/" chk=000102862.chk nprocshared=4 mem=3GB #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 000102862 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 5 3 4 5 13 6 14 15 8 16 17 9 7 18 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 1.2311 1.5414 1.5407 1.5309 1.0994 1.5058 1.0961 1.0989 1.5036 1.0962 1.0975 1.5076 1.3466 1.0894 1.5023 1.5057 1.3376 1.087 1.0936 1.0922 1.0929 1.0947 1.0948 1.0949 1.0959 1.0951 1.0921 1.0844 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 6 6 14 2 2 2 8 8 16 1 1 2 3 3 7 6 6 10 4 4 12 5 5 5 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 8 8 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 4 5 13 5 13 13 6 14 15 14 15 15 8 16 17 16 17 17 2 9 9 7 18 18 10 11 11 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 112.8726 109.966 108.3748 111.7445 107.1903 106.3883 114.7114 110.3997 108.9612 110.555 107.5752 104.0384 112.1324 110.1664 109.7753 107.4523 110.4316 106.716 122.4157 120.8449 116.7287 128.0231 114.5715 117.4049 125.3294 120.3553 114.313 124.0929 117.2699 118.6336 109.6302 109.9183 109.5707 108.8172 108.6572 110.2239 110.4829 110.3918 111.5514 108.7109 107.7954 107.8017 109.8211 109.9279 114.5394 108.0772 106.3483 107.8873 120.4147 121.5522 118.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 13 13 2 2 14 14 15 15 2 2 16 16 17 17 1 1 1 2 2 2 3 3 18 18 6 6 6 11 11 11 6 6 6 10 10 10 4 4 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 1 9 1 9 1 9 7 18 7 18 7 18 12 19 12 19 12 19 20 21 22 20 21 22 10 11 10 11 23 24 25 23 24 25 26 27 28 26 27 28 29 30 29 30 58.6358 -175.6669 -61.9997 -175.8395 -50.1421 63.525 -59.9273 65.77 179.4372 -178.3671 -58.7445 58.4917 57.0743 176.6969 -66.0669 -59.116 60.5066 177.7428 -92.6454 86.176 33.5201 -147.6585 150.1971 -30.9815 90.7428 -88.9871 -34.8737 145.3964 -147.8607 32.4094 -119.6904 61.011 119.1118 -60.1869 3.0803 -176.2183 -1.9387 117.6312 -121.1003 179.2201 -61.2099 60.0586 -179.9975 -0.5837 -0.2742 179.1397 118.9137 -120.8082 -0.9739 -60.5313 59.7468 179.5811 -128.8602 112.3549 -9.2912 50.6151 -68.1698 170.1841 -179.6805 0.408 -0.3908 179.6977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5542 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.70D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00132 0.00195 0.00262 0.00363 0.00681 0.00703 0.00717 0.01335 0.01596 0.01643 0.02679 0.02855 0.02938 0.03039 0.03954 0.04027 0.04173 0.04832 0.05152 0.05438 0.05621 0.06789 0.06899 0.07063 0.07162 0.07288 0.07348 0.09099 0.09404 0.12911 0.12960 0.15682 0.15726 0.15954 0.15978 0.16000 0.16001 0.16006 0.16008 0.16016 0.16028 0.16126 0.16155 0.16175 0.16220 0.18312 0.21376 0.22039 0.22570 0.22947 0.24685 0.25074 0.25748 0.27188 0.27397 0.28699 0.29694 0.31640 0.31885 0.32179 0.33148 0.33388 0.33766 0.33891 0.34048 0.34137 0.34148 0.34216 0.34222 0.34280 0.34289 0.34386 0.34419 0.34578 0.34774 0.34913 0.35175 0.35360 0.35541 0.36044 0.57097 0.60109 0.87399 RFO step: Lambda=-3.18941431D-08. 1 2 3 0.00211381 0.00000314 0.00000000 0.00000291 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38346 2.96504 2.95311 2.91134 2.09422 2.86427 2.09111 2.09160 2.86252 2.09378 2.08985 2.87218 2.58136 2.07927 2.87363 2.87039 2.56488 2.08374 2.08105 2.09178 2.09307 2.09473 2.09451 2.08594 2.09471 2.09382 2.08275 2.07140 2.07285 1.95072 1.90188 1.89633 1.90645 1.89885 1.90928 1.98412 1.89395 1.87086 1.93109 1.92280 1.85564 1.97104 1.87917 1.89189 1.90513 1.92905 1.88507 2.10123 2.12953 2.05242 2.21965 2.01864 2.04488 2.11038 2.17220 2.00060 2.18721 2.01893 2.07705 1.93396 1.93167 1.90379 1.91807 1.91002 1.86491 1.93853 1.93721 1.95275 1.85902 1.88718 1.88556 1.92921 1.92969 1.97535 1.85821 1.88184 1.88492 2.12429 2.11836 2.04053 1.05733 -3.06927 -1.07182 -3.11719 -0.96060 1.03685 -1.03818 1.11840 3.11585 -2.99976 -0.89529 1.13986 1.17742 -3.00130 -0.96614 -0.90573 1.19874 -3.04929 -1.02255 2.12346 1.11304 -2.02413 -3.09347 0.05255 1.69696 -1.44955 -0.43927 2.69741 -2.48612 0.65056 -2.03912 1.10501 2.15446 -0.98459 0.08360 -3.05545 0.06097 2.19339 -2.04281 -3.08512 -0.95270 1.09429 3.13605 -0.00432 -0.00057 -3.14094 2.12354 -2.09490 0.01283 -1.01916 1.04559 -3.12987 -2.07802 2.15205 0.03485 1.06472 -0.98839 -3.10559 -3.13598 0.00713 0.00299 -3.13708 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00005 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00006 0.00001 0.00000 0.00003 -0.00005 0.00006 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00013 0.00008 -0.00007 -0.00010 0.00000 0.00006 -0.00006 -0.00003 0.00005 -0.00005 0.00002 0.00009 -0.00017 0.00006 -0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00006 -0.00008 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00031 -0.00030 0.00010 -0.00019 0.00011 -0.00005 0.00005 0.00001 0.00000 -0.00006 0.00005 0.00008 -0.00008 -0.00006 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00088 -0.00082 -0.00083 -0.00091 -0.00085 -0.00086 -0.00078 -0.00072 -0.00074 -0.00028 -0.00035 -0.00035 -0.00037 -0.00044 -0.00044 -0.00027 -0.00034 -0.00034 0.00077 0.00132 0.00075 0.00130 0.00059 0.00114 -0.00096 -0.00085 -0.00096 -0.00085 -0.00099 -0.00088 0.00095 0.00104 0.00112 0.00121 0.00107 0.00116 0.00160 0.00192 0.00205 0.00104 0.00136 0.00149 0.00042 0.00029 0.00031 0.00018 -0.00311 -0.00312 -0.00301 -0.00299 -0.00300 -0.00289 -0.00277 -0.00278 -0.00271 -0.00290 -0.00291 -0.00283 0.00015 -0.00012 0.00005 -0.00022 0.00002 -0.00012 0.00012 -0.00005 0.00000 0.00011 -0.00001 0.00000 -0.00010 0.00001 0.00001 0.00008 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00009 -0.00010 0.00000 -0.00004 0.00011 0.00001 0.00004 -0.00012 -0.00008 0.00004 0.00012 -0.00008 -0.00010 -0.00003 0.00005 0.00003 0.00004 -0.00007 0.00003 -0.00004 0.00000 0.00004 -0.00010 0.00004 0.00006 0.00004 0.00001 -0.00004 -0.00009 -0.00008 0.00005 0.00002 0.00011 -0.00001 0.00001 0.00006 -0.00001 -0.00009 0.00001 0.00002 -0.00007 0.00000 -0.00003 0.00001 0.00007 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00005 -0.00012 -0.00005 -0.00002 -0.00009 -0.00002 0.00005 0.00003 -0.00003 0.00006 0.00005 -0.00002 0.00016 0.00015 0.00008 0.00077 0.00069 0.00074 0.00065 0.00066 0.00057 0.00019 -0.00017 0.00018 -0.00018 0.00026 -0.00010 -0.00023 -0.00049 -0.00019 -0.00044 -0.00023 -0.00049 -0.00041 -0.00049 -0.00052 -0.00032 -0.00040 -0.00043 -0.00047 -0.00014 -0.00011 0.00022 -0.00033 -0.00040 -0.00034 -0.00063 -0.00070 -0.00064 -0.00107 -0.00104 -0.00105 -0.00075 -0.00073 -0.00074 -0.00036 0.00017 -0.00010 0.00043 0.00002 -0.00016 0.00017 0.00000 0.00002 0.00011 0.00000 -0.00001 -0.00007 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00006 0.00005 0.00005 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00017 0.00018 -0.00017 -0.00010 -0.00004 0.00017 -0.00005 0.00001 -0.00007 -0.00013 0.00006 0.00021 -0.00026 -0.00003 -0.00003 0.00002 0.00008 0.00001 -0.00010 0.00009 -0.00003 -0.00001 0.00004 -0.00004 -0.00004 0.00008 0.00003 0.00000 -0.00004 -0.00013 0.00024 -0.00026 0.00013 -0.00008 0.00010 -0.00004 0.00011 0.00000 -0.00009 -0.00005 0.00007 0.00001 -0.00008 -0.00009 0.00003 0.00011 0.00004 -0.00001 0.00002 -0.00001 -0.00084 -0.00084 -0.00079 -0.00096 -0.00097 -0.00091 -0.00081 -0.00081 -0.00076 -0.00024 -0.00032 -0.00038 -0.00031 -0.00040 -0.00046 -0.00011 -0.00019 -0.00026 0.00154 0.00200 0.00149 0.00195 0.00125 0.00171 -0.00077 -0.00102 -0.00078 -0.00103 -0.00073 -0.00099 0.00072 0.00055 0.00093 0.00077 0.00084 0.00068 0.00119 0.00142 0.00153 0.00072 0.00096 0.00106 -0.00005 0.00015 0.00020 0.00041 -0.00344 -0.00351 -0.00335 -0.00362 -0.00369 -0.00353 -0.00384 -0.00383 -0.00376 -0.00365 -0.00364 -0.00357 -0.00021 0.00005 -0.00005 0.00022 2.38348 2.96488 2.95329 2.91134 2.09424 2.86439 2.09111 2.09159 2.86245 2.09379 2.08984 2.87224 2.58137 2.07926 2.87362 2.87042 2.56489 2.08375 2.08107 2.09172 2.09312 2.09478 2.09451 2.08593 2.09467 2.09384 2.08273 2.07141 2.07286 1.95068 1.90205 1.89651 1.90628 1.89875 1.90924 1.98429 1.89390 1.87087 1.93102 1.92267 1.85570 1.97126 1.87891 1.89186 1.90509 1.92907 1.88515 2.10124 2.12943 2.05251 2.21962 2.01863 2.04492 2.11034 2.17217 2.00068 2.18724 2.01893 2.07701 1.93383 1.93191 1.90353 1.91820 1.90994 1.86501 1.93849 1.93732 1.95275 1.85893 1.88713 1.88563 1.92922 1.92961 1.97526 1.85824 1.88195 1.88496 2.12428 2.11838 2.04052 1.05649 -3.07012 -1.07261 -3.11815 -0.96157 1.03593 -1.03899 1.11759 3.11509 -3.00000 -0.89561 1.13948 1.17710 -3.00169 -0.96660 -0.90584 1.19855 -3.04954 -1.02101 2.12547 1.11453 -2.02218 -3.09221 0.05426 1.69619 -1.45057 -0.44005 2.69638 -2.48685 0.64958 -2.03840 1.10556 2.15539 -0.98382 0.08444 -3.05478 0.06216 2.19482 -2.04128 -3.08440 -0.95174 1.09535 3.13599 -0.00418 -0.00037 -3.14054 2.12010 -2.09841 0.00948 -1.02278 1.04189 -3.13340 -2.08186 2.14822 0.03110 1.06107 -0.99203 -3.10915 -3.13620 0.00718 0.00295 -3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.007406 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638714e-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 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 5 3 4 5 13 6 14 15 8 16 17 9 7 18 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 1.2613 1.569 1.5627 1.5406 1.1082 1.5157 1.1066 1.1068 1.5148 1.108 1.1059 1.5199 1.366 1.1003 1.5207 1.5189 1.3573 1.1027 1.1012 1.1069 1.1076 1.1085 1.1084 1.1038 1.1085 1.108 1.1021 1.0961 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 6 6 14 2 2 2 8 8 16 1 1 2 3 3 7 6 6 10 4 4 12 5 5 5 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 8 8 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 4 5 13 5 13 13 6 14 15 14 15 15 8 16 17 16 17 17 2 9 9 7 18 18 10 11 11 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 111.7682 108.9695 108.6519 109.2317 108.7961 109.3936 113.6815 108.5152 107.1926 110.6432 110.1682 106.3204 112.9325 107.6685 108.3975 109.1557 110.5262 108.0063 120.3916 122.0131 117.5948 127.1767 115.6596 117.1632 120.9161 124.458 114.6259 125.3177 115.6759 119.0062 110.8077 110.6766 109.0792 109.8973 109.4361 106.8514 111.0695 110.9942 111.8843 106.5138 108.1272 108.0347 110.5359 110.5629 113.1794 106.4677 107.8217 107.9979 121.713 121.3731 116.9138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 13 13 2 2 14 14 15 15 2 2 16 16 17 17 1 1 1 2 2 2 3 3 18 18 6 6 6 11 11 11 6 6 6 10 10 10 4 4 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 1 9 1 9 1 9 7 18 7 18 7 18 12 19 12 19 12 19 20 21 22 20 21 22 10 11 10 11 23 24 25 23 24 25 26 27 28 26 27 28 29 30 29 60.5805 -175.8564 -61.4109 -178.6017 -55.0385 59.4069 -59.4834 64.0798 178.5252 -171.8738 -51.2963 65.3093 67.4609 -171.9615 -55.3559 -51.8945 68.683 -174.7114 -58.5878 121.6655 63.7725 -115.9742 -177.2426 3.0107 97.2285 -83.0529 -25.1682 154.5504 -142.4442 37.2744 -116.8331 63.3124 123.4417 -56.4128 4.79 -175.0645 3.4932 125.6722 -117.0444 -176.7645 -54.5855 62.698 179.6823 -0.2478 -0.0327 -179.9627 121.6698 -120.0287 0.7351 -58.3937 59.9078 -179.3284 -119.0618 123.3032 1.997 61.0042 -56.6308 -177.937 -179.6785 0.4087 0.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424815 0.000000 3.271230 1.541428 0.000000 2.876571 1.540707 2.568257 0.000000 1.231073 1.530893 2.516182 2.542642 0.000000 4.656985 2.565942 1.505794 3.088138 3.888891 0.000000 5.719965 3.464524 2.564910 4.105144 4.779403 1.346593 0.000000 3.172291 2.525858 3.903251 1.503554 2.993455 4.472449 5.318263 0.000000 2.385674 2.586979 3.336702 3.852779 1.507570 4.654788 5.234230 4.101426 0.000000 7.098972 4.801045 3.961640 5.144265 6.202684 2.531771 1.502289 6.302242 6.705162 0.000000 5.886189 3.734611 3.037160 4.760797 4.775432 2.475793 1.505654 5.773533 4.778072 2.527140 0.000000 3.371817 3.586154 4.911863 2.510907 3.645133 5.598258 6.556415 1.337635 4.788818 7.531592 7.055782 0.000000 3.217129 1.099409 2.157110 2.140961 2.121811 2.804847 3.292067 2.730618 2.614654 4.584828 3.259736 3.957205 0.000000 3.554390 2.180642 1.096073 3.512992 2.686091 2.151225 2.791271 4.700611 3.021812 4.263916 2.769174 5.702593 2.533247 0.000000 3.122706 2.164312 1.098866 2.818975 2.771181 2.115230 3.349319 4.213176 3.803622 4.604826 3.999157 4.994486 3.062245 1.730090 0.000000 3.943924 2.177148 2.810417 1.096210 3.490193 2.749269 3.620175 2.109736 4.678839 4.409645 4.491673 3.180432 2.476152 3.828196 3.174082 0.000000 2.751517 2.173113 2.802926 1.097483 2.836081 3.409346 4.620861 2.148773 4.310314 5.626466 5.427518 2.638283 3.056367 3.784957 2.607793 1.760176 0.000000 5.006042 3.109627 2.195080 3.132056 4.449661 1.089374 2.085773 4.566265 5.442530 2.729022 3.455792 5.571006 3.524764 3.033348 2.360800 2.609109 3.212783 0.000000 3.851196 2.881109 4.313197 2.222584 3.410868 4.754861 5.356472 1.086990 4.191581 6.283679 5.626660 2.089101 2.646877 5.000371 4.846860 2.540276 3.108221 4.988176 0.000000 2.506563 3.509827 4.238985 4.621792 2.139303 5.637763 6.280756 4.713081 1.093645 7.763519 5.817143 5.148592 3.655843 3.891636 4.516207 5.549573 4.930930 6.372532 4.868538 0.000000 3.079413 2.857856 3.100096 4.327250 2.141879 4.357676 4.796367 4.856978 1.092222 6.283968 4.179015 5.668608 2.848686 2.450732 3.620973 5.017084 4.761640 5.254648 4.943226 1.777521 0.000000 3.094542 2.844171 3.833075 3.985984 2.137985 4.943348 5.342267 3.960573 1.092892 6.737548 4.760933 4.736818 2.464199 3.605809 4.494482 4.708183 4.663936 5.767008 3.768228 1.776287 1.792386 0.000000 7.527607 5.131729 4.577392 5.391760 6.566171 3.231922 2.146226 6.350607 6.992704 1.094728 2.797557 7.619186 4.712057 4.899092 5.345937 4.579075 6.026143 3.471686 6.159084 8.079533 6.650106 6.853341 0.000000 7.819031 5.601324 4.583667 6.096110 6.907087 3.240879 2.145103 7.301707 7.287113 1.094754 2.790197 8.531209 5.397208 4.681937 5.167813 5.430680 6.525794 3.490881 7.291203 8.320759 6.726082 7.371650 1.779278 0.000000 7.244163 5.037771 4.190089 5.097977 6.488082 2.684455 2.159668 6.305621 7.201853 1.094917 3.476630 7.442367 4.999130 4.694672 4.630804 4.262184 5.426518 2.422966 6.411457 8.235655 6.866347 7.301506 1.769159 1.769251 0.000000 6.496006 4.251411 3.869300 5.144702 5.333039 3.233984 2.141737 5.956257 5.247917 2.715684 1.095911 7.282250 3.539792 3.707464 4.896360 4.772683 5.952581 4.121202 5.617810 6.305383 4.759228 5.003504 2.537502 3.036378 3.737530 0.000000 6.598849 4.616355 3.691191 5.714258 5.522118 3.141812 2.142512 6.795863 5.406138 2.850133 1.095144 8.052196 4.241506 3.206866 4.512362 5.471253 6.283422 4.059534 6.692557 6.374728 4.636750 5.486417 3.258521 2.676576 3.829668 1.773468 0.000000 5.074873 3.120864 2.622492 4.384738 3.917515 2.650840 2.196723 5.302745 3.740412 3.490924 1.092122 6.539968 2.615039 2.142704 3.636706 4.363936 5.071038 3.732549 5.164528 4.762655 3.113099 3.744352 3.760342 3.833795 4.333407 1.751436 1.768271 0.000000 4.136799 4.464336 5.875768 3.493357 4.401275 6.553221 7.423160 2.105693 5.341181 8.369792 7.824936 1.084421 4.665789 6.608243 6.027000 4.079864 3.718996 6.567761 2.407604 5.601876 6.304537 5.133517 8.356589 9.387993 8.317678 7.947151 8.848687 7.280443 0.000000 3.254510 3.882075 5.004779 2.766506 3.831411 5.753578 6.858240 2.117233 5.126970 7.841647 7.479490 1.084240 4.499645 5.828203 4.846500 3.491010 2.436976 5.599685 3.067863 5.391245 5.958904 5.289804 8.058684 8.808421 7.651998 7.836475 8.416180 6.973731 1.859228 0.000000 1.3463822 0.4789882 0.3989982 -9.89217 -9.89214 -9.88940 -9.88914 -9.88801 -9.88685 -9.87683 -0.96145 -0.75735 -0.73278 -0.69737 -0.67422 -0.63841 -0.62919 -0.59322 -0.55401 -0.49479 -0.46693 -0.46295 -0.43061 -0.42351 -0.41211 -0.39645 -0.39307 -0.38722 -0.38363 -0.37573 -0.35214 -0.34776 -0.34203 -0.33806 -0.32804 -0.31811 -0.31391 -0.30602 -0.29173 -0.28852 -0.28421 -0.22178 -0.20638 -0.19016 -0.05562 -0.01353 -0.00283 0.06870 0.08718 0.10067 0.10244 0.11164 0.12508 0.12733 0.12948 0.13461 0.14006 0.14478 0.15336 0.16028 0.16712 0.17121 0.18363 0.18556 0.19181 0.19674 0.20328 0.20688 0.21341 0.22350 0.22694 0.23146 0.24047 0.25080 0.26258 0.26802 0.28070 0.29237 0.30220 0.30583 0.31555 0.32471 0.33406 0.33567 0.34352 0.35335 0.37158 0.37999 0.38587 0.39461 0.40263 0.41218 0.43221 0.43697 0.46624 0.47969 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85917 0.97677 0.84812 1.07825 1.26891 1.03944 0.26736 0.41354 0.29632 1.17431 0.81401 0.72922 0.56975 0.86939 0.86540 0.90389 0.01346 0.01121 0.13217 1.17423 0.81413 0.72478 0.65748 0.87072 0.91178 0.90705 0.10879 0.18894 0.20952 1.17423 0.81416 0.72605 0.66386 0.90939 0.86954 0.91466 0.15958 0.13637 0.15414 1.17465 0.81380 0.79649 0.33314 0.81854 0.87426 0.76166 0.07106 0.06897 0.09299 1.17439 0.81404 0.74760 0.48999 0.87700 0.87076 0.86038 0.08276 0.21834 0.18391 1.17445 0.81406 0.75721 0.35906 0.88632 0.84109 0.83222 -0.01271 -0.06628 0.03663 1.17446 0.81409 0.76074 0.43230 0.91301 0.76179 0.91375 -0.00493 0.22980 0.07261 1.17417 0.81424 0.73026 0.69369 0.94358 0.89998 0.91457 0.24825 0.17414 0.19906 1.17418 0.81430 0.72713 0.71190 0.90321 0.90978 0.93234 0.18416 0.19281 0.24035 1.17417 0.81427 0.72556 0.71868 0.93319 0.90487 0.90792 0.25146 0.18023 0.19860 1.17444 0.81424 0.75786 0.57096 0.92161 0.76320 0.94045 0.13258 0.26156 0.24263 0.51898 0.26283 0.51886 0.25740 0.51577 0.24200 0.51571 0.25334 0.51384 0.26077 0.52245 0.24208 0.52239 0.25681 0.50879 0.23329 0.51049 0.25263 0.50956 0.25407 0.51257 0.26524 0.51199 0.26579 0.51431 0.25271 0.51272 0.26732 0.51232 0.25946 0.51815 0.24359 0.51913 0.26783 0.51729 0.24998 3.1329 -0.3460 1.9319 3.6968 -79.3896 -73.6257 -73.4449 -1.4252 -3.3461 -2.9038 -3.9029 1.8610 2.0418 -1.4252 -3.3461 -2.9038 21.0065 -16.1260 -4.7287 -0.6457 13.5207 15.1762 -7.0911 6.6205 -2.9324 5.3071 -2720.4481 -943.3742 -310.3440 -49.7310 -28.4732 39.9259 13.1785 -3.6198 19.9941 -606.8707 -515.4146 -206.5441 -8.8604 -12.4097 -3.8605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435240 0.000000 2.988634 1.569031 0.000000 3.032580 1.562720 2.592795 0.000000 1.261273 1.540614 2.531184 2.530143 0.000000 4.431905 2.582565 1.515708 3.107565 3.907419 0.000000 5.537589 3.531543 2.581776 4.209432 4.846937 1.365998 0.000000 3.713845 2.565418 3.946331 1.514778 3.095838 4.450858 5.370067 0.000000 2.435843 2.617797 3.701744 3.653316 1.519892 4.978857 5.648709 3.719797 0.000000 6.912008 4.833918 3.961649 5.186885 6.248484 2.512536 1.520661 6.269188 7.074061 0.000000 5.826951 3.947001 3.141648 5.013330 4.998436 2.553642 1.518946 6.013646 5.442282 2.558234 0.000000 4.010217 3.632526 5.000896 2.552236 3.705613 5.647148 6.660116 1.357276 4.228548 7.560571 7.313749 0.000000 3.321735 1.108213 2.191394 2.187744 2.176116 2.821585 3.374401 2.746021 2.630737 4.638993 3.525033 3.955978 0.000000 3.205864 2.188393 1.106570 3.534795 2.708139 2.168980 2.770668 4.744063 3.572791 4.264918 2.794679 5.780281 2.532843 0.000000 2.681426 2.171079 1.106829 2.808002 2.723643 2.163159 3.386792 4.248297 4.113315 4.622857 4.085468 5.091389 3.083116 1.771416 0.000000 3.999530 2.172726 2.732904 1.107979 3.473147 2.656426 3.668384 2.150261 4.569409 4.390760 4.705442 3.269723 2.549462 3.766798 3.045914 0.000000 2.714052 2.180822 2.857481 1.105901 2.708178 3.521844 4.792486 2.166180 4.044704 5.759421 5.687760 2.689651 3.088985 3.823140 2.623518 1.791138 0.000000 4.801797 3.095225 2.225391 3.079336 4.443170 1.100301 2.109251 4.452606 5.664104 2.669540 3.524147 5.560604 3.492038 3.096118 2.461294 2.383920 3.316576 0.000000 4.471762 2.922626 4.321754 2.226621 3.607992 4.642326 5.314669 1.102667 3.907437 6.132203 5.821338 2.123561 2.660728 5.020084 4.855537 2.546272 3.126824 4.753375 0.000000 2.580809 3.552418 4.498377 4.497190 2.170705 5.881847 6.599773 4.516144 1.101244 8.058853 6.349300 4.765715 3.708784 4.279944 4.723765 5.487583 4.691381 6.546984 4.809547 0.000000 3.187646 2.860992 3.676728 4.167020 2.173345 4.835437 5.257871 4.369472 1.106920 6.700017 4.779630 5.089953 2.568805 3.287976 4.291019 4.912011 4.701959 5.681782 4.359380 1.807689 0.000000 3.124552 2.895832 4.262473 3.584521 2.153464 5.361559 5.997932 3.211399 1.107605 7.318417 5.860629 3.642765 2.689225 4.318115 4.752752 4.484653 4.124329 5.961336 3.218186 1.803131 1.778452 0.000000 7.478572 5.223053 4.621660 5.533886 6.673022 3.253579 2.180165 6.401976 7.331171 1.108486 2.827131 7.726217 4.812113 4.905414 5.414218 4.707575 6.257383 3.456745 6.077286 8.369077 6.901380 7.441975 0.000000 7.598978 5.676304 4.610612 6.151191 7.000355 3.243476 2.179125 7.302552 7.815455 1.108365 2.837358 8.585598 5.517189 4.735273 5.188601 5.402706 6.647886 3.440922 7.195444 8.751866 7.362651 8.158026 1.776420 0.000000 6.995685 4.988150 4.152435 5.027256 6.448415 2.638092 2.186816 6.136268 7.434231 1.103834 3.516193 7.353340 4.958064 4.687149 4.626573 4.103162 5.482319 2.319776 6.101620 8.411846 7.212318 7.634738 1.791249 1.790102 0.000000 6.414949 4.343959 3.886593 5.326034 5.435421 3.266188 2.171908 6.099303 5.668926 2.838340 1.108475 7.432068 3.663329 3.624958 4.920968 4.976510 6.152022 4.156386 5.707663 6.634885 4.942352 5.913616 2.656809 3.220095 3.842387 0.000000 6.621574 4.932109 3.927160 6.013070 5.893998 3.288725 2.171894 7.084083 6.339845 2.805373 1.108003 8.372150 4.592976 3.448193 4.729699 5.676949 6.602861 4.171744 6.923201 7.172637 5.620017 6.844866 3.149476 2.632068 3.824699 1.775587 0.000000 5.066276 3.451419 2.732098 4.762540 4.234449 2.728248 2.199955 5.734236 4.561300 3.525089 1.102143 6.963753 3.066833 2.084863 3.682501 4.703542 5.391643 3.817286 5.612522 5.396353 3.836263 5.099297 3.853070 3.843193 4.369884 1.786407 1.788025 0.000000 4.903579 4.531143 5.976854 3.548771 4.529023 6.588623 7.509429 2.146591 4.758959 8.366845 8.084543 1.096140 4.674344 6.702201 6.141818 4.180645 3.782040 6.529512 2.468374 5.230148 5.607146 3.977084 8.422841 9.419684 8.184125 8.087218 9.168637 7.736412 0.000000 3.739837 3.923887 5.119439 2.819999 3.794506 5.875736 7.027627 2.143726 4.525327 7.960367 7.759833 1.096902 4.500983 5.920848 4.970831 3.603848 2.501585 5.703234 3.111242 4.895880 5.484860 4.144549 8.259469 8.937080 7.680586 8.016724 8.768819 7.367215 1.869013 0.000000 1.2995493 0.4563229 0.3911124 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5511 LenP2D= 18584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.103484493325 -504.166319426818 -0.062834933492 -504.357488798999 -0.191169372181 -503.651908211142 0.705580587857 -504.371557128174 -0.719648917032 -504.446592501826 -0.075035373652 -504.446970153455 -0.000377651630 -504.447054039291 -0.000083885835 -504.447061379303 -0.000007340012 -504.447219692621 -0.000158313318 -504.447219676807 0.000000015814 -504.447219872852 -0.000000196045 -504.447219934786 -0.000000061934 -504.447219947194 -0.000000012408 -504.447219948634 -0.000000001440 -504.447219948655 -0.000000000021 -504.447219948653 0.000000000002 -504.447219949 17 5.023812292994e+02 -2.562688412242e+03 8.609425878350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23256265e+00 -1.36136710e-01 7.60056518e-01 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029418758 0.006301271 -0.028848343 -0.003166876 0.004991606 0.008579903 0.005254638 -0.004894703 -0.008990162 -0.002458353 0.001188215 -0.000617236 0.021612846 -0.002092256 0.014209518 -0.005825515 0.012144471 -0.010392139 -0.001317526 -0.012175769 0.011622207 0.008689780 -0.001825241 -0.003704334 -0.005533281 -0.002201918 -0.000247373 -0.005813025 0.003755647 -0.008011546 0.001899539 -0.000867324 0.004430318 -0.011739469 0.004986665 0.000084183 0.005495145 -0.001257895 0.005976995 0.002059055 -0.006556714 0.004480350 -0.005043664 0.001850098 -0.005092105 0.009893908 0.001343717 0.000134756 -0.003624397 -0.000626996 -0.004481581 0.000107305 0.006535751 -0.004818048 0.004236051 -0.000988610 0.009613485 -0.003721691 -0.003612325 -0.001228719 0.008708992 -0.004472670 0.002641160 0.003795610 -0.000075422 0.008522389 0.003113068 0.002270310 0.007316037 0.008001472 -0.002868781 0.000681143 -0.000163063 0.004909101 -0.004286446 0.004400701 0.001045011 0.007288487 0.007078409 -0.005694919 0.000696796 -0.005694282 -0.002991263 -0.002157101 -0.007636611 0.002594205 0.003586230 -0.003190008 -0.000713261 -0.006988824 0.029418758 0.007380951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.457047252414 -504.457058362861 -0.000011110446 -504.457058377141 -0.000000014281 -504.457058405736 -0.000000028595 -504.457058418136 -0.000000012400 -504.457058419399 -0.000000001263 -504.457058419460 -0.000000000061 -504.457058419476 -0.000000000016 -504.457058419 8 5.017229625928e+02 -2.541539072853e+03 8.507582665842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751176 -9.984745 -9.913240 -9.911353 -9.906302 -9.900231 -9.899562 -9.897628 -9.892668 -9.892372 -9.891467 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0.898467 0.920782 0.944655 0.973489 1.003382 1.008794 1.023952 1.038675 1.058760 1.072634 1.092780 1.097611 1.107990 1.126253 1.146755 1.163714 1.176910 1.202917 1.209429 1.279725 1.286008 1.317825 1.341515 1.416774 1.445776 1.708297 22.368834 22.433224 22.465618 22.588152 22.606899 22.620014 22.645009 22.654528 22.677050 22.695949 22.745680 41.556130 29.116955 15.956875 15.957427 15.957959 15.957118 15.956922 15.957206 15.954588 15.955995 15.956251 15.956971 15.956420 2.632035 1.418454 1.460407 1.519350 1.431077 1.486693 1.350981 1.458533 1.483579 1.254740 1.441800 1.311133 1.100911 1.148972 1.056691 1.088078 1.147433 0.997670 1.103205 1.292591 1.441877 1.111607 1.006639 1.405813 1.233032 1.247009 1.280690 1.575516 1.247675 1.471312 1.395841 1.170875 1.373972 2.074601 2.023180 1.325829 1.445312 1.056299 1.021405 1.070186 1.046512 1.107356 1.090913 1.085736 1.021710 1.068742 1.021571 1.027076 1.170421 1.118287 0.960966 1.234210 1.121091 1.167300 1.262457 1.235414 1.183313 1.184098 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13255 0.85913 0.97756 0.86154 1.10551 1.16408 1.09560 0.36663 0.40446 0.24925 1.17437 0.81403 0.72835 0.59600 0.85613 0.85104 0.90270 0.01709 0.04280 0.14212 1.17428 0.81417 0.72287 0.67414 0.86168 0.90238 0.90421 0.10980 0.17027 0.19082 1.17428 0.81418 0.72567 0.67921 0.90670 0.85818 0.90669 0.17607 0.12764 0.14491 1.17472 0.81384 0.79759 0.35765 0.77158 0.79538 0.85505 0.09531 0.09931 0.01289 1.17443 0.81406 0.74805 0.50466 0.87360 0.88095 0.83288 0.08055 0.20459 0.19002 1.17449 0.81408 0.75707 0.38461 0.87821 0.85000 0.80844 0.00306 -0.12809 0.08372 1.17450 0.81413 0.76147 0.44646 0.91288 0.74934 0.90273 -0.01064 0.22971 0.06785 1.17421 0.81425 0.72815 0.71597 0.92234 0.91185 0.90029 0.21793 0.20519 0.20250 1.17423 0.81431 0.72548 0.72476 0.90190 0.89705 0.92139 0.20208 0.19018 0.23352 1.17421 0.81430 0.72354 0.73003 0.92579 0.89379 0.90576 0.24483 0.17643 0.20977 1.17446 0.81429 0.75551 0.59103 0.91954 0.75792 0.92884 0.12412 0.27899 0.24136 0.51607 0.26406 0.51449 0.27214 0.50938 0.24815 0.51104 0.25782 0.50978 0.25801 0.51722 0.25772 0.51535 0.26973 0.50597 0.24014 0.50449 0.26533 0.50216 0.24705 0.50775 0.27688 0.50736 0.27371 0.51143 0.25922 0.50730 0.27150 0.50745 0.26959 0.51321 0.25734 0.51323 0.27302 0.51180 0.26079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216313 -0.124637 -0.524621 -0.513522 0.226678 -0.303802 0.374402 -0.048419 -0.792680 -0.784921 -0.798457 -0.586069 0.219879 0.213373 0.242468 0.231140 0.232211 0.225062 0.214923 0.253897 0.230179 0.250789 0.215377 0.218932 0.229352 0.221203 0.222959 0.229451 0.213754 0.227411 0.00000 8.16266813e-01 1.43360584e-01 1.12942835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0747 0.3644 2.8707 3.5607 -74.0033 -75.4390 -76.7232 -2.0839 -4.0818 -5.2056 1.3852 -0.0505 -1.3347 -2.0839 -4.0818 -5.2056 -7.8941 -3.5002 8.9325 -0.7480 11.9542 18.6314 -5.7641 13.2416 5.5106 7.4371 -2769.1341 -914.7448 -371.5582 -70.6169 -2.7525 3.3367 -24.9288 4.4521 -12.6231 -630.9076 -553.4661 -216.2272 -20.3745 -17.2780 -28.1641 0 -504.4570584 7.955E-9 1.918E-5 1.0298589,-0.0375129,-0.992346,-1.5493009,-3.0346857,-3.870262 C01 [X(C11H18O1)] 0.8162668 0.1433606 1.1294284 @ -0.000019238 -0.000009933 -0.000000008 0.000062718 -0.000041939 -0.000032861 -0.000073917 -0.000016270 0.000016042 -0.000056636 0.000024202 0.000018117 0.000022343 0.000036445 -0.000007585 0.000034763 0.000034519 -0.000009736 -0.000000017 -0.000021235 0.000017381 0.000016057 0.000009084 -0.000042996 0.000006448 -0.000039255 0.000039845 -0.000023240 0.000006429 -0.000032804 0.000003553 -0.000023409 0.000017400 0.000007257 0.000009090 0.000005296 -0.000007885 0.000000814 0.000007118 0.000008373 0.000000556 0.000013702 0.000006589 0.000006078 -0.000002354 0.000014279 -0.000005363 0.000005461 -0.000001688 -0.000009264 0.000000975 -0.000000843 -0.000010012 -0.000006495 0.000002299 0.000005093 0.000005097 -0.000003310 0.000005330 -0.000003655 -0.000007480 0.000010341 0.000008139 -0.000008011 0.000017261 0.000002153 0.000005598 0.000006013 0.000003406 0.000014364 -0.000005231 0.000007556 0.000001674 -0.000006838 -0.000008634 0.000007066 0.000008000 -0.000006947 0.000000178 0.000002029 -0.000002990 -0.000006312 0.000010369 -0.000000969 -0.000000581 0.000002123 -0.000002937 -0.000004402 -0.000005025 -0.000006717 148.1171 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000102862 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27467.inp" -scrdir="/scratch/" chk=000102862-Freq.chk nprocshared=4 mem=3GB #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 000102862 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000042 0.115183 0.031598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.6007658098 156 360 156 46 46 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435240 0.000000 2.988635 1.569031 0.000000 3.032580 1.562721 2.592795 0.000000 1.261273 1.540614 2.531184 2.530143 0.000000 4.431905 2.582565 1.515707 3.107565 3.907419 0.000000 5.537589 3.531544 2.581776 4.209432 4.846938 1.365998 0.000000 3.713845 2.565419 3.946331 1.514779 3.095839 4.450858 5.370067 0.000000 2.435844 2.617797 3.701744 3.653317 1.519892 4.978857 5.648709 3.719798 0.000000 6.912008 4.833919 3.961649 5.186886 6.248485 2.512536 1.520661 6.269188 7.074062 0.000000 5.826951 3.947001 3.141648 5.013331 4.998437 2.553641 1.518946 6.013646 5.442283 2.558233 0.000000 4.010216 3.632526 5.000896 2.552236 3.705613 5.647148 6.660115 1.357276 4.228549 7.560571 7.313748 0.000000 3.321735 1.108213 2.191394 2.187744 2.176116 2.821585 3.374401 2.746021 2.630737 4.638994 3.525033 3.955978 0.000000 3.205865 2.188394 1.106570 3.534795 2.708140 2.168980 2.770668 4.744064 3.572791 4.264918 2.794680 5.780281 2.532844 0.000000 2.681425 2.171079 1.106830 2.808002 2.723643 2.163159 3.386792 4.248297 4.113315 4.622857 4.085468 5.091388 3.083116 1.771416 0.000000 3.999531 2.172727 2.732904 1.107980 3.473148 2.656426 3.668384 2.150262 4.569411 4.390760 4.705442 3.269723 2.549463 3.766799 3.045914 0.000000 2.714052 2.180822 2.857481 1.105900 2.708178 3.521844 4.792487 2.166181 4.044705 5.759422 5.687760 2.689651 3.088985 3.823140 2.623518 1.791139 0.000000 4.801797 3.095226 2.225391 3.079336 4.443170 1.100301 2.109251 4.452607 5.664104 2.669540 3.524147 5.560604 3.492039 3.096118 2.461294 2.383920 3.316576 0.000000 4.471762 2.922626 4.321754 2.226621 3.607992 4.642326 5.314669 1.102667 3.907437 6.132203 5.821338 2.123561 2.660728 5.020085 4.855537 2.546272 3.126824 4.753375 0.000000 2.580809 3.552418 4.498377 4.497189 2.170705 5.881846 6.599773 4.516144 1.101243 8.058853 6.349300 4.765715 3.708784 4.279944 4.723765 5.487584 4.691381 6.546984 4.809547 0.000000 3.187646 2.860991 3.676727 4.167020 2.173344 4.835436 5.257871 4.369472 1.106919 6.700017 4.779630 5.089953 2.568805 3.287976 4.291018 4.912012 4.701959 5.681781 4.359380 1.807689 0.000000 3.124552 2.895832 4.262473 3.584522 2.153465 5.361559 5.997932 3.211400 1.107605 7.318417 5.860630 3.642765 2.689225 4.318115 4.752752 4.484654 4.124330 5.961336 3.218186 1.803131 1.778452 0.000000 7.478572 5.223052 4.621659 5.533886 6.673022 3.253578 2.180164 6.401976 7.331171 1.108486 2.827130 7.726216 4.812112 4.905414 5.414218 4.707574 6.257383 3.456745 6.077286 8.369076 6.901379 7.441974 0.000000 7.598978 5.676304 4.610612 6.151191 7.000355 3.243476 2.179124 7.302551 7.815456 1.108364 2.837357 8.585597 5.517189 4.735273 5.188601 5.402705 6.647885 3.440922 7.195444 8.751865 7.362650 8.158026 1.776419 0.000000 6.995685 4.988149 4.152434 5.027256 6.448415 2.638092 2.186816 6.136268 7.434231 1.103834 3.516192 7.353340 4.958064 4.687149 4.626573 4.103161 5.482319 2.319775 6.101619 8.411846 7.212318 7.634738 1.791248 1.790102 0.000000 6.414949 4.343959 3.886593 5.326034 5.435421 3.266188 2.171908 6.099303 5.668926 2.838340 1.108475 7.432068 3.663329 3.624958 4.920969 4.976510 6.152022 4.156386 5.707662 6.634885 4.942352 5.913616 2.656808 3.220095 3.842387 0.000000 6.621575 4.932109 3.927160 6.013070 5.893998 3.288724 2.171894 7.084083 6.339845 2.805373 1.108003 8.372149 4.592976 3.448193 4.729699 5.676949 6.602861 4.171744 6.923201 7.172637 5.620017 6.844866 3.149475 2.632068 3.824699 1.775588 0.000000 5.066277 3.451419 2.732097 4.762540 4.234449 2.728248 2.199956 5.734237 4.561300 3.525089 1.102143 6.963753 3.066834 2.084863 3.682501 4.703542 5.391643 3.817286 5.612522 5.396353 3.836263 5.099297 3.853070 3.843193 4.369884 1.786408 1.788025 0.000000 4.903578 4.531143 5.976854 3.548772 4.529023 6.588623 7.509429 2.146591 4.758960 8.366845 8.084543 1.096141 4.674344 6.702202 6.141818 4.180646 3.782041 6.529512 2.468375 5.230148 5.607145 3.977084 8.422841 9.419684 8.184125 8.087218 9.168637 7.736413 0.000000 3.739836 3.923887 5.119439 2.819999 3.794506 5.875736 7.027627 2.143726 4.525327 7.960368 7.759833 1.096903 4.500983 5.920848 4.970831 3.603849 2.501585 5.703234 3.111242 4.895879 5.484860 4.144549 8.259468 8.937080 7.680586 8.016725 8.768819 7.367215 1.869013 0.000000 C11H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,9,8,4,6,3,7,5,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,12.1/rA:30O1CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s6;s4;s5;s7;s7;s8;s2;s3;s3;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2995492 0.4563229 0.3911123 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= 5886 NPrTT= 29226 LenC2= 5511 LenP2D= 18584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.134105990553 -504.248493527174 -0.114387536621 -504.352083516008 -0.103589988835 -503.690382714003 0.661700802005 -504.392609232612 -0.702226518609 -504.455747296476 -0.063138063863 -504.456883811057 -0.001136514582 -504.457001639750 -0.000117828693 -504.457014093805 -0.000012454055 -504.457084196693 -0.000070102888 -504.457083387846 0.000000808847 -504.457084492801 -0.000001104955 -504.457084488534 0.000000004266 -504.457084509012 -0.000000020478 -504.457084512365 -0.000000003353 -504.457084512375 -0.000000000009 -504.457084512384 -0.000000000010 -504.457084512 17 5.017227948733e+02 -2.541538744798e+03 8.507580996027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 2.29D+02 6.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 4.94D+01 1.60D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.14D-01 4.04D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 2.10D-05 5.08D-04. 37 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 1.30D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 4.66D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.973 -2.660 104.898 10.725 -3.581 104.797 257.299 -7.929 156.540 44.272 -3.878 197.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1220.900S 2017-07-30T11:59:41.000+02:00 -18.75119 -9.98475 -9.91324 -9.91136 -9.90631 -9.90023 -9.89956 -9.89763 -9.89267 -9.89238 -9.89147 -9.88945 -0.94632 -0.74985 -0.72827 -0.69314 -0.67191 -0.63491 -0.62568 -0.59155 -0.54857 -0.49956 -0.46593 -0.46151 -0.42751 -0.41980 -0.40494 -0.39906 -0.38913 -0.38288 -0.37978 -0.37001 -0.35649 -0.34267 -0.34094 -0.33595 -0.32701 -0.31594 -0.31376 -0.30495 -0.29334 -0.28900 -0.28526 -0.22683 -0.20644 -0.19234 -0.06222 -0.02708 -0.00798 0.07598 0.08709 0.10375 0.10411 0.10984 0.11901 0.11936 0.12519 0.13013 0.13231 0.14306 0.14591 0.14868 0.15865 0.16654 0.17597 0.17972 0.19023 0.19455 0.19811 0.20046 0.20752 0.21977 0.22119 0.22720 0.23539 0.24646 0.25428 0.26195 0.27274 0.28892 0.28978 0.30503 0.31042 0.31984 0.32864 0.34182 0.34854 0.35654 0.35964 0.37472 0.38643 0.38865 0.39081 0.40204 0.42313 0.43056 0.44743 0.46275 0.49017 0.50090 0.50652 0.50781 0.51608 0.53840 0.55772 0.57186 0.57855 0.60028 0.63018 0.66285 0.68144 0.74944 0.77148 0.78745 0.81046 0.85693 0.86584 0.89114 0.89846 0.92078 0.94464 0.97348 1.00338 1.00878 1.02395 1.03868 1.05876 1.07264 1.09277 1.09761 1.10798 1.12625 1.14675 1.16371 1.17690 1.20291 1.20944 1.27972 1.28601 1.31781 1.34152 1.41678 1.44576 1.70828 22.36883 22.43322 22.46561 22.58815 22.60690 22.62001 22.64501 22.65453 22.67705 22.69594 22.74567 41.55612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216250 -0.124664 -0.524417 -0.513555 0.226448 -0.303949 0.374523 -0.048381 -0.792597 -0.784948 -0.798496 -0.586042 0.219899 0.213373 0.242425 0.231157 0.232210 0.225079 0.214887 0.253890 0.230175 0.250776 0.215372 0.218924 0.229359 0.221207 0.222959 0.229463 0.213758 0.227412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.216250 0.095235 -0.068619 -0.050187 0.226448 -0.078870 0.374523 0.166506 -0.057756 -0.121293 -0.124866 -0.144872 0.00000 8.21216124e-01 1.65952041e-01 1.12281480e+00 1.62973283e+02 -2.66022040e+00 1.04897655e+02 1.07247173e+01 -3.58051364e+00 1.04796934e+02 -8.2759 -0.0005 0.0004 0.0006 6.8078 11.7628 18.7094 23.2405 45.1682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8614 23.1439 45.0833 63.5050 79.0866 89.3758 118.0273 139.7138 162.3579 177.9607 209.9925 243.9954 281.7361 317.0523 339.6976 387.0125 410.6956 438.0145 487.8147 531.8361 575.8744 588.5131 641.6182 750.2083 784.5360 847.3727 868.0216 931.2985 936.2821 946.7533 948.3551 960.3726 981.0042 992.9601 999.8018 1006.1329 1041.5321 1061.6242 1081.2843 1095.8868 1128.3642 1160.2662 1186.7675 1217.5557 1233.1346 1277.1236 1282.3790 1297.2787 1311.3960 1330.7964 1357.5266 1362.4569 1388.9497 1398.8494 1425.3727 1440.2806 1449.9337 1454.7241 1459.2672 1461.5567 1470.7497 1472.9596 1484.0314 1629.3887 1656.7733 1687.4538 2957.9501 2963.8424 2973.6587 2979.9051 2988.3988 2994.0166 3029.0421 3032.5541 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