Gaussian 09 GINC-KIMIK2081 CBGUSER 000250960 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13529.inp" -scrdir="/scratch/" chk=000250960.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250960 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 6 8 9 24 10 25 9 10 7 9 16 10 17 18 11 12 13 19 14 20 15 21 15 22 23 1.8245 1.7619 1.3765 0.9968 1.3747 0.9962 1.2057 1.2072 1.5201 1.5074 1.1251 1.5021 1.1214 1.1181 1.397 1.3959 1.3991 1.0906 1.3984 1.095 1.3993 1.0892 1.3996 1.0894 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 1 1 1 7 7 9 6 6 6 10 10 17 1 1 11 2 2 4 3 3 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 24 25 7 9 16 9 16 16 10 17 18 17 18 18 11 12 12 4 6 6 5 7 7 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 103.6468 112.4482 112.7124 108.3536 103.7389 111.4181 111.9405 110.9585 110.2155 111.469 111.3065 111.4325 109.4127 108.8426 104.0984 117.1705 121.1094 121.635 120.4416 109.4736 130.0838 120.3293 109.3761 130.2894 118.9167 121.0462 120.0371 118.9673 120.8744 120.1583 120.1228 119.8414 120.0353 120.1216 119.8273 120.0507 120.2332 119.8832 119.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 24 24 25 25 1 1 1 9 9 9 16 16 16 1 1 7 7 16 16 6 6 17 17 18 18 1 1 12 12 1 1 11 11 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 22 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 9 16 11 12 4 6 5 7 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 3 5 3 5 3 5 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -133.0865 107.8107 -10.7457 127.4797 -55.8192 -0.8168 178.8492 1.1178 -179.6267 161.4917 -76.0464 39.6742 -84.7172 37.7448 153.4653 38.871 161.333 -82.9464 -85.5382 94.0854 157.8493 -22.5271 33.8441 -146.5322 174.8973 -5.9451 51.3532 -129.4892 -61.7978 117.3598 176.318 -3.6554 -0.3647 179.662 -176.7135 3.3005 -0.1607 179.8533 0.5744 -179.6756 -179.452 0.298 0.478 -179.7336 -179.5359 0.2525 -0.2642 179.7105 179.9862 -0.0391 -0.27 179.7553 179.9421 -0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5893 LenP2D= 19367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.00D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00526 0.00713 0.00968 0.01514 0.01929 0.02008 0.02032 0.02092 0.02096 0.02100 0.02101 0.02114 0.02119 0.02137 0.02597 0.03855 0.04187 0.04536 0.04692 0.05097 0.05527 0.08462 0.09330 0.13136 0.15239 0.15768 0.15997 0.15998 0.16009 0.16040 0.16145 0.17128 0.18941 0.20709 0.21717 0.22019 0.22299 0.22728 0.23353 0.24920 0.25014 0.25337 0.26264 0.27987 0.30621 0.30986 0.31460 0.31734 0.31927 0.32535 0.34001 0.34776 0.34853 0.34902 0.34922 0.36707 0.41730 0.42469 0.45098 0.45953 0.46147 0.46444 0.48214 0.48624 0.48976 0.49942 0.90063 1.01487 RFO step: Lambda=-3.14540282D-08. 1 2 0.00073338 0.00000045 0.00000027 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.63380 3.49308 2.64285 1.88052 2.64021 1.88182 2.36074 2.36331 2.89892 2.87281 2.07961 2.86979 2.08799 2.08726 2.67482 2.67391 2.67187 2.06967 2.67171 2.06914 2.67230 2.07033 2.67321 2.07051 2.07003 1.77701 1.90797 1.91092 1.89775 1.88728 1.85769 1.94706 1.95413 1.91646 1.94432 1.93520 1.92507 1.89128 1.89757 1.86822 2.04399 2.13176 2.10636 2.13875 1.94687 2.19735 2.13944 1.93517 2.20848 2.08602 2.09579 2.10133 2.08097 2.09913 2.10299 2.09928 2.08537 2.09843 2.10437 2.08218 2.09651 2.08906 2.09652 2.09760 -2.26674 1.89958 -0.15863 2.38695 -0.80424 -0.00809 3.11246 0.01645 -3.13868 3.01794 -1.15736 0.90898 -1.18540 0.92247 2.98882 0.97033 3.07821 -1.13863 -1.45814 1.66156 2.73901 -0.42448 0.56206 -2.60143 3.12016 -0.03563 0.98673 -2.16906 -1.03804 2.08936 3.08898 -0.06297 -0.00377 3.12746 -3.10753 0.01930 -0.01728 3.10955 0.01847 -3.13900 -3.11273 0.01299 0.02394 -3.13395 -3.10286 0.02244 -0.01192 3.13012 -3.13752 0.00452 -0.00950 3.13165 -3.13466 0.00649 -0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00002 -0.00006 0.00006 0.00004 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00013 0.00012 0.00015 0.00045 0.00042 0.00003 -0.00002 0.00003 -0.00014 -0.00007 -0.00006 -0.00009 -0.00012 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00034 -0.00040 -0.00031 -0.00037 -0.00031 -0.00037 0.00015 -0.00002 0.00019 0.00001 0.00019 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00016 -0.00015 0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00008 -0.00006 -0.00001 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00015 0.00009 -0.00001 -0.00004 -0.00005 0.00010 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00008 -0.00001 -0.00022 0.00025 -0.00003 0.00002 -0.00010 0.00008 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00007 -0.00009 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00084 -0.00080 -0.00080 0.00048 0.00054 -0.00029 -0.00006 0.00009 0.00016 -0.00032 -0.00041 -0.00042 -0.00040 -0.00049 -0.00050 -0.00042 -0.00051 -0.00052 -0.00051 -0.00028 -0.00043 -0.00020 -0.00043 -0.00020 0.00087 0.00094 0.00093 0.00100 0.00093 0.00100 -0.00004 0.00002 -0.00010 -0.00004 -0.00002 -0.00022 0.00003 -0.00017 0.00014 0.00010 0.00008 0.00004 0.00000 0.00004 0.00020 0.00024 -0.00011 -0.00009 -0.00007 -0.00005 0.00004 0.00002 0.00001 -0.00002 -0.00015 -0.00016 0.00007 -0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00005 -0.00002 -0.00004 0.00000 -0.00004 0.00009 -0.00004 -0.00001 0.00002 0.00003 0.00000 0.00005 0.00001 0.00002 0.00002 0.00000 0.00020 0.00006 -0.00001 -0.00006 -0.00011 0.00016 0.00005 0.00000 -0.00005 0.00001 -0.00007 0.00004 -0.00003 0.00007 -0.00001 -0.00028 0.00034 -0.00006 0.00008 -0.00016 0.00008 0.00004 -0.00005 0.00001 0.00004 0.00003 -0.00007 0.00004 0.00009 -0.00013 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00071 -0.00068 -0.00065 0.00093 0.00095 -0.00025 -0.00008 0.00012 0.00002 -0.00039 -0.00047 -0.00051 -0.00052 -0.00061 -0.00064 -0.00055 -0.00064 -0.00067 -0.00085 -0.00068 -0.00074 -0.00057 -0.00074 -0.00057 0.00102 0.00091 0.00112 0.00102 0.00112 0.00101 -0.00005 -0.00002 -0.00009 -0.00006 0.00001 -0.00025 0.00003 -0.00023 0.00012 0.00007 0.00009 0.00004 0.00000 0.00001 0.00025 0.00027 -0.00010 -0.00007 -0.00005 -0.00002 0.00004 0.00001 0.00002 0.00000 3.63365 3.49291 2.64292 1.88051 2.64027 1.88181 2.36071 2.36332 2.89898 2.87286 2.07959 2.86975 2.08799 2.08722 2.67491 2.67387 2.67186 2.06969 2.67173 2.06915 2.67235 2.07034 2.67323 2.07053 2.07003 1.77721 1.90803 1.91091 1.89769 1.88718 1.85786 1.94711 1.95414 1.91641 1.94433 1.93513 1.92511 1.89125 1.89764 1.86821 2.04371 2.13210 2.10630 2.13883 1.94670 2.19744 2.13948 1.93513 2.20849 2.08606 2.09582 2.10126 2.08101 2.09922 2.10286 2.09929 2.08532 2.09847 2.10440 2.08215 2.09652 2.08901 2.09657 2.09761 -2.26745 1.89890 -0.15928 2.38788 -0.80329 -0.00835 3.11237 0.01657 -3.13866 3.01756 -1.15784 0.90848 -1.18593 0.92186 2.98818 0.96978 3.07757 -1.13930 -1.45899 1.66088 2.73826 -0.42505 0.56131 -2.60200 3.12117 -0.03472 0.98785 -2.16804 -1.03692 2.09037 3.08893 -0.06299 -0.00386 3.12741 -3.10752 0.01906 -0.01726 3.10932 0.01859 -3.13892 -3.11264 0.01303 0.02394 -3.13393 -3.10261 0.02271 -0.01202 3.13004 -3.13757 0.00449 -0.00946 3.13167 -3.13464 0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.002322 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.247594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 6 8 9 24 10 25 9 10 7 9 16 10 17 18 11 12 13 19 14 20 15 21 15 22 23 1.9229 1.8485 1.3985 0.9951 1.3971 0.9958 1.2492 1.2506 1.534 1.5202 1.1005 1.5186 1.1049 1.1045 1.4155 1.415 1.4139 1.0952 1.4138 1.0949 1.4141 1.0956 1.4146 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 10 1 1 1 7 7 9 6 6 6 10 10 17 1 1 11 2 2 4 3 3 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 24 25 7 9 16 9 16 16 10 17 18 17 18 18 11 12 12 4 6 6 5 7 7 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 101.8153 109.3185 109.4877 108.733 108.1333 106.4378 111.5582 111.9636 109.8051 111.4014 110.8788 110.2987 108.3623 108.723 107.0414 117.1119 122.1409 120.6854 122.5415 111.5472 125.899 122.5808 110.8772 126.5368 119.5201 120.08 120.3972 119.2308 120.2714 120.4924 120.2797 119.4827 120.2313 120.5717 119.3004 120.1213 119.6943 120.122 120.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 24 24 25 25 1 1 1 9 9 9 16 16 16 1 1 7 7 16 16 6 6 17 17 18 18 1 1 12 12 1 1 11 11 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 9 16 11 12 4 6 5 7 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 3 5 3 5 3 5 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -129.8744 108.8377 -9.0891 136.7624 -46.0798 -0.4638 178.3306 0.9424 -179.8332 172.9154 -66.3121 52.0808 -67.9187 52.8538 171.2467 55.5959 176.3683 -65.2387 -83.5451 95.2003 156.9335 -24.3211 32.2034 -149.0512 178.7719 -2.0416 56.5355 -124.2779 -59.475 119.7115 176.9854 -3.6081 -0.2162 179.1903 -178.0484 1.106 -0.9903 178.1641 1.0582 -179.8512 -178.3464 0.7441 1.3717 -179.5618 -177.7808 1.2857 -0.6827 179.3425 -179.7664 0.2588 -0.5443 179.4305 -179.6031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.380272 0.000000 5.214264 5.476088 0.000000 3.581634 2.322952 4.287555 0.000000 4.746760 3.785086 2.323319 3.423527 0.000000 1.922924 2.414264 3.756251 2.469586 2.854834 0.000000 2.818807 3.726912 2.402176 2.891448 2.476206 1.534044 0.000000 1.848456 3.815419 6.334239 4.921042 5.464993 2.927461 4.069558 0.000000 2.797917 1.398535 4.330252 1.249247 3.085039 1.520225 2.525512 3.840169 0.000000 4.212697 4.132711 1.397140 3.292179 1.250612 2.521841 1.518625 5.214479 3.082318 0.000000 2.793751 5.230783 7.147403 6.207478 6.550508 4.113571 4.982936 1.415454 5.181453 6.180359 0.000000 2.863888 3.338092 6.797800 5.050247 5.454741 3.289283 4.666359 1.414970 3.854670 5.527403 2.459640 0.000000 4.122275 6.061551 8.261777 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6.499376 4.327324 4.916450 2.953604 4.447806 2.182440 3.133755 5.149392 3.450964 1.094943 3.928851 2.183752 3.449696 2.463841 5.102287 4.803718 4.353110 0.000000 4.966149 7.136410 9.001858 8.339676 8.383918 6.188414 7.004678 3.435297 7.261645 8.090442 2.173500 3.929809 1.095572 3.441301 2.181768 5.792726 7.620334 6.490549 2.507310 5.024374 0.000000 5.034818 4.714278 8.491251 6.817591 6.837853 5.234390 6.594850 3.431045 5.610532 7.189095 3.923500 2.171526 3.440570 1.095669 2.181102 4.479456 7.383862 6.694483 5.018544 2.505734 4.349894 0.000000 5.766144 6.708993 9.582939 8.488345 8.371638 6.507858 7.639639 3.919882 7.285412 8.451661 3.444888 3.448146 2.180465 2.181559 1.095414 5.828710 8.412568 7.388219 4.351809 4.354107 2.515463 2.515197 0.000000 4.179212 0.995130 6.031415 2.402448 4.329776 3.280548 4.457934 4.697712 1.966470 4.749211 6.107710 4.167905 6.916316 5.293310 6.577111 3.471240 4.672829 5.384184 6.720265 3.141954 7.993827 5.354043 7.467552 0.000000 6.081224 5.944243 0.995814 4.832337 2.405596 4.483122 3.273227 7.099731 4.911237 1.967721 7.949004 7.430865 8.994851 8.526786 9.255400 4.670583 3.541910 3.565561 7.969838 7.063392 9.751649 8.979910 10.178708 6.431707 0.000000 0.9302459 0.2766055 0.2589572 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5854 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.73337886729 -1084.67200673345 0.061372133838 -1084.98153274181 -0.309526008362 -1084.92308686485 0.058445876963 -1085.06741543257 -0.144328567721 -1085.09062257990 -0.023207147332 -1085.09094583915 -0.000323259250 -1085.09101686706 -0.000071027905 -1085.09103388449 -0.000017017431 -1085.09104696685 -0.000013082360 -1085.09104592368 0.000001043171 -1085.09104747778 -0.000001554100 -1085.09104745164 0.000000026137 -1085.09104750969 -0.000000058045 -1085.09104751317 -0.000000003482 -1085.09104751325 -0.000000000086 -1085.09104751325 0.000000000007 -1085.09104751324 0.000000000009 -1085.09104751 18 1.081796319227e+03 -4.703782921515e+03 1.461967105233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54900291e-01 -5.93320038e-01 9.09072378e-03 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002580878 0.027779204 0.032617041 -0.020675561 -0.006116054 -0.021483504 0.022450722 0.002830243 0.019870758 0.050637395 0.047839227 0.009091751 -0.020931695 -0.031079831 -0.059697713 0.012740482 -0.016817818 -0.012834903 0.003721207 0.007797888 0.012782925 -0.007313514 -0.005407636 -0.002261724 -0.027396454 -0.039212253 -0.012117622 0.015366576 0.023542927 0.041954994 -0.003768182 -0.003148119 0.009477101 -0.001057975 0.001985858 -0.014538757 -0.005631914 -0.003887454 0.007241995 -0.002539427 -0.001820109 -0.008081721 -0.010620386 -0.006344760 -0.001892302 0.001981987 0.013407743 0.006470477 -0.003705940 -0.007696180 -0.004494212 0.000289099 -0.000226143 -0.008482460 0.002563621 0.000838829 0.001900378 0.000281623 -0.000111067 0.002389722 -0.001923666 -0.002062984 0.003345657 -0.001438890 -0.000089629 -0.003971990 -0.003600320 -0.002139339 -0.000555933 0.002537306 -0.000481184 0.004769008 -0.004546969 0.000618639 -0.001498965 0.059697713 0.016603888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.11179344935 -1085.11181817178 -0.000024722438 -1085.11181819028 -0.000000018495 -1085.11181827483 -0.000000084549 -1085.11181835530 -0.000000080469 -1085.11181836430 -0.000000009004 -1085.11181836461 -0.000000000315 -1085.11181836465 -0.000000000037 -1085.11181836461 0.000000000037 -1085.11181836 9 1.080832279992e+03 -4.661461510369e+03 1.441405385426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V -88.103425 -18.822562 -18.821806 -18.779823 -18.778164 -10.051872 -10.050968 -9.967848 -9.947873 -9.937054 -9.919511 -9.918002 -9.916961 -9.915325 -9.914784 -7.704120 -5.727757 -5.722620 -5.712913 -1.029976 -1.027691 -0.950191 -0.948382 -0.794127 -0.769478 -0.713235 -0.685938 -0.672108 -0.629458 -0.583725 -0.557416 -0.541352 -0.524745 -0.481909 -0.475545 -0.457601 -0.429482 -0.426696 -0.420886 -0.414411 -0.409219 -0.399106 -0.385268 -0.379303 -0.365607 -0.357447 -0.348914 -0.343518 -0.334805 -0.321101 -0.311786 -0.292952 -0.289189 -0.284692 -0.259420 -0.246793 -0.242401 -0.236500 -0.202892 -0.080478 -0.062336 -0.049073 -0.047813 0.000031 0.014726 0.030840 0.035228 0.086633 0.093015 0.107940 0.120762 0.123321 0.127118 0.133218 0.146457 0.150399 0.155304 0.162852 0.175975 0.188436 0.194229 0.208291 0.212796 0.224052 0.238708 0.257031 0.269572 0.271115 0.282744 0.300125 0.318643 0.322913 0.329988 0.344065 0.347290 0.349052 0.351657 0.366545 0.372626 0.380766 0.390436 0.400102 0.403490 0.409372 0.416434 0.419556 0.432288 0.446870 0.450737 0.457068 0.470605 0.474543 0.482463 0.508784 0.536173 0.580272 0.582769 0.590218 0.602298 0.610322 0.623010 0.632951 0.644409 0.655784 0.676224 0.691847 0.722617 0.734719 0.743607 0.765010 0.768855 0.793908 0.806641 0.845459 0.861005 0.876136 0.894331 0.900221 0.915033 0.937269 0.958523 0.984626 0.992051 1.013858 1.025733 1.058607 1.071286 1.101703 1.116835 1.185114 1.197973 1.268268 1.358607 1.392411 1.483907 1.562932 1.588223 1.681386 1.716331 5.132522 5.174191 5.263301 7.475723 22.278874 22.344049 22.408509 22.526725 22.540456 22.554552 22.624646 22.642691 22.658036 22.765148 41.441046 41.445285 41.511657 41.538187 191.729007 121.096082 29.116067 29.116011 29.117125 29.116939 15.957954 15.957654 15.956945 15.956153 15.955125 15.955295 15.956245 15.956015 15.956271 15.954764 18.393253 17.452892 17.460965 17.473633 2.499363 2.525977 2.840068 2.863684 1.552205 1.565571 1.749598 1.609915 1.691965 2.030711 1.904312 1.472248 1.672582 1.800808 1.177546 1.260448 1.496858 2.102416 2.184925 1.616360 1.487303 1.543054 1.650626 1.336469 1.533739 1.597695 1.943238 1.839736 1.697409 1.492964 1.592866 1.443075 1.777309 2.362535 2.426374 1.749456 2.409302 2.070811 1.148032 1.791198 2.274928 2.268329 1.470457 1.499194 1.938512 2.174578 1.588821 1.821337 1.635040 1.565266 1.308587 1.395782 2.080944 1.405272 1.189593 1.637766 1.751819 2.081194 1.492961 1.364630 1.653627 1.747014 1.181665 1.089489 1.367663 1.739150 1.396972 1.469554 1.315493 1.419455 1.438229 1.308828 1.482301 1.532549 1.927542 2.013750 1.925329 1.850494 1.775594 1.649399 1.926635 1.631354 1.719823 1.845550 1.990574 1.752466 1.873011 1.830126 2.190319 2.065227 1.874628 2.779323 2.826636 3.170985 2.314052 2.343052 2.314404 2.363033 2.358802 2.652745 3.368439 2.386773 2.282272 2.407669 2.311850 2.489255 2.444211 2.720369 2.670946 2.655921 2.803992 2.746332 2.525075 2.941804 2.734366 2.720291 2.991023 2.981889 2.935044 2.938988 2.902887 2.839272 2.971725 3.090995 3.053194 2.754341 2.715427 3.160733 2.647349 2.695745 2.607545 2.714371 2.678983 2.963499 2.892054 2.979591 4.837099 4.871912 5.177809 5.241007 13.873654 13.842566 13.868396 29.774489 57.408312 57.407147 57.399789 57.406848 57.406372 57.400310 57.391123 57.381393 57.394531 57.381427 105.853963 105.854603 105.842379 105.841261 495.297671 1.080832279992D+03 PT2051.699S Fri Feb 9 23:08:19 2018 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 S O O O O C C C C C C C C C C H H H H H H H H H H 0.276401 -0.428652 -0.411746 -0.190514 -0.206206 -0.580479 -0.484520 -0.180547 0.246137 0.183906 -0.293015 -0.206277 -0.209897 -0.232886 -0.233396 0.349739 0.291075 0.281271 0.257096 0.304755 0.235494 0.234317 0.234229 0.383879 0.379837 0.00000 -10.05187 -10.05097 -9.96785 -9.94787 -9.93705 -9.91951 -9.91800 -9.91696 -9.91532 -9.91478 -7.70412 -5.72776 -5.72262 -5.71291 -1.02998 -1.02769 -0.95019 -0.94838 -0.79413 -0.76948 -0.71324 -0.68594 -0.67211 -0.62946 -0.58372 -0.55742 -0.54135 -0.52474 -0.48191 -0.47555 -0.45760 -0.42948 -0.42670 -0.42089 -0.41441 -0.40922 -0.39911 -0.38527 -0.37930 -0.36561 -0.35745 -0.34891 -0.34352 -0.33481 -0.32110 -0.31179 -0.29295 -0.28919 -0.28469 -0.25942 -0.24679 -0.24240 -0.23650 -0.20289 -0.08048 -0.06234 -0.04907 -0.04781 0.00003 0.01473 0.03084 0.03523 0.08663 0.09301 0.10794 0.12076 0.12332 0.12712 0.13322 0.14646 0.15040 0.15530 0.16285 0.17597 0.18844 0.19423 0.20829 0.21280 0.22405 0.23871 0.25703 0.26957 0.27111 0.28274 0.30013 0.31864 0.32291 0.32999 0.34407 0.34729 0.34905 0.35166 0.36654 0.37263 0.38077 0.39044 0.40010 0.40349 0.40937 0.41643 0.41956 0.43229 0.44687 0.45074 0.45707 0.47060 0.47454 0.48246 0.50878 0.53617 0.58027 0.58277 0.59022 0.60230 0.61032 0.62301 0.63295 0.64441 0.65578 0.67622 0.69185 0.72262 0.73472 0.74361 0.76501 0.76885 0.79391 0.80664 0.84546 0.86100 0.87614 0.89433 0.90022 0.91503 0.93727 0.95852 0.98463 0.99205 1.01386 1.02573 1.05861 1.07129 1.10170 1.11683 1.18511 1.19797 1.26827 1.35861 1.39241 1.48391 1.56293 1.58822 1.68139 1.71633 5.13252 5.17419 5.26330 7.47572 22.27887 22.34405 22.40851 22.52673 22.54046 22.55455 22.62465 22.64269 22.65804 22.76515 41.44105 41.44529 41.51166 41.53819 191.72901 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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-0.02717 0.50339 0.16424 0.50008 0.21247 0.50250 0.21842 0.51378 0.23544 0.50960 0.19280 0.51530 0.25297 0.51530 0.25345 0.51532 0.25239 0.47040 0.14312 0.47179 0.14649 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 S O O O O C C C C C C C C C C H H H H H H H H H H 0.222703 -0.422448 -0.407945 -0.225363 -0.234679 -0.536474 -0.464084 -0.159963 0.274138 0.201026 -0.278334 -0.211398 -0.207283 -0.227371 -0.233285 0.332364 0.287451 0.279086 0.250789 0.297597 0.231737 0.231245 0.232291 0.386480 0.381718 0.00000 -4.98709581e-01 -7.14436710e-01 6.73162586e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2676 -1.8159 0.1711 2.2212 -84.5001 -97.5429 -88.2538 -2.4583 2.3397 -5.4887 5.5989 -7.4440 1.8451 -2.4583 2.3397 -5.4887 20.9914 -54.9586 -25.6334 -7.5064 -82.0596 2.8781 -30.7742 3.2278 -13.8555 3.5143 -3423.3747 -809.3420 -742.7609 -282.6735 167.5676 -277.5384 71.4286 195.8875 15.4211 -772.1986 -823.2197 -229.3764 42.6612 91.8449 -28.8468 0 -1085.1118184 7.643E-9 1.69E-5 4.1626222,-5.5344302,1.3718079,-1.8276982,1.7395299,-4.0807253 C01 [X(C10H10O4S1)] -0.4987096 -0.7144367 0.0673163 @ -0.000005128 -0.000034895 0.000001024 -0.000008713 -0.000005356 -0.000027702 0.000012605 -0.000014421 0.000023769 0.000002256 -0.000003383 0.000001741 -0.000007358 -0.000003437 -0.000016208 -0.000030925 -0.000019476 0.000020744 -0.000003179 -0.000015673 0.000019886 0.000040709 0.000039659 -0.000066368 0.000009995 0.000042850 0.000007897 -0.000000611 0.000031330 0.000001873 -0.000013923 -0.000011190 0.000023670 0.000014946 -0.000013076 0.000027075 0.000010996 0.000009496 0.000016504 -0.000008820 -0.000003128 -0.000009689 -0.000011394 -0.000012346 -0.000017857 0.000008546 0.000012217 -0.000000686 0.000000847 -0.000005983 -0.000011278 0.000005181 0.000019038 -0.000000769 -0.000002149 -0.000002940 0.000007377 -0.000010323 0.000005966 -0.000008241 -0.000000730 -0.000000026 0.000005110 0.000003482 -0.000003163 -0.000009371 0.000000045 -0.000005206 -0.000005714 -0.000006742 -0.000012443 0.000015146 0.000000390 0.000005586 0.000002067 216.1695999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000250960 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4820.inp" -scrdir="/scratch/" chk=000250960-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 000250960 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000135 0.000046 0.035827 0.010762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.361518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.1120254399 178 412 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.380272 0.000000 5.214264 5.476087 0.000000 3.581634 2.322952 4.287555 0.000000 4.746760 3.785086 2.323319 3.423527 0.000000 1.922924 2.414264 3.756251 2.469585 2.854834 0.000000 2.818806 3.726912 2.402176 2.891448 2.476207 1.534044 0.000000 1.848457 3.815419 6.334239 4.921043 5.464993 2.927461 4.069557 0.000000 2.797917 1.398536 4.330252 1.249248 3.085039 1.520224 2.525511 3.840169 0.000000 4.212696 4.132711 1.397139 3.292179 1.250612 2.521841 1.518625 5.214479 3.082318 0.000000 2.793751 5.230784 7.147403 6.207478 6.550509 4.113572 4.982936 1.415454 5.181453 6.180359 0.000000 2.863889 3.338093 6.797800 5.050247 5.454741 3.289284 4.666359 1.414970 3.854671 5.527403 2.459640 0.000000 4.122275 6.061551 8.261776 7.361775 7.476867 5.249068 6.195408 2.444340 6.252153 7.255883 1.413892 2.834249 0.000000 4.168002 4.538045 7.948010 6.419253 6.528242 4.626181 5.933972 2.440243 5.207935 6.697196 2.827840 1.413806 2.445965 0.000000 4.670940 5.780246 8.619876 7.456205 7.467647 5.461065 6.602706 2.824470 6.267116 7.482376 2.452576 2.456499 1.414122 1.414602 0.000000 2.471100 2.505429 4.076806 3.284365 2.760616 1.100485 2.197086 2.728182 2.157738 2.767494 3.901800 2.771075 4.821765 3.954312 4.844916 0.000000 3.057852 4.100335 2.624001 2.654310 3.180389 2.186846 1.104916 4.643714 2.735753 2.141088 5.530871 5.353306 6.841363 6.691488 7.343833 3.111818 0.000000 2.914765 4.565618 2.652011 3.947903 3.162016 2.179198 1.104532 3.974281 3.478097 2.145474 4.602679 4.776945 5.802674 5.928065 6.376439 2.579256 1.776555 0.000000 2.893249 5.850621 7.103564 6.459001 6.863640 4.403368 4.996460 2.181056 5.564601 6.302171 1.095223 3.449977 2.183046 3.922900 3.446494 4.387667 5.410019 4.463840 0.000000 3.014748 2.356682 6.499375 4.327325 4.916451 2.953605 4.447806 2.182441 3.133755 5.149392 3.450965 1.094944 3.928851 2.183752 3.449696 2.463842 5.102287 4.803718 4.353110 0.000000 4.966149 7.136410 9.001858 8.339675 8.383918 6.188414 7.004678 3.435296 7.261645 8.090441 2.173500 3.929808 1.095571 3.441300 2.181767 5.792725 7.620334 6.490548 2.507310 5.024374 0.000000 5.034819 4.714279 8.491251 6.817592 6.837853 5.234391 6.594850 3.431046 5.610532 7.189096 3.923501 2.171527 3.440571 1.095670 2.181102 4.479456 7.383862 6.694483 5.018545 2.505734 4.349894 0.000000 5.766145 6.708993 9.582939 8.488345 8.371638 6.507859 7.639639 3.919882 7.285412 8.451661 3.444888 3.448146 2.180466 2.181559 1.095414 5.828710 8.412569 7.388219 4.351810 4.354107 2.515464 2.515197 0.000000 4.179213 0.995129 6.031415 2.402448 4.329776 3.280548 4.457933 4.697712 1.966470 4.749211 6.107710 4.167906 6.916316 5.293310 6.577111 3.471240 4.672829 5.384184 6.720266 3.141954 7.993826 5.354043 7.467552 0.000000 6.081223 5.944243 0.995815 4.832337 2.405596 4.483122 3.273227 7.099731 4.911236 1.967721 7.949004 7.430865 8.994850 8.526786 9.255400 4.670583 3.541910 3.565561 7.969839 7.063392 9.751649 8.979910 10.178708 6.431706 0.000000 C10H10O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,10,9,3,5,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:25SOOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s8;s11;s12;s13s14;s6;s7;s7;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9302459 0.2766055 0.2589572 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= 6555 NPrTT= 33240 LenC2= 5854 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.74874624802 -1084.61008085870 0.138665389312 -1084.95800771187 -0.347926853169 -1084.95983431151 -0.001826599642 -1085.10439788787 -0.144563576357 -1085.11106161868 -0.006663730807 -1085.11154850348 -0.000486884803 -1085.11167137476 -0.000122871281 -1085.11169401852 -0.000022643761 -1085.11169596013 -0.000001941607 -1085.11181276033 -0.000116800200 -1085.11181303934 -0.000000279012 -1085.11181293482 0.000000104519 -1085.11181329066 -0.000000355837 -1085.11181332438 -0.000000033719 -1085.11181332554 -0.000000001166 -1085.11181332567 -0.000000000126 -1085.11181332570 -0.000000000034 -1085.11181332568 0.000000000028 -1085.11181333 19 1.080832393127e+03 -4.661461672865e+03 1.441405440973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 3.05D+02 8.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 8.42D+01 2.12D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 3.83D-01 6.68D-02. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 1.74D-04 1.28D-03. 61 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 3.07D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 3.49D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 7.49D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.704 -11.551 114.779 18.271 21.119 107.461 312.319 -28.514 214.037 53.222 70.496 224.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.100S Fri Feb 9 23:13:12 2018 -88.10341 -18.82257 -18.82181 -18.77983 -18.77817 -10.05187 -10.05098 -9.96784 -9.94788 -9.93705 -9.91951 -9.91799 -9.91696 -9.91532 -9.91478 -7.70411 -5.72775 -5.72261 -5.71290 -1.02998 -1.02770 -0.95020 -0.94839 -0.79413 -0.76948 -0.71323 -0.68593 -0.67211 -0.62946 -0.58373 -0.55741 -0.54135 -0.52475 -0.48191 -0.47555 -0.45760 -0.42949 -0.42670 -0.42089 -0.41441 -0.40922 -0.39911 -0.38526 -0.37930 -0.36561 -0.35745 -0.34891 -0.34352 -0.33480 -0.32110 -0.31178 -0.29295 -0.28919 -0.28470 -0.25942 -0.24680 -0.24241 -0.23650 -0.20288 -0.08048 -0.06233 -0.04907 -0.04782 0.00004 0.01473 0.03084 0.03523 0.08664 0.09301 0.10793 0.12077 0.12331 0.12712 0.13322 0.14645 0.15041 0.15531 0.16284 0.17598 0.18843 0.19422 0.20829 0.21278 0.22404 0.23871 0.25704 0.26959 0.27116 0.28276 0.30010 0.31861 0.32288 0.32996 0.34408 0.34729 0.34905 0.35166 0.36655 0.37264 0.38076 0.39043 0.40010 0.40349 0.40938 0.41645 0.41955 0.43228 0.44688 0.45076 0.45708 0.47061 0.47453 0.48247 0.50879 0.53617 0.58025 0.58275 0.59022 0.60230 0.61032 0.62301 0.63295 0.64441 0.65575 0.67621 0.69185 0.72262 0.73473 0.74362 0.76503 0.76885 0.79392 0.80666 0.84547 0.86099 0.87613 0.89434 0.90023 0.91503 0.93726 0.95851 0.98460 0.99206 1.01381 1.02573 1.05862 1.07133 1.10171 1.11685 1.18511 1.19797 1.26827 1.35861 1.39241 1.48389 1.56294 1.58820 1.68138 1.71631 5.13252 5.17419 5.26332 7.47574 22.27887 22.34405 22.40851 22.52673 22.54046 22.55456 22.62465 22.64270 22.65804 22.76515 41.44104 41.44528 41.51165 41.53818 191.72902 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 S O O O O C C C C C C C C C C H H H H H H H H H H 0.222838 -0.422428 -0.407967 -0.225331 -0.234719 -0.536055 -0.464088 -0.160211 0.273870 0.201100 -0.278254 -0.211411 -0.207278 -0.227379 -0.233306 0.332264 0.287433 0.279075 0.250796 0.297586 0.231731 0.231234 0.232296 0.386491 0.381713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C C C C C 0.222838 -0.035936 -0.026254 -0.225331 -0.234719 -0.203791 0.102419 -0.160211 0.273870 0.201100 -0.027458 0.086175 0.024453 0.003855 -0.001010 0.00000 5.85250543e-01 -3.83169216e-01 5.23433824e-01 1.87704466e+02 -1.15514508e+01 1.14779155e+02 1.82709038e+01 2.11194411e+01 1.07460538e+02 -6.0401 -0.0032 -0.0026 -0.0022 4.3597 12.5065 26.0172 39.7001 45.0351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9216 39.6881 45.0256 68.3827 78.0899 84.3931 132.5417 166.8918 195.3402 231.4281 254.9013 296.9797 353.3271 398.2878 408.3417 474.5621 487.7076 508.7449 550.5670 572.6678 603.7247 610.3889 641.5657 654.7296 674.0249 696.8782 750.3490 763.3323 800.0499 851.9448 874.1671 924.7026 979.3533 983.4909 986.1192 997.8024 1016.8712 1038.6391 1056.6964 1071.7057 1079.4440 1113.3604 1167.4813 1173.0708 1192.0292 1197.5241 1246.9859 1270.3938 1313.0152 1345.3600 1370.9029 1374.4054 1425.5320 1428.3124 1463.4560 1585.9787 1589.0518 1659.3477 1662.6674 3025.2004 3080.5544 3096.4014 3128.9775 3137.3529 3149.2529 3157.3022 3168.9967 3514.8433 3523.2364 6.3830 7.1428 5.9423 5.7608 7.8433 7.7520 5.3061 7.1122 4.5364 8.3122 3.8104 6.3939 7.5142 5.1127 4.0686 3.3880 2.0557 3.1552 2.2330 3.7449 2.5140 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