Gaussian 09 GINC-KIMIK2068 CBGUSER 000278121 EM64L-G09RevD.01 25-Mar-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 288.2337999999998 0 1 AuxInfo=1/0/N:21,20,10,11,8,9,14,17,13,15,12,6,18,16,7,19,4,5,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.1/rA:43SOOOO1CCCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s12;s1;s2s13;s14;s3s16s17;s4s5s15;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24110.inp" -scrdir="/scratch/" chk=000278121.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 000278121 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 32 16 16 16 16 12 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 20 20 20 21 21 21 7 15 16 20 18 21 19 40 19 7 8 12 22 9 23 10 24 25 11 26 27 11 28 29 30 31 13 14 16 32 17 33 19 34 35 18 18 36 37 38 39 41 42 43 1.8357 1.8102 1.3815 1.4506 1.3865 1.4491 1.3774 1.009 1.2063 1.5411 1.5459 1.5136 1.1212 1.5265 1.1181 1.5333 1.1064 1.1072 1.5369 1.1071 1.109 1.5347 1.1072 1.1065 1.1071 1.1061 1.402 1.3998 1.399 1.0915 1.3997 1.0883 1.4926 1.1127 1.1081 1.4185 1.397 1.0872 1.0949 1.0966 1.095 1.0935 1.0941 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 16 18 19 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 6 6 13 12 12 16 12 12 17 1 1 1 19 19 34 2 2 13 14 14 18 3 3 16 4 4 5 2 2 2 37 37 38 3 3 3 41 41 42 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 40 8 12 22 12 22 22 6 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 14 14 16 32 32 17 33 33 19 34 35 34 35 35 13 18 18 18 36 36 16 17 17 5 15 15 37 38 39 38 39 39 41 42 43 42 43 43 103.6877 117.7575 116.6984 112.4816 109.5631 111.14 108.7786 110.2222 107.662 109.3954 106.259 108.4483 109.2038 112.0534 110.2402 110.4975 111.1915 109.4017 110.0455 110.2785 110.0155 105.7659 110.4003 110.5345 110.8016 109.8458 109.4839 105.6681 111.3091 109.9461 109.7614 109.8219 109.9144 105.9478 111.2006 109.8962 109.74 109.8438 110.0154 106.0135 120.0408 120.4927 119.46 120.2945 120.8684 118.8015 120.6363 120.2652 119.0939 106.5462 107.666 112.2083 110.8717 112.414 107.0789 112.1815 127.9211 119.8965 120.1426 119.383 120.4723 115.9541 124.5802 119.4468 120.3228 109.7271 129.9438 102.0251 109.8173 109.9969 111.6853 112.0962 110.8773 110.0365 110.6011 101.7737 111.9118 110.9847 111.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 15 7 7 7 20 20 16 16 16 21 21 18 18 18 40 40 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 8 8 22 22 1 1 1 6 6 6 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 14 14 6 6 13 13 12 12 32 32 12 12 33 33 1 1 34 34 35 35 2 2 13 13 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 15 15 15 16 16 20 20 20 18 18 21 21 21 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 6 9 23 19 34 35 13 18 37 38 39 16 17 41 42 43 5 15 1 9 23 1 9 23 1 9 23 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 32 16 32 17 33 17 33 2 18 2 18 18 36 18 36 4 5 4 5 4 5 3 17 3 17 3 16 3 16 138.5791 -100.7843 19.6853 -81.275 159.7334 42.156 172.24 -7.4129 -178.1756 63.2472 -59.0454 160.3287 -21.2708 69.9888 -54.1669 -172.2754 8.7035 -172.1251 175.1337 56.8522 -66.6555 -62.8126 178.9059 55.3982 57.6872 -60.5942 175.8981 -55.887 -177.9361 66.2694 -178.4882 59.4627 -56.3318 62.2567 -59.7924 -175.5869 -51.7169 127.3495 69.9531 -110.9805 -171.8518 7.2145 -173.8961 64.3624 -52.4323 -56.9219 -178.6633 64.5419 66.4412 -55.3003 -172.095 56.0849 -65.8372 177.9975 177.6236 55.7015 -60.4638 -66.089 171.9889 55.8236 55.6204 -66.2227 177.5738 177.768 55.9249 -60.2786 -66.6214 171.5355 55.332 -55.6842 66.1893 -177.4774 66.3099 -171.8166 -55.4834 -177.508 -55.6345 60.6988 175.2521 -2.5494 -3.824 178.3746 -177.7906 1.4229 1.2812 -179.5053 -175.6728 4.0113 2.1737 -178.1422 1.0685 -179.4565 -178.1541 1.321 91.461 -89.472 -151.6612 27.4058 -31.8418 147.2252 -3.5238 177.9885 176.847 -1.6408 -179.2341 -0.8856 1.2967 179.6451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13621 LenP2D= 42703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.14D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00383 0.00474 0.00514 0.00527 0.00626 0.00848 0.01033 0.01187 0.01416 0.01658 0.01867 0.01917 0.02014 0.02075 0.02087 0.02095 0.02119 0.02156 0.02470 0.02817 0.03428 0.03698 0.03759 0.04059 0.04311 0.04630 0.04786 0.04798 0.05048 0.05173 0.05399 0.05508 0.05796 0.06251 0.06432 0.07284 0.07764 0.08000 0.08034 0.08131 0.08262 0.08748 0.09388 0.09920 0.10159 0.10612 0.10730 0.11128 0.11339 0.12012 0.14358 0.14575 0.15425 0.15576 0.15891 0.15946 0.16005 0.16020 0.16041 0.16061 0.16150 0.16346 0.17434 0.18956 0.19812 0.20847 0.21137 0.22428 0.23335 0.23907 0.24240 0.24872 0.24998 0.25524 0.25958 0.26665 0.26941 0.27931 0.28262 0.28768 0.28969 0.29735 0.30373 0.31457 0.31627 0.31899 0.32460 0.32714 0.32861 0.32903 0.32904 0.32905 0.32946 0.32981 0.32991 0.33028 0.33777 0.34004 0.34076 0.34239 0.34305 0.34382 0.34691 0.35052 0.35217 0.36001 0.37183 0.38603 0.39212 0.40918 0.42806 0.44202 0.45659 0.45939 0.46461 0.46602 0.49805 0.51464 0.74450 0.95629 1.22163 1.80272 RFO step: Lambda=-8.85487009D-08. 1 2 0.00109097 0.00000084 0.00000034 0.00000014 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.64191 3.60523 2.68871 2.80665 2.66293 2.76694 2.63381 1.91963 2.37000 2.94788 2.95347 2.88343 2.09890 2.91631 2.08948 2.91908 2.09132 2.09645 2.92770 2.09019 2.09518 2.91967 2.09709 2.09229 2.09686 2.09179 2.66769 2.66824 2.65966 2.06531 2.66823 2.07114 2.86569 2.08010 2.07829 2.69631 2.67642 2.06740 2.08199 2.07579 2.08499 2.09270 2.09211 2.07896 1.78409 2.10409 2.04873 1.93018 1.90557 1.96666 1.87679 1.94449 1.87624 1.89062 1.92713 1.90695 1.82821 1.95856 1.91621 1.92238 1.96333 1.89588 1.89808 1.93301 1.91119 1.85911 1.94515 1.91073 1.90266 1.93109 1.91092 1.86120 1.93641 1.91023 1.91787 1.90713 1.92664 1.86408 1.93475 1.90997 1.91395 1.90775 1.93088 1.86515 2.08811 2.13824 2.05582 2.13430 2.10010 2.04516 2.10500 2.09387 2.08410 1.94543 1.81483 1.90168 1.91993 1.94708 1.93065 1.98218 2.21867 2.08208 2.11589 2.07817 2.08876 2.05942 2.15892 2.06484 2.14369 1.94379 2.19549 1.81670 1.93032 1.91847 1.93675 1.92944 1.92938 1.94230 1.94287 1.83306 1.91484 1.91327 1.91591 2.27081 -1.85027 0.20893 -1.40118 2.81430 0.75507 2.77913 -0.33767 -3.03174 1.17032 -0.96498 3.07702 -0.06706 1.10519 -1.03678 -3.10910 0.28716 -2.83320 3.08443 0.95240 -1.19160 -1.02838 3.12278 0.97877 1.05380 -1.07823 3.06095 -0.95939 -3.10568 1.16078 3.14047 0.99418 -1.02254 1.07160 -1.07469 -3.09142 -0.86677 2.22521 1.28205 -1.90916 -2.94090 0.15108 -3.12054 1.02056 -1.00931 -0.97708 -3.11916 1.13415 1.16344 -0.97864 -3.00852 0.98405 -1.12187 3.11955 3.10938 1.00346 -1.03831 -1.12863 3.04864 1.00687 0.97154 -1.13392 3.10862 3.10191 0.99645 -1.04420 -1.13486 3.04287 1.00222 -0.97073 1.13604 -3.09793 1.13701 -3.03939 -0.99019 -3.10113 -0.99435 1.05486 2.98661 -0.06108 -0.10769 3.12780 -3.08597 0.03294 0.00688 3.12579 -2.96927 0.14965 0.08122 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0.00013 -0.00004 -0.00004 -0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00021 0.00028 0.00020 -0.00010 -0.00012 -0.00022 0.00037 0.00051 -0.00012 -0.00015 -0.00014 -0.00083 -0.00092 0.00077 0.00077 0.00079 0.00038 0.00013 -0.00013 -0.00015 -0.00010 -0.00026 -0.00029 -0.00023 -0.00018 -0.00020 -0.00015 0.00003 0.00001 0.00002 0.00022 0.00020 0.00021 0.00013 0.00011 0.00012 0.00026 0.00019 0.00015 0.00007 0.00019 0.00011 -0.00008 -0.00013 -0.00011 0.00008 0.00003 0.00005 0.00001 -0.00004 -0.00002 0.00010 0.00008 0.00004 0.00014 0.00012 0.00008 0.00011 0.00009 0.00005 0.00005 0.00008 0.00005 0.00012 0.00014 0.00012 0.00012 0.00014 0.00012 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00012 -0.00007 -0.00009 -0.00008 -0.00004 0.00014 0.00003 0.00021 0.00001 0.00014 -0.00007 0.00006 0.00015 0.00003 -0.00002 -0.00015 0.00005 0.00029 -0.00008 0.00016 -0.00034 -0.00061 -0.00029 -0.00055 -0.00027 -0.00054 -0.00028 -0.00019 -0.00013 -0.00005 0.00010 0.00001 -0.00014 -0.00023 -0.00010 -0.00024 0.00004 0.00001 -0.00004 0.00001 -0.00008 0.00003 -0.00002 0.00002 -0.00002 -0.00006 0.00004 0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00011 -0.00011 -0.00019 0.00000 -0.00002 0.00006 -0.00014 0.00002 0.00008 0.00019 -0.00008 0.00001 -0.00002 -0.00004 -0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00010 0.00000 -0.00003 -0.00008 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 -0.00011 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00010 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00038 0.00043 0.00033 -0.00023 -0.00024 -0.00033 -0.00163 -0.00194 0.00072 0.00067 0.00065 -0.00211 -0.00235 0.00197 0.00200 0.00195 0.00043 0.00021 -0.00006 -0.00008 0.00004 -0.00025 -0.00027 -0.00015 -0.00012 -0.00014 -0.00002 0.00001 -0.00001 0.00001 0.00013 0.00011 0.00013 0.00010 0.00008 0.00010 0.00098 0.00108 0.00087 0.00097 0.00086 0.00096 -0.00013 -0.00016 -0.00014 0.00004 0.00001 0.00003 -0.00007 -0.00010 -0.00007 0.00003 -0.00001 -0.00003 0.00006 0.00002 0.00000 0.00006 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00005 0.00019 0.00031 0.00009 0.00021 -0.00028 -0.00007 -0.00018 0.00002 -0.00018 0.00010 -0.00030 -0.00001 0.00008 0.00037 -0.00013 0.00017 -0.00017 -0.00039 -0.00007 -0.00029 -0.00010 -0.00033 -0.00011 0.00012 -0.00044 -0.00021 0.00037 0.00013 0.00007 -0.00017 3.64181 3.60499 2.68876 2.80666 2.66290 2.76695 2.63373 1.91966 2.36998 2.94790 2.95346 2.88337 2.09893 2.91635 2.08951 2.91905 2.09131 2.09646 2.92767 2.09018 2.09519 2.91965 2.09708 2.09228 2.09685 2.09178 2.66768 2.66826 2.65967 2.06533 2.66819 2.07113 2.86567 2.08010 2.07829 2.69631 2.67639 2.06741 2.08199 2.07575 2.08501 2.09269 2.09209 2.07896 1.78406 2.10399 2.04863 1.93000 1.90557 1.96664 1.87686 1.94435 1.87626 1.89070 1.92732 1.90687 1.82822 1.95854 1.91617 1.92232 1.96336 1.89589 1.89804 1.93300 1.91120 1.85911 1.94518 1.91074 1.90262 1.93109 1.91093 1.86120 1.93638 1.91024 1.91786 1.90717 1.92661 1.86410 1.93474 1.90998 1.91394 1.90776 1.93088 1.86516 2.08810 2.13823 2.05584 2.13428 2.10008 2.04520 2.10499 2.09390 2.08408 1.94542 1.81493 1.90168 1.91990 1.94701 1.93069 1.98220 2.21867 2.08206 2.11588 2.07817 2.08877 2.05951 2.15881 2.06486 2.14367 1.94376 2.19554 1.81668 1.93037 1.91837 1.93678 1.92943 1.92943 1.94228 1.94285 1.83304 1.91484 1.91327 1.91597 2.27119 -1.84984 0.20926 -1.40141 2.81406 0.75474 2.77750 -0.33961 -3.03102 1.17099 -0.96433 3.07492 -0.06940 1.10717 -1.03478 -3.10715 0.28759 -2.83299 3.08437 0.95232 -1.19156 -1.02863 3.12250 0.97862 1.05368 -1.07837 3.06093 -0.95938 -3.10568 1.16079 3.14060 0.99429 -1.02241 1.07169 -1.07461 -3.09132 -0.86579 2.22629 1.28292 -1.90819 -2.94004 0.15204 -3.12067 1.02040 -1.00945 -0.97704 -3.11915 1.13418 1.16338 -0.97874 -3.00859 0.98408 -1.12188 3.11952 3.10944 1.00348 -1.03831 -1.12857 3.04866 1.00686 0.97156 -1.13392 3.10861 3.10197 0.99649 -1.04417 -1.13480 3.04291 1.00226 -0.97076 1.13603 -3.09794 1.13700 -3.03939 -0.99017 -3.10111 -0.99431 1.05491 2.98680 -0.06077 -0.10760 3.12801 -3.08625 0.03286 0.00670 3.12581 -2.96945 0.14976 0.08092 -3.08306 0.05011 -3.12032 -3.06913 0.04363 1.72935 -1.39048 -2.55011 0.61325 -0.40084 2.76253 -0.11643 3.02773 3.05089 -0.08813 3.13555 -0.00877 0.02297 -3.12136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.004135 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358300e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 20 20 20 21 21 21 7 15 16 20 18 21 19 40 19 7 8 12 22 9 23 10 24 25 11 26 27 11 28 29 30 31 13 14 16 32 17 33 19 34 35 18 18 36 37 38 39 41 42 43 1.9272 1.9078 1.4228 1.4852 1.4092 1.4642 1.3938 1.0158 1.2542 1.5599 1.5629 1.5258 1.1107 1.5432 1.1057 1.5447 1.1067 1.1094 1.5493 1.1061 1.1087 1.545 1.1097 1.1072 1.1096 1.1069 1.4117 1.412 1.4074 1.0929 1.412 1.096 1.5165 1.1007 1.0998 1.4268 1.4163 1.094 1.1017 1.0985 1.1033 1.1074 1.1071 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 16 18 19 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 6 6 13 12 12 16 12 12 17 1 1 1 19 19 34 2 2 13 14 14 18 3 3 16 4 4 5 2 2 2 37 37 38 3 3 3 41 41 42 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 40 8 12 22 12 22 22 6 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 14 14 16 32 32 17 33 33 19 34 35 34 35 35 13 18 18 18 36 36 16 17 17 5 15 15 37 38 39 38 39 39 41 42 43 42 43 43 102.2206 120.5557 117.3839 110.5913 109.181 112.6812 107.5323 111.4112 107.5006 108.3247 110.4165 109.2604 104.7488 112.2173 109.7907 110.1442 112.4902 108.6259 108.7519 110.7532 109.5033 106.5194 111.4487 109.4769 109.0147 110.6431 109.4877 106.6388 110.9479 109.4481 109.8859 109.2706 110.3885 106.8039 110.8531 109.4331 109.6613 109.306 110.6314 106.8654 119.6396 122.5123 117.7897 122.2866 120.3269 117.1792 120.6075 119.9699 119.41 111.4651 103.982 108.9583 110.0041 111.5597 110.6184 113.5708 127.1202 119.2943 121.2317 119.0703 119.6771 117.9963 123.697 118.3066 122.8245 111.3709 125.7921 104.0892 110.599 109.9201 110.9676 110.549 110.5456 111.2858 111.3183 105.0264 109.712 109.6226 109.7733 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 15 7 7 7 20 20 16 16 16 21 21 18 18 18 40 40 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 8 8 22 22 1 1 1 6 6 6 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 14 14 6 6 13 13 12 12 32 32 12 12 33 33 1 1 34 34 35 35 2 2 13 13 14 14 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 7 15 15 15 16 16 20 20 20 18 18 21 21 21 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 6 9 23 19 34 35 13 18 37 38 39 16 17 41 42 43 5 15 1 9 23 1 9 23 1 9 23 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 32 16 32 17 33 17 33 2 18 2 18 18 36 18 36 4 5 4 5 4 5 3 17 3 17 3 16 3 130.1077 -106.0128 11.9708 -80.2815 161.2476 43.2625 159.2322 -19.3471 -173.7056 67.0542 -55.289 176.3003 -3.842 63.3228 -59.4028 -178.1383 16.4531 -162.3304 176.725 54.5685 -68.2737 -58.9218 178.9218 56.0796 60.3784 -61.778 175.3797 -54.9688 -177.9421 66.5079 179.9358 56.9625 -58.5874 61.398 -61.5753 -177.1253 -49.6621 127.4954 73.456 -109.3865 -168.501 8.6564 -178.7938 58.4738 -57.8295 -55.9823 -178.7146 64.9821 66.6603 -56.072 -172.3754 56.3818 -64.2783 178.737 178.1542 57.4941 -59.4906 -64.6657 174.6741 57.6894 55.665 -64.969 178.1105 177.7262 57.0921 -59.8283 -65.0225 174.3435 57.4231 -55.619 65.0904 -177.4986 65.1461 -174.1445 -56.7335 -177.6816 -56.9722 60.4388 171.1201 -3.4998 -6.1704 179.2097 -176.8129 1.8872 0.3943 179.0945 -170.1266 8.5745 4.6535 -176.6454 2.8668 -178.8023 -175.8406 2.4903 99.0937 -79.646 -146.107 35.1533 -22.9602 158.3 -6.6648 173.4696 174.8283 -5.0373 179.633 -0.5097 1.3121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2337999999998 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5.895583 3.929799 3.306150 4.689369 1.516459 3.494179 4.900503 4.387384 0.000000 6.226527 1.485215 2.790814 3.629195 3.552860 6.208987 6.317823 6.902704 7.797655 8.283638 8.346696 4.935796 3.727796 5.210640 5.502065 2.525631 4.449902 3.069101 4.013891 0.000000 7.154321 4.410147 1.464204 6.543791 5.534760 6.646487 7.459261 7.480772 8.950772 8.970912 9.566179 5.147817 4.900841 4.283533 7.422382 3.757978 2.872172 2.455131 6.308234 4.120863 0.000000 3.013554 5.761007 6.259679 5.246941 5.594411 1.110688 2.170472 2.172637 2.805808 2.810825 3.376848 2.151158 3.431296 2.642894 4.663213 4.601608 4.045879 4.865556 5.049015 7.004052 6.905874 0.000000 2.453921 4.401073 6.287533 2.772526 4.165168 2.196369 1.105704 2.848908 2.186202 3.424739 2.858961 2.791718 2.721241 4.118865 2.746746 3.963300 5.056045 5.018054 3.097559 5.695747 7.424429 3.090091 0.000000 5.052274 5.746883 6.447756 5.923012 6.895317 2.184555 3.501194 1.106679 3.979333 2.195991 3.511993 2.758809 3.555772 3.431467 6.245287 4.722205 4.569570 5.136903 6.273940 7.150465 7.219682 2.495694 3.847782 0.000000 4.616988 4.891782 6.394872 4.675362 6.137953 2.188205 2.820528 1.109396 3.382896 2.182011 2.823587 2.774771 2.931215 3.985405 5.335947 4.228589 4.982194 5.107845 5.313177 6.372716 7.457458 3.086568 2.675316 1.775863 0.000000 2.984032 6.854305 8.576943 4.786681 5.854455 3.527530 2.177913 3.976277 1.106081 3.512638 2.198163 4.739821 5.108771 5.854134 3.612493 6.369323 7.021581 7.265411 4.756241 8.071293 9.577975 3.810000 2.492723 5.025805 4.208013 0.000000 2.971624 7.207512 8.377651 5.650338 6.324158 2.850544 2.173891 3.386589 1.108720 2.828290 2.185310 4.259054 5.093229 5.094871 4.396360 6.390305 6.419970 6.997620 5.436482 8.461219 9.177346 2.627477 3.091245 4.216820 4.066747 1.776222 0.000000 4.907534 7.521932 8.458257 6.792216 7.761149 2.859907 3.394749 2.181550 2.825559 1.109734 2.179522 4.255822 5.216577 4.990137 6.340852 6.562483 6.362172 7.063527 6.939233 8.932396 9.201439 2.634795 4.099129 2.514220 3.096290 3.836917 2.653669 0.000000 5.828184 7.384115 8.701608 6.798529 8.215434 3.538619 3.988984 2.185297 3.512464 1.107193 2.192004 4.732194 5.305556 5.701295 6.880777 6.646578 6.931229 7.365419 7.290390 8.861849 9.611766 3.818247 4.255600 2.532410 2.503116 4.361878 3.840674 1.779834 0.000000 4.609984 6.561184 8.507867 5.150291 6.839611 3.430562 2.837311 2.824388 2.185267 2.179889 1.109612 4.626355 4.794747 5.925349 5.128136 6.154088 7.072476 7.195438 5.710490 7.976070 9.627988 4.063264 2.694332 3.835308 2.649322 2.513587 3.098479 3.092967 2.503592 0.000000 5.024319 8.026827 9.658476 6.531210 7.895276 4.024052 3.510401 3.510997 2.186215 2.194899 1.106925 5.485162 6.023132 6.581173 5.936675 7.424666 7.888888 8.279883 6.812268 9.428603 10.630823 4.198747 3.860324 4.362790 3.837955 2.533206 2.501425 2.505187 2.544688 1.780230 0.000000 3.799151 2.499421 4.566499 2.410513 3.855031 2.745801 2.840934 3.152264 4.170795 4.395681 4.447420 2.178388 1.092917 3.417710 3.800985 2.140225 3.881737 3.419664 3.173941 3.948382 5.853341 3.802410 2.161819 3.717596 2.566524 4.643283 4.955738 5.156587 4.985909 4.107665 5.541698 0.000000 4.162622 5.326760 4.658006 5.813528 5.476822 2.800206 4.034227 3.783736 5.101409 4.906916 5.690756 2.177384 3.418233 1.096002 5.591469 3.919982 2.171340 3.448372 5.453547 6.274332 4.914720 2.412266 4.661530 3.513843 4.440757 6.003112 4.943615 4.737021 5.721056 6.210257 6.576118 4.336792 0.000000 2.422015 5.572477 6.967105 3.278333 2.698626 5.063402 3.894099 6.350466 4.642890 6.840227 6.024648 5.099326 4.971469 5.758326 1.100742 5.412663 6.235364 6.091528 2.157156 6.093747 7.863662 5.399663 3.800369 7.199600 6.391194 4.247260 4.978086 7.146932 7.825782 6.062728 6.698816 4.854552 6.199143 0.000000 2.492502 5.156322 7.147791 2.486676 3.325481 4.385736 2.986880 5.345284 3.593245 5.712705 4.729245 4.677730 4.383878 5.715902 1.099784 5.121162 6.369908 6.130177 2.175980 5.989389 8.260208 4.982257 2.536071 6.325987 5.195500 3.086204 4.273577 6.230272 6.579417 4.540265 5.419097 3.903616 6.256787 1.809350 0.000000 5.610497 4.709680 2.748845 6.152042 5.338693 4.740289 5.793941 5.648860 7.139519 7.023737 7.755173 3.435594 3.883017 2.166020 6.477519 3.436569 1.094021 2.176490 5.792678 5.149981 2.529511 4.724745 6.076954 5.307398 5.941219 7.913558 7.167579 7.050840 7.736138 8.046456 8.746154 4.975501 2.482080 6.991052 7.302559 0.000000 6.746444 2.053380 3.868212 3.677208 3.953540 6.839600 6.776012 7.438716 8.180903 8.743175 8.675885 5.696203 4.384987 6.144514 5.761309 3.373437 5.490950 4.120970 4.272507 1.101742 5.175400 7.715830 6.015295 7.775602 6.790136 8.343844 8.938917 9.480029 9.268877 8.182074 9.730323 4.349189 7.221108 6.342579 6.097086 6.234156 0.000000 7.023880 2.135521 2.340440 4.653435 4.483788 6.724311 7.045547 7.333184 8.545590 8.788749 9.016330 5.341449 4.221503 5.411422 6.478743 2.882737 4.443817 3.037896 5.015910 1.098459 3.552713 7.470216 6.489879 7.424273 6.821646 8.915130 9.166436 9.406175 9.311590 8.675276 10.115138 4.585296 6.452750 7.073350 7.002647 4.989163 1.812893 0.000000 5.851873 2.130687 2.803509 3.601657 2.841437 6.266122 6.277761 7.180036 7.774846 8.524733 8.514309 4.999165 3.961640 5.143233 5.085252 2.794483 4.352756 3.099343 3.597879 1.103330 3.950418 6.953951 5.759494 7.473078 6.781834 7.997093 8.351305 9.084663 9.213569 8.239601 9.578290 4.296620 6.140639 5.512826 5.722550 4.966451 1.812329 1.809595 0.000000 4.278811 1.850412 4.468336 1.015824 2.449840 4.624402 4.205188 5.349594 5.535523 6.454332 6.149445 3.879991 2.662898 4.769719 3.280893 2.548750 4.748647 3.813852 1.992565 2.664289 5.841970 5.549301 3.382356 5.965304 4.785402 5.623405 6.334950 7.186066 7.105062 5.705141 7.167567 2.278628 5.762771 4.098773 3.489705 5.743211 2.731948 3.674467 2.805616 0.000000 7.548134 4.961143 2.132487 7.163438 6.350527 6.657668 7.666845 7.344863 9.100491 8.832600 9.593969 5.200809 5.125996 4.209930 8.027408 4.143394 2.858829 2.791605 7.002386 4.895517 1.107408 6.844289 7.708121 6.925865 7.382004 9.829085 9.276283 9.006201 9.403134 9.706413 10.640628 6.119465 4.713629 8.539220 8.828823 2.312819 5.945321 4.267653 4.876112 6.475526 0.000000 6.773877 4.850441 2.132649 6.592462 5.256356 6.597798 7.332942 7.614362 8.799620 9.037396 9.565363 5.169392 5.105763 4.184457 7.122222 4.088975 2.855204 2.764055 6.124873 4.574071 1.107097 6.727966 7.409285 7.412109 7.712449 9.394114 8.926234 9.173875 9.774687 9.719179 10.598256 6.099833 4.675857 7.437593 8.050167 2.341834 5.641688 4.212006 4.149333 6.016271 1.810818 0.000000 8.052799 4.845371 2.046818 7.115803 6.062476 7.651418 8.396443 8.455121 9.910189 9.962291 10.521744 6.137172 5.738852 5.354389 8.141615 4.476293 3.945729 3.331749 6.923067 4.241765 1.100140 7.963543 8.278004 8.207802 8.351049 10.490870 10.183637 10.240135 10.576490 10.519125 11.599715 6.612801 6.012911 8.539725 8.970757 3.623202 5.194224 3.500248 4.088271 6.338642 1.804142 1.805559 0.000000 0.4226510 0.2029024 0.1685832 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13558 LenP2D= 42365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.51D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1320.12706806332 -1320.15399418347 -0.026926120157 -1320.45781796324 -0.303823779766 -1320.36799827175 0.089819691487 -1320.54807653975 -0.180078268000 -1320.55504938545 -0.006972845695 -1320.55619607851 -0.001146693059 -1320.55643091240 -0.000234833891 -1320.55644120829 -0.000010295891 -1320.55675290651 -0.000311698225 -1320.55675524666 -0.000002340151 -1320.55675400467 0.000001241995 -1320.55675618034 -0.000002175666 -1320.55675622036 -0.000000040022 -1320.55675622146 -0.000000001099 -1320.55675622163 -0.000000000170 -1320.55675622164 -0.000000000012 -1320.55675622161 0.000000000030 -1320.55675622 18 1.316102455373e+03 -7.044748240418e+03 2.436041959972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26658646e-01 -3.06720050e-01 1.30319984e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 8 6 6 6 6 6 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 1 1 1 1 -0.006706215 0.008149174 0.036831918 -0.002983077 0.000747559 -0.008228543 0.007309012 0.003351051 0.002441664 0.006512132 -0.018083608 -0.023565752 0.034447276 0.058751865 0.027740315 0.005947490 -0.005904522 0.000255013 -0.000322101 -0.010446319 -0.008089169 0.002103957 -0.006304748 0.002656876 -0.008468514 -0.006852894 -0.003927900 0.000829632 -0.008532687 -0.001698059 -0.006313469 -0.005927348 -0.001913389 -0.006705184 -0.005492074 0.005173966 0.000926661 -0.005593811 0.007554054 0.001245965 -0.000211702 0.004974239 -0.021273511 0.019152446 -0.014417541 -0.011265462 -0.013698251 0.006298495 0.000563243 -0.000052541 0.006032719 -0.003228636 -0.003366072 -0.010820135 -0.025530909 -0.030153187 -0.028285910 0.004379202 0.001824135 -0.015728620 0.007172842 0.001661927 -0.010085048 0.000873971 0.001504771 -0.006448896 -0.002078508 0.000372653 0.008700353 0.000620389 0.000667234 0.000706119 -0.000988107 0.001380979 -0.001235812 0.000447902 0.001559818 -0.000505372 0.002932903 0.001184872 0.000298682 -0.000631542 0.001362252 0.001681489 0.000076687 -0.001025268 -0.000466954 0.001592651 0.000705065 -0.001325040 -0.001054203 -0.000538916 0.000117914 0.001621393 0.000342833 -0.000805724 -0.002811869 -0.001448280 0.004060158 0.006225258 -0.004870838 -0.000431221 0.005044401 -0.000152648 0.002301826 0.002627235 0.002032857 0.003476363 0.003721100 0.005849405 -0.004991909 0.002633953 0.003655325 -0.002720620 0.001885097 0.005910915 -0.000799693 -0.005592460 0.000152861 0.004887801 0.004516409 -0.000782749 0.008424042 -0.004220827 0.004325919 0.005639579 0.003917834 0.004792549 0.006237723 0.058751865 0.010354276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.58153875661 -1320.58154585487 -0.000007098261 -1320.58185303466 -0.000307179796 -1320.58184255847 0.000010476191 -1320.58185679782 -0.000014239346 -1320.58185649833 0.000000299492 -1320.58185697975 -0.000000481420 -1320.58185699617 -0.000000016427 -1320.58185699681 -0.000000000633 -1320.58185699690 -0.000000000097 -1320.58185699690 0.000000000001 -1320.58185700 11 1.314939024114e+03 -6.989513973330e+03 2.409110602982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072914 -18.800089 -18.795562 -18.788097 -18.751736 -10.026655 -9.966300 -9.964377 -9.954480 -9.938524 -9.933619 -9.929791 -9.910853 -9.905797 -9.905440 -9.898590 -9.896420 -9.895024 -9.894040 -9.893420 -9.892411 -7.673141 -5.696987 -5.691921 -5.681721 -0.997402 -0.974425 -0.957098 -0.917262 -0.783072 -0.759816 -0.718566 -0.702069 -0.685583 -0.674105 -0.666552 -0.636659 -0.616286 -0.602154 -0.558684 -0.551376 -0.546033 -0.522116 -0.514995 -0.497730 -0.482591 -0.449770 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0.423168 0.429501 0.437578 0.441329 0.448412 0.456135 0.467930 0.483010 0.487593 0.498173 0.506578 0.513163 0.521456 0.531387 0.535001 0.563497 0.567258 0.577627 0.601459 0.605087 0.618921 0.632620 0.643513 0.666449 0.681086 0.684798 0.697916 0.721221 0.730007 0.737874 0.748316 0.767640 0.774516 0.797653 0.818260 0.822248 0.831217 0.841323 0.849789 0.872137 0.888423 0.895818 0.928145 0.932034 0.938899 0.946291 0.964686 0.967736 0.983957 0.999687 1.012425 1.037999 1.043566 1.050156 1.061628 1.083998 1.089109 1.100584 1.115248 1.117217 1.121138 1.126211 1.131234 1.142690 1.152142 1.170494 1.175369 1.184787 1.195370 1.205176 1.220418 1.244631 1.292280 1.314610 1.334222 1.402706 1.406927 1.437276 1.455578 1.513235 1.669096 1.694276 1.774644 1.802292 5.164844 5.216569 5.289356 7.479900 22.317754 22.388561 22.498759 22.513449 22.528792 22.567462 22.585583 22.601698 22.604908 22.640901 22.670389 22.676132 22.689411 22.718100 22.745554 22.803849 41.504963 41.542675 41.553489 41.562911 191.722610 121.096252 29.117579 29.116510 29.115756 29.117038 15.958336 15.956135 15.955670 15.958339 15.958135 15.956091 15.958554 15.957290 15.954571 15.954218 15.954346 15.952118 15.957381 15.957538 15.958294 15.958073 18.393850 17.453478 17.461259 17.474309 2.496296 2.489535 2.613743 2.853322 1.478714 1.450722 1.649809 1.567070 1.651956 1.476578 1.568285 1.641907 1.673700 1.980465 1.510229 1.476035 1.618928 1.693899 1.645463 1.165027 1.502415 1.633299 1.370663 1.554563 1.180921 1.188527 1.237974 1.534493 1.337750 1.516043 1.193605 1.121746 1.326066 1.473231 1.376713 1.443741 1.291334 1.280902 1.222330 1.374473 1.520632 1.669825 1.779833 1.330092 2.008638 1.326752 1.757471 1.548685 1.250422 1.971952 1.517521 1.551872 2.319458 1.682157 2.399877 1.503972 1.931843 1.884917 2.302355 1.508364 1.711446 1.998176 2.022467 2.067176 1.934011 1.514927 1.227761 1.223000 1.522522 1.129879 1.683463 1.291096 1.250004 1.219562 1.400036 1.195087 1.313854 1.415676 1.461757 1.732816 1.464507 1.219235 1.324050 1.385167 1.333575 1.637305 1.566261 1.482444 1.388844 1.465815 1.553157 1.649871 1.419082 1.667522 1.347311 1.509458 1.324367 1.427643 1.299445 1.561896 1.585867 1.414595 1.311766 1.581148 1.454717 1.513637 1.516273 1.400613 1.747237 1.757978 1.565388 1.558308 1.798495 1.626824 1.682777 1.760784 1.761354 1.749453 1.848815 1.378471 1.795385 1.559049 1.827699 1.799200 2.302630 2.278107 1.932917 1.747545 1.704360 2.071274 2.251135 2.186150 1.987242 2.542717 1.955444 2.337599 2.297088 2.595649 2.324450 2.198007 2.327466 2.295124 2.282308 2.236884 1.867763 2.455900 2.328751 3.206637 2.279185 2.313447 2.320820 2.289500 1.935538 2.342613 1.885173 2.230690 2.420821 2.609919 2.630451 2.368298 2.521626 2.609552 2.677882 2.302971 2.694062 2.776240 2.644454 2.926028 2.824262 2.889688 2.899839 3.044058 2.752756 2.963703 2.937230 3.070654 3.002215 2.995368 2.843158 2.809686 2.672965 2.892815 2.889819 2.972292 2.781654 2.843840 2.682863 2.874429 2.740591 2.798978 2.740952 2.764930 2.783447 2.704332 2.925235 2.906360 2.885451 2.950463 2.770739 2.938555 2.906972 2.887556 2.901256 2.799142 2.868905 3.029502 3.031985 3.127919 5.015551 5.110540 5.426170 5.417062 13.891686 13.832157 13.866383 29.740684 57.407483 57.405012 57.418098 57.391270 57.390818 57.409250 57.403570 57.400879 57.406180 57.405379 57.396336 57.363607 57.389091 57.391261 57.401452 57.386198 105.850111 105.843994 105.840639 105.840526 495.256497 1.314939024114D+03 PT17834.600S 2018-03-25T20:21:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O C C C C C 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 H H H H 0.253501 -0.299812 -0.301463 -0.437263 -0.195277 -0.230002 -0.595305 -0.454602 -0.350430 -0.403621 -0.401241 0.662795 -0.533030 -0.530887 -0.768949 0.176772 -0.330161 0.221189 0.261562 -0.510501 -0.534865 0.234021 0.306715 0.220022 0.215838 0.209845 0.217194 0.195812 0.205019 0.197245 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1.40693 1.43728 1.45558 1.51323 1.66910 1.69428 1.77464 1.80229 5.16484 5.21657 5.28936 7.47990 22.31775 22.38856 22.49876 22.51345 22.52879 22.56746 22.58558 22.60170 22.60491 22.64090 22.67039 22.67613 22.68941 22.71810 22.74555 22.80385 41.50496 41.54267 41.55349 41.56291 191.72261 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 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-0.13430 -0.06603 1.83517 -0.85697 0.06052 0.16953 0.63529 -0.79156 -0.40388 -0.59520 -0.34168 -0.45315 -0.09346 -0.20893 -0.18530 -0.02597 0.00115 0.30975 -0.75271 -1.34192 -0.23987 0.16497 -0.10894 -0.16925 0.14159 -0.04116 -0.10479 -0.10817 -0.01612 -0.35672 -0.00637 -0.03518 0.00251 -0.03094 -0.01758 0.00362 -0.00782 -0.11167 0.01745 -0.03987 -0.00189 -0.00826 0.01708 0.02420 -0.00679 0.00171 0.00063 0.03329 0.04134 0.05473 -0.00575 -0.00338 0.00619 -0.01064 -0.00613 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74108 1.22730 0.97853 1.00749 1.07729 0.87295 1.81155 1.78986 1.79258 0.20912 0.21262 0.21276 0.86441 0.58485 0.61278 0.93707 0.36646 0.50941 1.13231 0.85945 0.93560 0.91796 1.25300 1.10672 1.06908 0.44931 0.31244 0.31809 1.13231 0.85939 0.94096 0.90820 1.09809 1.20269 1.13344 0.29953 0.38618 0.33004 1.13233 0.85941 0.94808 0.89738 1.10681 1.20163 1.14385 0.32408 0.44036 0.39285 1.13254 0.85915 0.97633 0.85534 1.18333 1.04768 1.14352 0.35501 0.28660 0.39700 1.17432 0.81395 0.71844 0.64706 0.85368 0.86136 0.90676 0.02798 0.01535 0.20874 1.17447 0.81399 0.71138 0.77477 0.87833 0.77438 0.90781 0.13554 0.12829 0.23077 1.17432 0.81417 0.72349 0.63868 0.89066 0.84684 0.91274 0.14224 0.08270 0.21531 1.17431 0.81416 0.72388 0.61542 0.87696 0.85900 0.91737 0.13430 0.03586 0.20061 1.17430 0.81425 0.72245 0.63039 0.85857 0.89542 0.90193 0.06603 0.15743 0.17268 1.17430 0.81426 0.72331 0.62753 0.89275 0.86397 0.89665 0.13431 0.09502 0.17105 1.17438 0.81392 0.75330 0.40146 0.85690 0.82125 0.91180 -0.03555 0.06096 -0.40705 1.17429 0.81391 0.74495 0.56870 0.86047 0.84027 0.94534 0.18831 0.19632 0.19797 1.17436 0.81400 0.74655 0.58823 0.86390 0.82555 0.93154 0.18342 0.22075 0.17552 1.17431 0.81419 0.71890 0.81050 0.88699 0.91694 0.85412 0.16867 0.22220 0.16401 1.17440 0.81386 0.76450 0.35234 0.90612 0.87609 0.75782 0.09207 0.08627 -0.04224 1.17431 0.81406 0.74533 0.53930 0.88619 0.84533 0.90611 0.14787 0.19567 0.07733 1.17440 0.81393 0.76658 0.34305 0.79121 0.81112 0.94335 0.03977 0.12656 -0.02876 1.17470 0.81398 0.81011 0.21259 0.88428 0.78230 0.74927 0.08693 0.09552 0.10471 1.17438 0.81427 0.75090 0.69133 0.92857 0.73934 0.95605 0.17848 0.09461 0.18122 1.17435 0.81430 0.74828 0.68753 0.89338 0.93524 0.80429 0.17223 0.18606 0.12042 0.51487 0.26206 0.51223 0.21373 0.51418 0.26709 0.51380 0.27715 0.51321 0.27362 0.51181 0.27824 0.51320 0.29470 0.51436 0.28021 0.51309 0.29282 0.51438 0.28100 0.51390 0.21963 0.51628 0.25050 0.50445 0.22084 0.50609 0.22018 0.51594 0.24828 0.51433 0.26633 0.51129 0.23569 0.50920 0.23486 0.44713 0.13841 0.51184 0.26545 0.51100 0.26065 0.51329 0.24538 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 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O C C C C C 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 H H H H 0.191896 -0.353958 -0.290820 -0.446775 -0.236501 -0.227636 -0.529721 -0.441146 -0.351873 -0.393453 -0.393165 0.648616 -0.530530 -0.523822 -0.730820 0.218765 -0.331484 0.218793 0.285619 -0.509137 -0.536091 0.223068 0.274031 0.218723 0.209052 0.213165 0.209944 0.192098 0.205432 0.194091 0.204626 0.266462 0.233212 0.274703 0.273729 0.235776 0.219332 0.253022 0.255933 0.414461 0.222706 0.228355 0.241324 0.00000 6.53306108e-01 -5.16161466e-01 3.26283258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6605 -1.3120 0.8293 2.2730 -117.7763 -130.3252 -126.7796 13.3267 7.7103 -1.7637 7.1840 -5.3648 -1.8192 13.3267 7.7103 -1.7637 79.4221 19.1450 63.4651 18.7146 62.3913 29.4173 36.1819 25.7365 17.5633 7.9871 -4199.0268 -3350.8464 -1348.9700 -716.3440 105.3267 -827.5751 325.5210 -82.0462 269.4403 -1145.6530 -911.7428 -744.3027 115.0175 -22.3372 -233.5135 0 -1320.581857 7.05E-9 1.299E-5 5.3411599,-3.9886111,-1.3525488,9.9080591,5.7323938,-1.3112481 C01 [X(C16H22O4S1)] 0.6533061 -0.5161615 0.3262833 @ -0.000013475 0.000011193 -0.000041211 -0.000009156 0.000033803 -0.000010393 0.000027575 -0.000022672 0.000025896 -0.000033568 0.000006910 0.000023446 -0.000008268 -0.000012785 -0.000014204 0.000015478 -0.000014689 0.000005073 0.000023419 0.000027288 0.000010676 -0.000000786 0.000009399 -0.000000084 -0.000010822 -0.000005569 -0.000006736 0.000004501 0.000000106 0.000003888 -0.000000463 0.000005870 -0.000007356 -0.000001214 -0.000020482 -0.000023146 -0.000011577 -0.000007358 -0.000013450 0.000014941 0.000014414 0.000002811 -0.000000076 -0.000028611 0.000043299 0.000003415 0.000022608 0.000021480 0.000002125 0.000001529 -0.000007185 -0.000016221 -0.000006356 0.000005608 0.000019662 0.000001064 0.000009544 -0.000004053 -0.000037034 -0.000010906 -0.000013875 -0.000004171 0.000003746 0.000003080 -0.000013153 0.000010947 0.000006655 0.000002535 -0.000007753 -0.000000871 -0.000003981 -0.000010727 -0.000000518 -0.000000962 -0.000006510 0.000001293 -0.000003053 0.000008048 0.000003308 -0.000002414 0.000007465 0.000006236 -0.000003468 -0.000007992 0.000000141 0.000004452 -0.000008145 -0.000002125 0.000001938 0.000000104 0.000003194 0.000000966 -0.000002780 -0.000015677 0.000005328 -0.000008693 0.000009141 -0.000003795 -0.000006451 0.000006824 0.000001515 0.000007439 -0.000000106 0.000003935 0.000005705 0.000008955 -0.000008445 0.000000155 -0.000008336 0.000007431 -0.000000966 -0.000019728 0.000016403 -0.000010614 -0.000005144 0.000007377 0.000010096 0.000013332 0.000023075 0.000013629 0.000002705 -0.000000019 -0.000007253 0.000003440 -0.000011472 -0.000003212 -0.000003357 0.000001349 -0.000003287 288.2337999999998 AuxInfo=1/0/N:21,20,10,11,8,9,14,17,13,15,12,6,18,16,7,19,4,5,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.1/rA:43SOOOO1CCCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s12;s1;s2s13;s14;s3s16s17;s4s5s15;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000278121 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2337999999998 0 1 AuxInfo=1/0/N:21,20,10,11,8,9,14,17,13,15,12,6,18,16,7,19,4,5,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.1/rA:43SOOOO1CCCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s12;s1;s2s13;s14;s3s16s17;s4s5s15;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25508.inp" -scrdir="/scratch/" chk=000278121-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 000278121 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 32 16 16 16 16 12 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 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| 0.000325 0.000071 0.093302 0.026248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.8824829991 262 604 262 83 83 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2337999999998 AuxInfo=1/0/N:21,20,10,11,8,9,14,17,13,15,12,6,18,16,7,19,4,5,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.1/rA:43SOOOO1CCCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s12;s1;s2s13;s14;s3s16s17;s4s5s15;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.284260 0.000000 6.337986 2.952234 0.000000 3.602396 2.802404 5.236934 0.000000 3.497019 3.388580 4.554531 2.326044 0.000000 2.871424 4.881232 5.796361 4.354925 5.048047 0.000000 1.927214 5.047981 6.482668 3.619284 4.513806 1.559949 0.000000 4.278301 5.459998 6.574135 5.160824 6.300784 1.562911 2.545231 0.000000 2.838641 6.502847 8.005830 4.835181 5.850864 2.575967 1.543244 2.972280 0.000000 4.763559 6.833061 8.083243 6.082314 7.323270 2.583768 2.983781 1.544713 2.547841 0.000000 4.262948 6.936640 8.567368 5.571704 6.953103 3.020385 2.555466 2.545534 1.549273 1.545021 0.000000 3.251898 3.694155 4.274011 3.912922 4.289810 1.525843 2.568520 2.551870 3.938031 3.931711 4.431741 0.000000 3.708067 2.367864 3.715967 2.931206 3.685100 2.539985 3.045371 3.227273 4.506538 4.636970 4.919775 1.411678 0.000000 3.933084 4.234817 3.774821 4.925270 4.702658 2.576395 3.729105 3.582990 5.019141 4.914031 5.591620 1.411972 2.417668 0.000000 1.907807 4.776208 6.409441 2.404698 2.469239 4.170505 2.985037 5.373425 3.894097 5.932453 5.167084 4.222945 4.013731 5.060560 0.000000 4.583271 1.422807 2.430888 3.202225 3.431800 3.848063 4.332388 4.562257 5.840598 6.017831 6.321772 2.469062 1.407433 2.825437 4.596790 0.000000 4.836008 3.794365 2.491224 5.144331 4.593837 3.868242 4.867520 4.786744 6.271403 6.211274 6.860539 2.453055 2.789260 1.411969 5.614493 2.440951 0.000000 5.132301 2.551568 1.409165 4.429275 3.999497 4.388910 5.135045 5.212158 6.641263 6.704468 7.195920 2.865878 2.445786 2.464413 5.427619 1.426826 1.416301 0.000000 2.838442 3.438741 5.193112 1.393752 1.254151 4.386995 3.589260 5.535224 4.836439 6.420311 5.895583 3.929799 3.306151 4.689369 1.516458 3.494180 4.900504 4.387384 0.000000 6.226527 1.485215 2.790814 3.629195 3.552860 6.208987 6.317822 6.902704 7.797654 8.283638 8.346696 4.935796 3.727796 5.210640 5.502064 2.525632 4.449901 3.069101 4.013891 0.000000 7.154321 4.410147 1.464203 6.543791 5.534760 6.646487 7.459261 7.480772 8.950772 8.970912 9.566179 5.147817 4.900841 4.283533 7.422383 3.757978 2.872172 2.455131 6.308234 4.120863 0.000000 3.013554 5.761008 6.259679 5.246941 5.594411 1.110688 2.170472 2.172638 2.805807 2.810825 3.376848 2.151159 3.431297 2.642895 4.663213 4.601608 4.045879 4.865556 5.049015 7.004052 6.905875 0.000000 2.453921 4.401073 6.287533 2.772525 4.165168 2.196369 1.105705 2.848908 2.186202 3.424739 2.858961 2.791718 2.721241 4.118865 2.746745 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7.521933 8.458258 6.792216 7.761150 2.859908 3.394749 2.181550 2.825560 1.109735 2.179522 4.255823 5.216578 4.990138 6.340852 6.562483 6.362172 7.063527 6.939233 8.932396 9.201440 2.634795 4.099130 2.514221 3.096290 3.836918 2.653670 0.000000 5.828184 7.384116 8.701609 6.798529 8.215434 3.538619 3.988984 2.185297 3.512463 1.107193 2.192003 4.732194 5.305556 5.701295 6.880776 6.646577 6.931229 7.365419 7.290390 8.861849 9.611766 3.818247 4.255601 2.532410 2.503116 4.361878 3.840674 1.779834 0.000000 4.609984 6.561184 8.507867 5.150291 6.839611 3.430562 2.837312 2.824388 2.185267 2.179889 1.109613 4.626355 4.794747 5.925349 5.128136 6.154088 7.072476 7.195438 5.710490 7.976070 9.627988 4.063264 2.694333 3.835308 2.649322 2.513587 3.098480 3.092967 2.503592 0.000000 5.024319 8.026828 9.658477 6.531211 7.895277 4.024052 3.510402 3.510998 2.186216 2.194900 1.106926 5.485163 6.023133 6.581173 5.936675 7.424666 7.888889 8.279884 6.812269 9.428603 10.630824 4.198747 3.860325 4.362790 3.837955 2.533206 2.501426 2.505188 2.544688 1.780231 0.000000 3.799152 2.499421 4.566500 2.410513 3.855031 2.745802 2.840934 3.152264 4.170794 4.395681 4.447420 2.178388 1.092917 3.417710 3.800985 2.140226 3.881737 3.419664 3.173941 3.948382 5.853341 3.802410 2.161819 3.717596 2.566523 4.643283 4.955738 5.156587 4.985909 4.107665 5.541698 0.000000 4.162622 5.326760 4.658006 5.813527 5.476822 2.800207 4.034227 3.783736 5.101409 4.906916 5.690756 2.177384 3.418233 1.096002 5.591469 3.919981 2.171339 3.448371 5.453547 6.274332 4.914720 2.412267 4.661530 3.513843 4.440757 6.003113 4.943615 4.737021 5.721055 6.210258 6.576119 4.336792 0.000000 2.422014 5.572476 6.967105 3.278333 2.698626 5.063401 3.894098 6.350466 4.642889 6.840227 6.024648 5.099325 4.971469 5.758325 1.100742 5.412663 6.235364 6.091527 2.157156 6.093746 7.863662 5.399663 3.800368 7.199600 6.391193 4.247260 4.978086 7.146932 7.825781 6.062728 6.698816 4.854552 6.199142 0.000000 2.492501 5.156322 7.147791 2.486676 3.325481 4.385735 2.986880 5.345283 3.593244 5.712705 4.729244 4.677729 4.383877 5.715901 1.099784 5.121162 6.369907 6.130176 2.175980 5.989389 8.260207 4.982257 2.536070 6.325987 5.195499 3.086204 4.273576 6.230272 6.579417 4.540265 5.419097 3.903616 6.256787 1.809350 0.000000 5.610497 4.709680 2.748845 6.152042 5.338693 4.740289 5.793941 5.648860 7.139519 7.023737 7.755173 3.435594 3.883017 2.166020 6.477519 3.436568 1.094021 2.176490 5.792678 5.149981 2.529512 4.724745 6.076954 5.307398 5.941219 7.913558 7.167578 7.050841 7.736137 8.046456 8.746154 4.975501 2.482080 6.991051 7.302558 0.000000 6.746444 2.053379 3.868213 3.677208 3.953540 6.839599 6.776012 7.438716 8.180902 8.743175 8.675885 5.696202 4.384987 6.144514 5.761309 3.373438 5.490950 4.120970 4.272507 1.101742 5.175400 7.715830 6.015294 7.775602 6.790135 8.343845 8.938916 9.480029 9.268877 8.182073 9.730324 4.349189 7.221107 6.342578 6.097086 6.234156 0.000000 7.023880 2.135520 2.340440 4.653435 4.483787 6.724311 7.045547 7.333184 8.545590 8.788749 9.016330 5.341449 4.221503 5.411422 6.478743 2.882737 4.443817 3.037896 5.015910 1.098460 3.552713 7.470216 6.489879 7.424273 6.821646 8.915131 9.166436 9.406175 9.311590 8.675276 10.115138 4.585296 6.452749 7.073349 7.002647 4.989163 1.812892 0.000000 5.851873 2.130686 2.803510 3.601657 2.841437 6.266122 6.277760 7.180036 7.774845 8.524733 8.514309 4.999165 3.961640 5.143233 5.085252 2.794483 4.352756 3.099343 3.597879 1.103329 3.950419 6.953951 5.759493 7.473077 6.781834 7.997093 8.351305 9.084664 9.213569 8.239601 9.578291 4.296620 6.140638 5.512826 5.722549 4.966451 1.812329 1.809595 0.000000 4.278811 1.850412 4.468336 1.015824 2.449840 4.624403 4.205188 5.349594 5.535524 6.454333 6.149445 3.879991 2.662898 4.769719 3.280894 2.548750 4.748647 3.813853 1.992566 2.664288 5.841970 5.549301 3.382356 5.965305 4.785402 5.623406 6.334950 7.186067 7.105062 5.705142 7.167568 2.278628 5.762771 4.098773 3.489705 5.743212 2.731947 3.674467 2.805616 0.000000 7.548133 4.961143 2.132486 7.163438 6.350527 6.657668 7.666844 7.344863 9.100491 8.832600 9.593969 5.200809 5.125996 4.209930 8.027408 4.143394 2.858828 2.791605 7.002387 4.895517 1.107408 6.844289 7.708121 6.925865 7.382003 9.829086 9.276282 9.006201 9.403134 9.706413 10.640629 6.119465 4.713628 8.539220 8.828822 2.312819 5.945321 4.267654 4.876112 6.475527 0.000000 6.773877 4.850441 2.132649 6.592462 5.256356 6.597798 7.332941 7.614362 8.799619 9.037396 9.565363 5.169392 5.105764 4.184457 7.122222 4.088975 2.855203 2.764055 6.124873 4.574070 1.107097 6.727966 7.409285 7.412109 7.712448 9.394114 8.926234 9.173875 9.774686 9.719179 10.598257 6.099834 4.675856 7.437592 8.050167 2.341834 5.641688 4.212006 4.149333 6.016271 1.810818 0.000000 8.052799 4.845371 2.046817 7.115803 6.062476 7.651418 8.396443 8.455121 9.910189 9.962291 10.521744 6.137172 5.738853 5.354389 8.141615 4.476293 3.945729 3.331750 6.923067 4.241764 1.100140 7.963543 8.278004 8.207802 8.351049 10.490871 10.183637 10.240136 10.576491 10.519125 11.599715 6.612801 6.012911 8.539725 8.970757 3.623202 5.194224 3.500247 4.088271 6.338642 1.804142 1.805560 0.000000 C16H22O4S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2337999999998 AuxInfo=1/0/N:21,20,10,11,8,9,14,17,13,15,12,6,18,16,7,19,4,5,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.1/rA:43SOOOO1CCCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s12;s1;s2s13;s14;s3s16s17;s4s5s15;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226510 0.2029024 0.1685832 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= 15225 NPrTT= 75972 LenC2= 13558 LenP2D= 42365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.51D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1320.16706243354 -1320.15246064730 0.014601786241 -1320.45141145929 -0.298950811995 -1320.17005909263 0.281352366662 -1320.55384882972 -0.383789737087 -1320.57671396123 -0.022865131507 -1320.58098177741 -0.004267816189 -1320.58126628106 -0.000284503642 -1320.58128108416 -0.000014803106 -1320.58179496512 -0.000513880961 -1320.58179691662 -0.000001951495 -1320.58179620710 0.000000709522 -1320.58179832116 -0.000002114063 -1320.58179848921 -0.000000168047 -1320.58179849901 -0.000000009802 -1320.58179849984 -0.000000000831 -1320.58179849995 -0.000000000106 -1320.58179849986 0.000000000081 -1320.58179850 18 1.314939304731e+03 -6.989514283284e+03 2.409110697054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.81D+02 7.99D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.70D+02 2.73D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.25D-01 6.05D-02. 129 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.91D-04 9.02D-04. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.45D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.659 -11.551 183.680 5.237 12.483 165.064 421.929 -35.524 308.275 10.422 53.768 344.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6715.800S 2018-03-25T20:49:41.000+02:00 -88.07292 -18.80009 -18.79555 -18.78810 -18.75173 -10.02666 -9.96631 -9.96437 -9.95448 -9.93852 -9.93363 -9.92979 -9.91085 -9.90578 -9.90544 -9.89858 -9.89641 -9.89503 -9.89403 -9.89342 -9.89240 -7.67315 -5.69700 -5.69193 -5.68173 -0.99740 -0.97442 -0.95710 -0.91726 -0.78307 -0.75982 -0.71857 -0.70207 -0.68558 -0.67410 -0.66655 -0.63666 -0.61628 -0.60216 -0.55868 -0.55137 -0.54604 -0.52212 -0.51499 -0.49772 -0.48259 -0.44977 -0.44270 -0.43648 -0.42505 -0.41821 -0.40728 -0.40414 -0.40096 -0.39665 -0.39505 -0.39131 -0.38441 -0.37993 -0.37410 -0.36659 -0.35583 -0.35450 -0.33502 -0.33279 -0.32685 -0.32498 -0.31420 -0.31113 -0.30105 -0.29927 -0.28666 -0.28532 -0.27714 -0.27134 -0.26906 -0.26263 -0.25752 -0.24970 -0.22176 -0.20625 -0.18523 -0.17820 -0.05757 -0.03319 -0.02113 0.01267 0.02130 0.03149 0.05051 0.08280 0.08590 0.08767 0.09614 0.10285 0.10382 0.11024 0.11094 0.11924 0.12800 0.13594 0.14024 0.14256 0.14820 0.15692 0.16097 0.16390 0.16695 0.16835 0.17086 0.17410 0.17877 0.18230 0.18814 0.19125 0.19463 0.19804 0.20608 0.20978 0.21159 0.21788 0.21872 0.22825 0.23676 0.24217 0.24774 0.24997 0.26541 0.27207 0.27944 0.28521 0.29143 0.29381 0.29754 0.30247 0.30783 0.31114 0.31659 0.32731 0.32854 0.33713 0.35027 0.35742 0.35973 0.36073 0.36970 0.37645 0.38675 0.38906 0.40086 0.40469 0.40856 0.41070 0.42317 0.42951 0.43757 0.44137 0.44842 0.45612 0.46792 0.48301 0.48756 0.49817 0.50658 0.51316 0.52145 0.53139 0.53501 0.56350 0.56722 0.57762 0.60146 0.60508 0.61893 0.63263 0.64349 0.66645 0.68108 0.68479 0.69791 0.72121 0.73001 0.73790 0.74832 0.76763 0.77453 0.79766 0.81824 0.82227 0.83121 0.84132 0.84979 0.87214 0.88843 0.89583 0.92814 0.93204 0.93890 0.94628 0.96468 0.96773 0.98396 0.99970 1.01243 1.03801 1.04357 1.05017 1.06162 1.08398 1.08910 1.10059 1.11525 1.11722 1.12115 1.12621 1.13122 1.14269 1.15214 1.17050 1.17538 1.18478 1.19539 1.20517 1.22044 1.24463 1.29228 1.31461 1.33422 1.40271 1.40692 1.43726 1.45559 1.51324 1.66911 1.69427 1.77465 1.80227 5.16484 5.21657 5.28936 7.47989 22.31776 22.38856 22.49876 22.51345 22.52879 22.56747 22.58559 22.60170 22.60491 22.64090 22.67039 22.67613 22.68941 22.71811 22.74556 22.80386 41.50496 41.54268 41.55349 41.56292 191.72260 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 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O C C C C C 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 H H H H 0.191948 -0.353981 -0.290776 -0.446746 -0.236499 -0.227356 -0.530071 -0.441028 -0.351759 -0.393401 -0.393214 0.648815 -0.530529 -0.523887 -0.730844 0.218796 -0.331358 0.218568 0.285578 -0.509097 -0.536094 0.222996 0.274091 0.218667 0.208972 0.213147 0.209902 0.192068 0.205425 0.194080 0.204635 0.266365 0.233240 0.274716 0.273748 0.235798 0.219322 0.253008 0.255914 0.414444 0.222699 0.228353 0.241342 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 16 17 18 19 20 21 S O O O O C C C C C C C C C C C C C C C C 0.191948 -0.353981 -0.290776 -0.032302 -0.236499 -0.004359 -0.255980 -0.013389 0.071290 0.004092 0.005502 0.648815 -0.264163 -0.290647 -0.182380 0.218796 -0.095560 0.218568 0.285578 0.219148 0.156300 0.00000 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