Gaussian 09 GINC-KIMIK2024 CBGUSER 000251204 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6695.inp" -scrdir="/scratch/" chk=000251204.chk nprocshared=4 mem=7GB #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 000251204 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 4 6 4 7 14 15 8 9 6 7 16 17 18 19 20 21 10 11 22 23 24 12 25 13 26 14 27 14 28 29 30 31 1.4394 1.4434 1.4401 1.4433 1.3763 1.448 1.5157 1.5222 1.5288 1.5288 1.1034 1.1097 1.1045 1.104 1.104 1.1045 1.4065 1.398 1.1007 1.1009 1.0945 1.3886 1.0935 1.3984 1.0934 1.4119 1.087 1.4004 1.0836 1.0937 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 1 1 1 2 2 8 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 4 4 10 4 4 4 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 3 3 3 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 15 2 8 9 8 9 9 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 116.0336 116.0381 117.9811 109.2778 111.613 104.7139 111.5238 104.7067 114.5388 108.7764 111.2878 109.3993 111.2932 109.4101 106.6328 109.9302 101.9877 108.9107 112.8317 112.3422 110.298 109.9974 108.8785 101.9896 112.3093 112.8141 110.3153 119.854 120.1528 119.9364 110.3144 110.2823 112.3538 107.0643 108.37 108.2821 120.5279 119.1423 120.3298 120.7886 119.3438 119.8676 118.5401 121.9098 119.5494 118.2823 119.9749 121.7421 112.5403 125.5418 121.9179 110.3367 110.3299 101.7681 111.9742 110.9783 111.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 15 15 14 14 14 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 4 4 11 11 4 4 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 4 4 4 7 7 7 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 8 9 5 18 19 1 8 9 5 20 21 12 13 29 30 31 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 3 13 3 13 3 12 3 12 53.4141 -70.4101 165.1248 -55.7609 -175.6905 67.7189 -53.3017 70.5751 -165.0171 55.5693 -67.8918 175.5102 -179.2335 0.7812 61.7909 -62.4655 179.6453 -30.0698 152.6711 -152.6167 30.1241 88.6943 -88.5648 -117.8312 0.2291 121.1316 -2.881 115.1793 -123.9182 119.5854 -122.3543 -1.4518 53.579 166.681 -67.8702 176.5425 -70.3555 55.0933 -65.8834 47.2186 172.6674 -53.5135 67.9195 -166.649 -176.4738 -55.0407 70.3907 65.9422 -172.6248 -47.1934 -178.2084 1.7642 -0.9432 179.0294 178.1947 -1.8146 0.9378 -179.0715 0.4159 -179.8924 -179.5564 0.1354 -0.4043 179.8892 179.6051 -0.1014 -179.8646 0.1213 0.4362 -179.5779 179.8553 -0.1286 -0.4436 179.5725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6942 LenP2D= 23442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00617 0.00768 0.01054 0.01237 0.01492 0.01990 0.01996 0.02008 0.02048 0.02090 0.02095 0.02114 0.02144 0.02200 0.02248 0.03525 0.03853 0.04891 0.05411 0.05812 0.05852 0.05874 0.06365 0.06902 0.07636 0.08013 0.08350 0.09889 0.10595 0.10618 0.11398 0.11605 0.12113 0.12582 0.13939 0.15314 0.15839 0.15981 0.16001 0.16005 0.16010 0.16026 0.16059 0.16140 0.16617 0.18118 0.18359 0.21585 0.22129 0.22764 0.23880 0.25072 0.25625 0.26446 0.28340 0.28909 0.29272 0.31708 0.32451 0.32965 0.33194 0.33262 0.33290 0.33324 0.33497 0.33605 0.33639 0.33921 0.34367 0.34394 0.34409 0.34434 0.34644 0.35180 0.35703 0.37091 0.37866 0.39194 0.39862 0.41426 0.41907 0.44560 0.45327 0.45714 0.48427 0.49852 RFO step: Lambda=-4.97411059D-07. 1 2 3 0.00226276 0.00000238 0.00000000 0.00000206 0.00000144 0.00000144 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 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 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 2.78953 2.79898 2.79256 2.79859 2.65305 2.76730 2.90924 2.89119 2.90721 2.90753 2.09330 2.08793 2.08218 2.09859 2.09882 2.08235 2.68265 2.67045 2.08298 2.08249 2.08301 2.65666 2.07059 2.67098 2.07104 2.67995 2.06812 2.67794 2.06778 2.09305 2.09323 2.07847 1.97392 1.97418 2.05109 1.93935 1.94098 1.83672 1.94026 1.83725 1.96450 1.89594 1.92332 1.91419 1.92259 1.91479 1.89307 1.92261 1.82617 1.91984 1.96029 1.92769 1.90470 1.92483 1.92075 1.82603 1.92506 1.95983 1.90498 2.10405 2.10665 2.06929 1.91880 1.90415 1.91884 1.90970 1.90310 1.90920 2.11063 2.07605 2.09650 2.11701 2.07369 2.09248 2.09263 2.12097 2.06957 2.08325 2.08467 2.11526 2.01300 2.17670 2.09348 1.94360 1.94394 1.83507 1.91151 1.91432 1.91400 0.95247 -1.21890 2.93233 -0.98979 -3.10030 1.13918 -0.94889 1.22288 -2.92841 0.98337 -1.14437 3.09442 -3.12912 0.01047 1.06404 -1.07533 3.13604 -0.52873 2.69996 -2.69958 0.52910 1.52734 -1.52716 -3.11959 -1.02535 1.06831 -1.06923 1.02502 3.11868 1.04692 3.14116 -1.04836 0.98738 3.01550 -1.13695 3.09508 -1.15999 0.97075 -1.10528 0.92284 3.05358 -0.98508 1.14012 -3.01417 -3.09323 -0.96804 1.16087 1.10720 -3.05079 -0.92188 -3.06901 0.07358 -0.01267 3.12992 3.06916 -0.07155 0.01295 -3.12776 0.00561 -3.13958 -3.13699 0.00101 -0.00613 3.13999 3.13457 -0.00250 3.14115 0.00146 0.00305 -3.13664 -3.14072 -0.00123 -0.00374 3.13576 0.00010 -0.00005 -0.00016 -0.00009 0.00006 0.00000 -0.00009 0.00002 0.00002 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00009 -0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00018 -0.00019 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00006 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00021 0.00024 0.00007 0.00011 0.00000 0.00000 -0.00014 -0.00003 -0.00008 -0.00003 0.00002 -0.00007 0.00001 -0.00008 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00004 -0.00012 0.00000 -0.00005 -0.00005 0.00000 0.00017 -0.00009 -0.00013 -0.00009 0.00047 0.00009 -0.00014 -0.00034 -0.00003 -0.00004 0.00009 -0.00013 0.00005 -0.00006 0.00007 0.00001 0.00000 -0.00004 0.00017 -0.00013 0.00000 -0.00004 -0.00001 -0.00022 0.00008 0.00013 0.00004 0.00015 -0.00017 0.00001 0.00002 -0.00008 -0.00005 0.00003 0.00005 0.00004 -0.00007 0.00002 0.00005 0.00007 -0.00002 -0.00004 0.00003 -0.00006 0.00002 -0.00006 0.00007 -0.00001 0.00014 -0.00017 0.00003 0.00000 -0.00003 0.00019 -0.00012 -0.00003 0.00000 -0.00030 -0.00039 -0.00067 0.00033 0.00012 0.00014 -0.00004 0.00039 0.00006 0.00043 0.00036 0.00044 0.00013 0.00007 0.00010 0.00028 0.00018 -0.00239 -0.00231 -0.00251 -0.00243 -0.00197 -0.00189 0.00179 0.00178 0.00175 0.00158 0.00157 0.00155 0.00117 0.00116 0.00114 -0.00008 0.00003 0.00006 0.00003 0.00014 0.00016 0.00009 0.00019 0.00022 -0.00036 -0.00035 -0.00014 -0.00049 -0.00048 -0.00027 -0.00057 -0.00056 -0.00035 0.00009 -0.00006 0.00001 -0.00015 -0.00006 -0.00035 0.00001 -0.00028 0.00004 -0.00010 0.00020 0.00006 -0.00007 -0.00005 0.00022 0.00025 -0.00016 -0.00010 -0.00003 0.00003 0.00018 0.00012 0.00016 0.00009 -0.00005 -0.00042 -0.00049 -0.00036 0.00017 0.00000 -0.00023 0.00012 0.00027 0.00019 -0.00013 0.00006 0.00002 0.00011 0.00008 -0.00001 0.00003 -0.00005 -0.00004 0.00000 0.00005 0.00021 -0.00006 0.00013 0.00002 -0.00012 -0.00002 0.00005 -0.00009 -0.00002 -0.00003 -0.00001 0.00000 0.00021 0.00017 -0.00035 -0.00016 0.00010 0.00014 0.00030 -0.00002 -0.00037 -0.00009 0.00018 0.00017 0.00006 0.00005 0.00023 0.00003 0.00031 -0.00008 -0.00034 -0.00011 -0.00029 0.00018 0.00013 -0.00005 0.00012 -0.00007 0.00027 -0.00034 0.00008 0.00003 0.00015 0.00006 -0.00004 -0.00007 -0.00013 -0.00001 0.00012 -0.00011 -0.00004 0.00000 0.00005 -0.00012 -0.00007 0.00019 -0.00008 -0.00007 0.00014 -0.00028 0.00011 0.00017 -0.00001 0.00009 -0.00033 0.00022 0.00004 -0.00004 0.00007 0.00026 0.00031 0.00002 -0.00002 -0.00006 -0.00070 -0.00106 -0.00081 0.00088 0.00102 0.00095 -0.00019 -0.00006 -0.00044 -0.00079 -0.00059 -0.00050 -0.00074 -0.00003 -0.00026 -0.00050 -0.00073 -0.00063 -0.00057 -0.00060 -0.00085 -0.00079 -0.00082 -0.00049 -0.00043 -0.00046 -0.00007 0.00006 -0.00038 -0.00015 -0.00002 -0.00046 -0.00003 0.00010 -0.00034 -0.00011 -0.00012 -0.00016 0.00013 0.00012 0.00007 -0.00008 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-0.00036 0.00035 0.00010 0.00009 -0.00074 -0.00066 -0.00074 0.00131 0.00138 0.00139 -0.00005 0.00001 -0.00034 -0.00051 -0.00041 -0.00289 -0.00304 -0.00254 -0.00270 -0.00247 -0.00262 0.00116 0.00121 0.00115 0.00073 0.00078 0.00072 0.00068 0.00073 0.00067 -0.00015 0.00009 -0.00032 -0.00012 0.00011 -0.00030 0.00006 0.00030 -0.00012 -0.00047 -0.00047 -0.00030 -0.00036 -0.00036 -0.00020 -0.00065 -0.00064 -0.00048 0.00010 -0.00058 0.00022 -0.00046 0.00011 -0.00069 -0.00006 -0.00086 -0.00014 -0.00022 0.00055 0.00046 -0.00018 -0.00042 0.00064 0.00039 -0.00004 -0.00010 0.00004 -0.00002 0.00019 0.00025 0.00044 0.00050 2.78969 2.79880 2.79215 2.79833 2.65322 2.76730 2.90887 2.89128 2.90740 2.90769 2.09318 2.08793 2.08221 2.09861 2.09887 2.08234 2.68261 2.67039 2.08293 2.08246 2.08301 2.65687 2.07052 2.67105 2.07105 2.67983 2.06806 2.67788 2.06769 2.09298 2.09316 2.07846 1.97409 1.97430 2.05113 1.93891 1.94128 1.83692 1.94026 1.83722 1.96445 1.89553 1.92333 1.91424 1.92281 1.91480 1.89319 1.92286 1.82619 1.92011 1.96038 1.92721 1.90459 1.92449 1.92092 1.82594 1.92510 1.96009 1.90495 2.10448 2.10614 2.06938 1.91885 1.90421 1.91885 1.90969 1.90307 1.90912 2.11055 2.07619 2.09645 2.11704 2.07367 2.09248 2.09254 2.12085 2.06979 2.08311 2.08467 2.11540 2.01286 2.17665 2.09368 1.94359 1.94400 1.83494 1.91161 1.91433 1.91397 0.95225 -1.21902 2.93196 -0.98944 -3.10020 1.13927 -0.94963 1.22222 -2.92915 0.98469 -1.14299 3.09581 -3.12917 0.01047 1.06369 -1.07584 3.13563 -0.53162 2.69691 -2.70212 0.52640 1.52488 -1.52978 -3.11844 -1.02414 1.06946 -1.06850 1.02580 3.11940 1.04759 -3.14129 -1.04769 0.98723 3.01559 -1.13727 3.09495 -1.15987 0.97045 -1.10523 0.92314 3.05346 -0.98555 1.13965 -3.01447 -3.09360 -0.96839 1.16067 1.10655 -3.05143 -0.92236 -3.06891 0.07299 -0.01245 3.12945 3.06927 -0.07224 0.01290 -3.12862 0.00547 -3.13980 -3.13644 0.00147 -0.00631 3.13957 3.13520 -0.00211 3.14111 0.00137 0.00309 -3.13665 -3.14053 -0.00097 -0.00330 3.13626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000036 0.008381 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.021288e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 4 6 4 7 14 15 8 9 6 7 16 17 18 19 20 21 10 11 22 23 24 12 25 13 26 14 27 14 28 29 30 31 1.4762 1.4812 1.4778 1.4809 1.4039 1.4644 1.5395 1.53 1.5384 1.5386 1.1077 1.1049 1.1018 1.1105 1.1106 1.1019 1.4196 1.4131 1.1023 1.102 1.1023 1.4058 1.0957 1.4134 1.0959 1.4182 1.0944 1.4171 1.0942 1.1076 1.1077 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 4 14 1 1 1 2 2 8 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 4 4 10 4 4 4 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 3 3 3 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 15 2 8 9 8 9 9 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 113.097 113.1124 117.5187 111.1168 111.2098 105.2364 111.1687 105.2669 112.5574 108.6292 110.1982 109.6748 110.1561 109.7094 108.4652 110.1577 104.6318 109.999 112.3163 110.4483 109.1313 110.2844 110.0511 104.6239 110.298 112.2901 109.1474 120.553 120.702 118.5618 109.9391 109.0998 109.9412 109.4176 109.0394 109.3891 120.9303 118.9488 120.1208 121.2959 118.8139 119.8902 119.8991 121.5229 118.5777 119.3612 119.4429 121.1953 115.3365 124.7159 119.9475 111.36 111.3797 105.142 109.5214 109.6823 109.6644 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 15 15 14 14 14 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 4 4 11 11 4 4 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 4 4 4 7 7 7 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 8 9 5 18 19 1 8 9 5 20 21 12 13 29 30 31 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 3 13 3 13 3 12 3 54.5725 -69.8376 168.01 -56.7109 -177.6343 65.2704 -54.3673 70.0661 -167.7855 56.3432 -65.5677 177.2974 -179.2852 0.5998 60.9647 -61.612 179.6819 -30.2938 154.6961 -154.6746 30.3152 87.5103 -87.4998 -178.7396 -58.7482 61.2097 -61.2621 58.7293 178.6871 59.9839 -180.0247 -60.0668 56.5726 172.7754 -65.1422 177.3349 -66.4623 55.62 -63.328 52.8749 174.9572 -56.441 65.3238 -172.699 -177.2292 -55.4644 66.5127 63.438 -174.7972 -52.82 -175.8412 4.2157 -0.7259 179.331 175.8499 -4.0995 0.7421 -179.2072 0.3215 -179.8848 -179.7361 0.0577 -0.3514 179.908 179.5975 -0.1432 179.9746 0.0838 0.1748 -179.716 -179.9502 -0.0703 -0.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348345 0.000000 6.317234 6.375746 0.000000 1.439422 1.440142 5.662394 0.000000 2.434150 2.435087 7.208521 2.896101 0.000000 1.443388 2.814712 6.495927 2.445210 1.528826 0.000000 2.814070 1.443323 6.558191 2.445825 1.528815 2.485804 0.000000 2.444716 2.444010 4.147964 1.515732 3.687135 3.060323 3.060988 0.000000 2.345641 2.346087 6.419217 1.522189 4.130106 3.686449 3.686560 2.555569 0.000000 2.827422 3.703523 3.602818 2.529463 4.381176 3.325036 4.138053 1.406508 3.382297 0.000000 3.698487 2.827888 3.704842 2.526002 4.380533 4.132853 3.328207 1.398015 3.379083 2.428013 0.000000 4.194932 4.836130 2.318955 3.810238 5.494145 4.504495 5.141731 2.427027 4.605426 1.388558 2.809613 0.000000 4.841442 4.205085 2.469014 3.817736 5.502372 5.145373 4.516457 2.431346 4.612385 2.815851 1.398417 2.458672 0.000000 5.015522 5.015433 1.376338 4.293011 5.959781 5.276017 5.277861 2.777732 5.093161 2.407253 2.402558 1.411890 1.400353 0.000000 7.392546 7.056486 1.448032 6.564112 8.048454 7.545481 7.198940 5.073272 7.291237 4.823391 4.268706 3.662607 2.873174 2.421000 0.000000 3.398064 3.398738 7.557070 3.902454 1.103415 2.186258 2.186315 4.462447 5.209219 5.033154 5.032942 5.993890 6.001524 6.408025 8.350161 0.000000 2.735992 2.737781 8.180088 3.305327 1.109734 2.166994 2.167124 4.412149 4.218613 5.157328 5.157304 6.374249 6.383453 6.890129 9.029202 1.774831 0.000000 1.991369 3.762018 7.288127 3.307259 2.206282 1.104506 3.463963 3.998181 4.307528 4.024952 5.169274 5.190922 6.139570 6.126679 8.424922 2.636241 2.468753 0.000000 2.082080 3.274176 5.633501 2.767401 2.199844 1.103994 2.825013 2.790880 4.154001 2.775344 3.780462 3.737520 4.550208 4.509233 6.708499 2.533070 3.102811 1.812386 0.000000 3.274674 2.081586 5.712550 2.768774 2.199397 2.824943 1.103956 2.792588 4.154939 3.787829 2.779917 4.549916 3.749852 4.512334 6.278589 2.532307 3.102558 3.883163 2.720142 0.000000 3.760700 1.991315 7.385050 3.307820 2.206028 3.463749 1.104470 3.999077 4.307349 5.175399 4.031163 6.137587 5.205515 6.129691 7.878577 2.636271 2.468485 4.335983 3.883295 1.812515 0.000000 3.081890 2.299198 7.133219 2.166065 4.356450 4.279171 3.721406 3.285142 1.100664 4.330632 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85936 0.94161 0.90124 1.25831 1.18113 1.00401 0.42426 0.38857 0.16775 1.13232 0.85936 0.94149 0.90158 1.28799 1.06264 1.09270 0.44735 0.23055 0.30358 1.13228 0.85938 0.94355 0.89108 1.01000 1.16002 1.28140 0.18923 0.33515 0.45667 1.17453 0.81371 0.76145 0.44660 0.86251 0.72858 0.88180 0.03233 0.02061 0.02218 1.17424 0.81426 0.72647 0.60019 0.90260 0.87163 0.91168 0.15143 0.06404 0.17364 1.17437 0.81416 0.74527 0.60690 0.95528 0.90642 0.74242 0.17820 0.13576 0.08094 1.17437 0.81416 0.74529 0.60630 0.94973 0.89034 0.76397 0.16357 0.14639 0.08394 1.17430 0.81391 0.75067 0.40353 0.89591 0.90629 0.82474 -0.09192 -0.16078 0.15524 1.17419 0.81419 0.72828 0.70311 0.93629 0.93761 0.86656 0.23056 0.24455 0.15154 1.17436 0.81400 0.75119 0.54237 0.92727 0.91535 0.78724 0.05050 0.17914 0.20892 1.17435 0.81396 0.74861 0.56629 0.91723 0.91666 0.79544 0.04650 0.18090 0.22060 1.17432 0.81407 0.74900 0.54356 0.92441 0.90079 0.81734 0.06879 0.14430 0.23488 1.17427 0.81410 0.74443 0.51967 0.92620 0.90548 0.83024 0.07393 0.14746 0.23979 1.17444 0.81400 0.77951 0.29794 0.77224 0.94616 0.82928 -0.03641 -0.05303 0.14864 1.17432 0.81428 0.75151 0.68004 0.86220 0.82409 0.96637 0.16399 0.11708 0.18630 0.51088 0.28520 0.50911 0.26844 0.51666 0.25857 0.51643 0.27662 0.51654 0.27797 0.51677 0.25922 0.50649 0.24539 0.50641 0.24417 0.51410 0.25925 0.51401 0.21773 0.51392 0.22155 0.51466 0.22786 0.51984 0.23342 0.51696 0.25958 0.51725 0.26071 0.51423 0.24127 -1.5210 -2.1304 -1.4044 2.9706 -80.5322 -85.9411 -88.4180 4.8959 -6.5195 0.3544 4.4316 -0.9773 -3.4542 4.8959 -6.5195 0.3544 -62.6201 5.9690 -0.7791 -9.6065 -35.4439 -13.4003 8.2052 6.6388 -5.0150 4.8260 -3172.3587 -623.1924 -623.0197 93.8753 -72.6052 -38.3179 -22.3751 -31.3443 -5.1193 -671.0338 -682.7802 -207.4520 8.3586 -10.7278 4.0984 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436104 0.000000 6.465673 6.511251 0.000000 1.476157 1.477758 5.779802 0.000000 2.476097 2.477978 7.348082 2.913228 0.000000 1.481157 2.878388 6.623921 2.467445 1.538427 0.000000 2.877292 1.480948 6.673604 2.468824 1.538600 2.499260 0.000000 2.488663 2.489361 4.243096 1.539502 3.699026 3.066260 3.069405 0.000000 2.388900 2.390644 6.461594 1.529952 4.190870 3.744055 3.744946 2.553017 0.000000 2.880295 3.774883 3.685812 2.570450 4.419637 3.354292 4.169112 1.419595 3.384086 0.000000 3.769085 2.880031 3.762793 2.566823 4.418569 4.161851 3.358357 1.413143 3.381353 2.435256 0.000000 4.270640 4.921938 2.384591 3.867206 5.562589 4.561963 5.195065 2.458298 4.604217 1.405843 2.818087 0.000000 4.926677 4.277751 2.499063 3.873595 5.569203 5.196490 4.572812 2.463701 4.610503 2.826388 1.413419 2.454770 0.000000 5.125103 5.126472 1.403933 4.379857 6.059880 5.359444 5.364637 2.842460 5.112662 2.444428 2.443381 1.418168 1.417107 0.000000 7.525565 7.155370 1.464391 6.656376 8.166362 7.656282 7.287241 5.147702 7.306822 4.895559 4.303070 3.725689 2.890720 2.452607 0.000000 3.437034 3.437963 7.681190 3.916538 1.107727 2.184170 2.183784 4.459232 5.266545 5.054299 5.053313 6.045942 6.051754 6.490517 8.456055 0.000000 2.752718 2.756483 8.306586 3.305155 1.104886 2.175340 2.175935 4.415088 4.278859 5.186918 5.186970 6.431346 6.439127 6.978114 9.132008 1.795307 0.000000 2.057278 3.854623 7.394637 3.367778 2.206388 1.101844 3.479608 4.018380 4.433162 4.056865 5.202010 5.236782 6.180020 6.191677 8.516195 2.597239 2.502929 0.000000 2.133585 3.305491 5.747123 2.775063 2.189467 1.110524 2.789123 2.768424 4.184780 2.797006 3.765267 3.790338 4.563865 4.570705 6.800192 2.504533 3.099115 1.802601 0.000000 3.307311 2.134155 5.809392 2.779430 2.187791 2.788575 1.110647 2.775542 4.189012 3.777114 2.804863 4.567485 3.803779 4.579786 6.363476 2.500796 3.098234 3.828537 2.618489 0.000000 3.852366 2.057059 7.472938 3.369163 2.206285 3.479393 1.101934 4.022743 4.433813 5.210731 4.065328 6.180848 5.251114 6.200203 7.932369 2.596780 2.502953 4.358395 3.829766 1.802955 0.000000 3.363719 2.636744 6.338452 2.169320 4.854419 4.596758 4.081247 2.802353 1.102266 3.799764 3.170169 4.812805 4.337168 5.037880 7.000094 5.897833 4.989026 5.396905 4.922893 4.425095 4.617302 0.000000 2.601057 2.602383 7.536903 2.158366 4.182650 3.922094 3.921495 3.496081 1.102004 4.330411 4.327993 5.621182 5.627589 6.173227 8.376698 5.290356 3.981057 4.461843 4.608995 4.611320 4.459957 1.799183 0.000000 2.634836 3.365523 6.305158 2.169358 4.853189 4.079113 4.597701 2.803050 1.102282 3.171564 3.796591 4.331493 4.819059 5.038058 7.281676 5.896802 4.986822 4.614362 4.420057 4.927965 5.397548 1.795197 1.798880 0.000000 2.523325 4.114034 4.557073 2.758308 4.398958 3.070197 4.502796 2.172927 3.447641 1.095711 3.425404 2.173246 3.922071 3.439417 5.861319 5.053082 5.051017 3.509623 2.660944 4.297313 5.589158 4.119561 4.238527 3.032691 0.000000 4.107217 2.520417 4.667478 2.752674 4.398624 4.496462 3.073445 2.165860 3.442323 3.425754 1.095949 3.913991 2.177785 3.438178 4.967306 5.053148 5.052438 5.582346 4.286993 2.666843 3.518415 3.028235 4.233742 4.114239 4.325521 0.000000 4.926712 5.900715 2.561036 4.755208 6.312974 5.161631 6.123867 3.457866 5.422921 2.186996 3.912279 1.094403 3.436469 2.166510 4.022197 6.731404 7.176248 5.664640 4.344342 5.502286 7.143779 5.712224 6.407693 4.986975 2.527939 5.008201 0.000000 5.886499 4.900203 2.791944 4.737049 6.295462 6.108614 5.142003 3.446531 5.404163 3.920465 2.171531 3.454321 1.094220 2.193588 2.589781 6.715602 7.157480 7.129093 5.488073 4.330089 5.645130 4.964516 6.386240 5.700714 5.016097 2.497447 4.348207 0.000000 7.658481 7.092506 2.133712 6.633528 8.416904 7.963147 7.409862 5.197084 7.088742 5.121152 4.226247 4.090749 2.876646 2.774931 1.107595 8.815601 9.312063 8.875658 7.215503 6.571792 7.997291 6.632428 8.158798 7.082348 6.124176 4.758503 4.514459 2.385696 0.000000 7.546942 6.966265 2.134029 6.667436 7.844917 7.508527 6.913087 5.203595 7.479835 5.132584 4.231238 4.101153 2.878110 2.779858 1.107691 8.027153 8.843326 8.407084 6.632378 5.917149 7.464505 7.179620 8.502797 7.600736 6.138670 4.763971 4.527295 2.382287 1.809334 0.000000 8.445037 8.214038 2.048323 7.653519 9.124949 8.544447 8.314442 6.127017 8.288132 5.717690 5.369253 4.432600 3.963244 3.329110 1.099881 9.369530 10.111587 9.347215 7.638186 7.369559 8.979139 8.007023 9.369534 8.183326 6.605304 6.063619 4.488115 3.683677 1.804747 1.804627 0.000000 1.2684037 0.3199680 0.3159722 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6934 LenP2D= 23342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.365442158600 -691.451602940292 -0.086160781692 -691.604839939923 -0.153236999631 -691.610718393358 -0.005878453435 -691.617395487054 -0.006677093696 -691.618085731020 -0.000690243966 -691.618113810912 -0.000028079892 -691.618117338122 -0.000003527210 -691.617970208496 0.000147129626 -691.617970273469 -0.000000064972 -691.617970420557 -0.000000147089 -691.617970516305 -0.000000095747 -691.617970519419 -0.000000003115 -691.617970519607 -0.000000000188 -691.617970519639 -0.000000000032 -691.617970519641 -0.000000000002 -691.617970520 16 6.890210245542e+02 -3.683528529259e+03 1.268632583620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.98388382e-01 -8.38175413e-01 -5.52544787e-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 8 8 8 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 0.007439888 0.024837833 0.006715582 0.005063015 -0.013259525 0.022884769 -0.010852217 0.004617862 -0.004771585 0.003551005 0.002185625 0.006612906 0.009420067 -0.002732406 -0.005133329 0.003433386 0.004624103 -0.008983450 0.002499635 -0.009959208 -0.002709983 0.006244305 -0.000545570 -0.000362025 0.000909970 0.006556840 0.014892327 0.005861183 0.008624303 -0.002002631 0.003905938 -0.007270462 0.004265867 0.001308729 -0.001684741 0.001679430 -0.002841595 -0.002186079 0.000872217 -0.000797313 0.011273205 -0.005367635 -0.006301311 0.010412620 -0.006112322 -0.002133167 -0.000939606 -0.002506464 -0.002934327 0.000487118 0.000712518 -0.001539978 -0.004027211 -0.006156019 -0.001632852 -0.002572256 -0.006229441 -0.001645929 -0.002449365 -0.006310908 -0.001340201 -0.001488113 -0.007192348 -0.000773266 -0.002937818 -0.001195732 -0.000223316 0.000959022 -0.002927707 -0.004638208 0.001304909 0.002123702 0.001326491 0.000665345 -0.000139188 0.001525428 -0.000680387 0.000492572 -0.003358226 0.002326090 -0.001885234 -0.004190388 -0.005464122 0.001372561 -0.002323036 -0.004930015 0.007542910 -0.000087677 -0.009264116 -0.001869255 -0.004876034 -0.006483877 0.001687897 0.024837833 0.006116288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.631973845802 -691.632100312199 -0.000126466397 -691.632099964799 0.000000347401 -691.631983278449 0.000116686350 -691.631983036998 0.000000241451 -691.631983621798 -0.000000584800 -691.631983655658 -0.000000033860 -691.631983662854 -0.000000007197 -691.631983663054 -0.000000000200 -691.631983663136 -0.000000000081 -691.631983663131 0.000000000005 -691.631983663 11 6.882431579867e+02 -3.656663889115e+03 1.255671752775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.793163 -18.759981 -18.759878 -9.999347 -9.964764 -9.952301 -9.941036 -9.940718 -9.907358 -9.905957 -9.905632 -9.904120 -9.902438 -9.899327 -9.876337 -0.968533 -0.960368 -0.897943 -0.776834 -0.728499 -0.689763 -0.677880 -0.655546 -0.629845 -0.608752 -0.561928 -0.552014 -0.536694 -0.496805 -0.476439 -0.447301 -0.442268 -0.430625 -0.418968 -0.413699 -0.400924 -0.392866 -0.385441 -0.377607 -0.368469 -0.361410 -0.351949 -0.343797 -0.332171 -0.326551 -0.318272 -0.312443 -0.309306 -0.280385 -0.277533 -0.271260 -0.256717 -0.227594 -0.213543 -0.207195 -0.192113 -0.039105 -0.031237 0.042934 0.058274 0.069080 0.088126 0.089574 0.097433 0.110411 0.111328 0.117511 0.131911 0.143206 0.147076 0.151279 0.154457 0.161397 0.162919 0.166738 0.170657 0.171711 0.178569 0.186423 0.193027 0.199254 0.205707 0.208739 0.212663 0.218333 0.230048 0.238639 0.252169 0.265742 0.267727 0.283549 0.288888 0.291725 0.297172 0.299782 0.314828 0.325715 0.327435 0.347209 0.349453 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2.768880 2.837197 2.837154 3.005572 2.929967 2.795722 2.754484 2.748352 2.628333 3.095293 2.740340 2.876948 2.729740 2.688720 2.697089 2.641505 2.722571 2.823526 2.817379 2.855927 2.775986 3.109082 2.884681 2.917358 2.926566 2.865127 2.802702 2.993419 5.343586 5.373321 5.355027 57.408380 57.408341 57.391553 57.411018 57.397701 57.408676 57.405059 57.379661 57.378804 57.402349 57.399241 57.384212 105.841984 105.840984 105.845590 6.882431579867D+02 PT2860.400S Wed Feb 7 16:31:16 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 26 27 28 29 30 31 O O O 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 -0.258559 -0.259559 -0.258780 0.255711 -0.390188 -0.339721 -0.338047 0.328099 -0.786882 -0.350335 -0.380532 -0.371461 -0.375566 0.327211 -0.540194 0.203920 0.222451 0.224773 0.206950 0.205491 0.224013 0.248117 0.249423 0.226652 0.268259 0.264539 0.257475 0.246745 0.223459 0.222038 0.244499 0.00000 -9.95230 -9.94104 -9.94072 -9.90736 -9.90596 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.79316 -18.75998 -18.75988 -9.99935 -9.96476 -9.95230 -9.94104 -9.94072 -9.90736 -9.90596 -9.90563 -9.90412 -9.90244 -9.89933 -9.87634 -0.96853 -0.96037 -0.89794 -0.77683 -0.72850 -0.68976 -0.67788 -0.65555 -0.62984 -0.60875 -0.56193 -0.55201 -0.53669 -0.49680 -0.47644 -0.44730 -0.44227 -0.43062 -0.41897 -0.41370 -0.40092 -0.39287 -0.38544 -0.37761 -0.36847 -0.36141 -0.35195 -0.34380 -0.33217 -0.32655 -0.31827 -0.31244 -0.30931 -0.28039 -0.27753 -0.27126 -0.25672 -0.22759 -0.21354 -0.20720 -0.19211 -0.03910 -0.03124 0.04293 0.05827 0.06908 0.08813 0.08957 0.09743 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85929 0.94567 0.92608 1.25904 1.15709 0.98731 0.42489 0.38061 0.18378 1.13242 0.85929 0.94564 0.92626 1.28794 1.04702 1.06805 0.44596 0.24541 0.29901 1.13233 0.85936 0.94539 0.90165 1.00049 1.14582 1.28258 0.20590 0.33162 0.46075 1.17463 0.81375 0.75490 0.50925 0.84055 0.71589 0.87427 0.07146 0.04185 0.03522 1.17426 0.81427 0.72654 0.60218 0.90259 0.86608 0.90703 0.15697 0.06269 0.17288 1.17441 0.81416 0.74375 0.61974 0.95048 0.89796 0.73529 0.17080 0.13642 0.08330 1.17441 0.81416 0.74372 0.61911 0.94410 0.89545 0.74399 0.15760 0.15638 0.07565 1.17435 0.81395 0.74923 0.42734 0.88519 0.90002 0.81611 -0.10552 -0.16401 0.14703 1.17422 0.81418 0.72920 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0.000001052 0.000007555 -0.000000774 192.12659999999994 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000251204 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13127.inp" -scrdir="/scratch/" chk=000251204-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 000251204 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 16 16 16 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 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 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 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 (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| 0.000245 0.000073 0.012757 0.003640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.851999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.1169464218 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436104 0.000000 6.465673 6.511251 0.000000 1.476157 1.477758 5.779803 0.000000 2.476097 2.477979 7.348083 2.913228 0.000000 1.481156 2.878389 6.623921 2.467445 1.538428 0.000000 2.877292 1.480948 6.673604 2.468824 1.538600 2.499260 0.000000 2.488664 2.489362 4.243095 1.539503 3.699027 3.066261 3.069406 0.000000 2.388901 2.390644 6.461594 1.529952 4.190870 3.744055 3.744947 2.553017 0.000000 2.880295 3.774883 3.685813 2.570451 4.419637 3.354291 4.169112 1.419595 3.384086 0.000000 3.769085 2.880030 3.762793 2.566823 4.418569 4.161851 3.358357 1.413143 3.381353 2.435256 0.000000 4.270640 4.921938 2.384592 3.867206 5.562589 4.561962 5.195064 2.458298 4.604217 1.405843 2.818086 0.000000 4.926677 4.277750 2.499064 3.873595 5.569203 5.196490 4.572812 2.463701 4.610503 2.826388 1.413419 2.454771 0.000000 5.125104 5.126473 1.403933 4.379858 6.059881 5.359444 5.364637 2.842460 5.112662 2.444429 2.443382 1.418168 1.417108 0.000000 7.525565 7.155369 1.464391 6.656376 8.166362 7.656282 7.287240 5.147701 7.306821 4.895560 4.303070 3.725690 2.890720 2.452607 0.000000 3.437034 3.437963 7.681191 3.916538 1.107726 2.184171 2.183784 4.459233 5.266545 5.054299 5.053313 6.045942 6.051754 6.490518 8.456055 0.000000 2.752717 2.756483 8.306586 3.305155 1.104886 2.175340 2.175936 4.415089 4.278859 5.186918 5.186970 6.431346 6.439127 6.978115 9.132007 1.795307 0.000000 2.057277 3.854623 7.394637 3.367778 2.206388 1.101843 3.479607 4.018381 4.433162 4.056865 5.202009 5.236782 6.180020 6.191677 8.516194 2.597239 2.502929 0.000000 2.133585 3.305491 5.747123 2.775063 2.189467 1.110524 2.789123 2.768424 4.184780 2.797006 3.765267 3.790338 4.563865 4.570706 6.800192 2.504534 3.099115 1.802601 0.000000 3.307311 2.134155 5.809393 2.779430 2.187791 2.788575 1.110647 2.775543 4.189012 3.777115 2.804863 4.567485 3.803779 4.579787 6.363476 2.500796 3.098234 3.828537 2.618490 0.000000 3.852366 2.057059 7.472939 3.369163 2.206285 3.479393 1.101934 4.022745 4.433814 5.210732 4.065329 6.180849 5.251114 6.200204 7.932369 2.596780 2.502953 4.358395 3.829767 1.802956 0.000000 3.363720 2.636745 6.338452 2.169320 4.854419 4.596758 4.081248 2.802353 1.102266 3.799764 3.170169 4.812805 4.337168 5.037881 7.000094 5.897833 4.989026 5.396904 4.922893 4.425095 4.617303 0.000000 2.601057 2.602383 7.536903 2.158365 4.182651 3.922094 3.921495 3.496081 1.102004 4.330411 4.327992 5.621182 5.627589 6.173227 8.376698 5.290356 3.981056 4.461843 4.608995 4.611319 4.459957 1.799183 0.000000 2.634837 3.365524 6.305159 2.169359 4.853190 4.079113 4.597702 2.803051 1.102283 3.171564 3.796591 4.331493 4.819059 5.038058 7.281675 5.896803 4.986822 4.614362 4.420058 4.927966 5.397550 1.795197 1.798880 0.000000 2.523325 4.114033 4.557073 2.758308 4.398958 3.070197 4.502796 2.172926 3.447640 1.095711 3.425404 2.173246 3.922071 3.439418 5.861319 5.053082 5.051016 3.509622 2.660944 4.297313 5.589158 4.119561 4.238526 3.032691 0.000000 4.107217 2.520417 4.667478 2.752675 4.398625 4.496462 3.073445 2.165860 3.442323 3.425754 1.095948 3.913991 2.177784 3.438178 4.967306 5.053148 5.052439 5.582346 4.286993 2.666842 3.518416 3.028236 4.233742 4.114239 4.325521 0.000000 4.926712 5.900715 2.561036 4.755209 6.312974 5.161631 6.123867 3.457865 5.422921 2.186996 3.912279 1.094404 3.436470 2.166510 4.022198 6.731404 7.176248 5.664640 4.344342 5.502286 7.143780 5.712224 6.407693 4.986974 2.527939 5.008200 0.000000 5.886499 4.900204 2.791943 4.737050 6.295463 6.108614 5.142003 3.446531 5.404163 3.920465 2.171532 3.454321 1.094220 2.193588 2.589780 6.715603 7.157481 7.129094 5.488073 4.330089 5.645131 4.964517 6.386240 5.700714 5.016097 2.497447 4.348207 0.000000 7.658481 7.092506 2.133712 6.633528 8.416905 7.963147 7.409862 5.197083 7.088742 5.121152 4.226248 4.090749 2.876646 2.774931 1.107595 8.815601 9.312063 8.875658 7.215503 6.571793 7.997291 6.632428 8.158798 7.082348 6.124176 4.758503 4.514459 2.385696 0.000000 7.546943 6.966265 2.134029 6.667436 7.844917 7.508527 6.913087 5.203595 7.479835 5.132585 4.231238 4.101153 2.878110 2.779858 1.107691 8.027153 8.843326 8.407084 6.632379 5.917149 7.464506 7.179620 8.502797 7.600736 6.138670 4.763971 4.527295 2.382286 1.809334 0.000000 8.445037 8.214038 2.048322 7.653519 9.124950 8.544447 8.314442 6.127016 8.288132 5.717690 5.369253 4.432601 3.963244 3.329109 1.099881 9.369531 10.111587 9.347215 7.638187 7.369560 8.979140 8.007023 9.369534 8.183326 6.605305 6.063619 4.488115 3.683676 1.804747 1.804627 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,5,10,11,12,13,6,7,8,14,4,3,1,2/E:(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s2;;s1s5;s2s5;s4;s4;s8;s8;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2684034 0.3199680 0.3159722 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= 7503 NPrTT= 38038 LenC2= 6934 LenP2D= 23342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.391432240027 -691.469923668571 -0.078491428544 -691.617831814132 -0.147908145561 -691.625491045193 -0.007659231061 -691.631222971453 -0.005731926260 -691.631876514325 -0.000653542872 -691.631913964400 -0.000037450074 -691.631918098021 -0.000004133622 -691.631960638771 -0.000042540750 -691.631960687529 -0.000000048758 -691.631960822120 -0.000000134590 -691.631960908792 -0.000000086672 -691.631960912046 -0.000000003255 -691.631960912110 -0.000000000063 -691.631960912118 -0.000000000009 -691.631960912170 -0.000000000052 -691.631960912 16 6.882432280455e+02 -3.656664178702e+03 1.255672043323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.75D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 8.89D+01 1.99D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 4.41D-01 7.17D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.91D-04 1.89D-03. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.68D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.04D-12 7.24D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 6.01D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.380 5.227 119.941 -3.279 10.814 109.938 292.913 12.549 224.655 -19.731 44.926 191.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.500S Fri Feb 9 13:29:23 2018 -18.79316 -18.75998 -18.75985 -9.99935 -9.96476 -9.95230 -9.94103 -9.94071 -9.90736 -9.90596 -9.90564 -9.90412 -9.90243 -9.89932 -9.87634 -0.96853 -0.96036 -0.89794 -0.77683 -0.72850 -0.68976 -0.67788 -0.65555 -0.62984 -0.60875 -0.56193 -0.55201 -0.53669 -0.49680 -0.47644 -0.44730 -0.44227 -0.43062 -0.41896 -0.41370 -0.40092 -0.39286 -0.38544 -0.37760 -0.36847 -0.36141 -0.35195 -0.34380 -0.33217 -0.32655 -0.31827 -0.31244 -0.30931 -0.28038 -0.27753 -0.27126 -0.25671 -0.22759 -0.21352 -0.20719 -0.19211 -0.03910 -0.03124 0.04293 0.05827 0.06909 0.08812 0.08957 0.09743 0.11042 0.11132 0.11751 0.13192 0.14320 0.14708 0.15128 0.15446 0.16140 0.16292 0.16674 0.17067 0.17171 0.17857 0.18643 0.19302 0.19923 0.20574 0.20874 0.21267 0.21831 0.23004 0.23864 0.25219 0.26574 0.26776 0.28356 0.28889 0.29173 0.29718 0.29979 0.31481 0.32572 0.32745 0.34720 0.34946 0.35528 0.36502 0.37867 0.39392 0.39642 0.40053 0.40900 0.41056 0.42047 0.42653 0.43604 0.44835 0.45300 0.46427 0.46972 0.48965 0.50240 0.53811 0.55619 0.56311 0.59080 0.60565 0.61418 0.63763 0.66177 0.68751 0.73683 0.73843 0.78500 0.78842 0.82862 0.85004 0.86428 0.88216 0.90966 0.91057 0.92103 0.93353 0.93489 0.94716 0.97552 1.00810 1.03427 1.04316 1.04505 1.05318 1.08224 1.09411 1.11029 1.11677 1.11815 1.13367 1.13922 1.16502 1.17534 1.19071 1.21362 1.22296 1.27618 1.28567 1.31934 1.41404 1.42651 1.50557 1.75803 1.77817 1.81807 22.29461 22.47549 22.51048 22.53357 22.56134 22.58150 22.60845 22.64239 22.66051 22.67686 22.72975 22.79059 41.55776 41.57082 41.58239 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 O O O 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 -0.256290 -0.257167 -0.265923 0.168386 -0.385394 -0.326411 -0.324556 0.356134 -0.719439 -0.357765 -0.385907 -0.358233 -0.358753 0.319802 -0.537427 0.200266 0.227794 0.225863 0.204106 0.202568 0.224939 0.226144 0.244712 0.227112 0.266326 0.262492 0.250048 0.239685 0.221601 0.219950 0.245337 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 O O O C C C C C C C C C C C C -0.256290 -0.257167 -0.265923 0.168386 0.042666 0.103558 0.102952 0.356134 -0.021472 -0.091440 -0.123415 -0.108185 -0.119068 0.319802 0.149462 0.00000 6.17060190e-01 9.67699155e-01 -4.01166640e-01 1.81380042e+02 5.22739429e+00 1.19940926e+02 -3.27891557e+00 1.08142052e+01 1.09938317e+02 -14.2162 -6.2256 -0.0007 -0.0004 0.0004 7.0558 50.7056 62.1431 104.3409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6426 62.1389 104.3228 122.6236 152.6368 194.9326 200.4118 204.9905 245.7705 250.6016 281.4645 307.7288 356.2855 364.4283 418.9173 438.4803 452.1578 472.4607 491.2474 525.4707 560.4427 606.8005 626.9772 635.8140 740.1994 762.7959 790.5475 815.3875 823.6402 846.2656 873.9488 885.2257 919.2570 926.0722 964.4759 985.9982 987.3989 1002.8468 1043.8902 1049.5973 1075.8056 1092.8898 1111.5085 1119.5907 1120.8773 1154.7945 1166.7271 1177.1352 1199.9225 1219.0142 1225.6489 1243.3534 1275.6959 1294.8391 1344.3193 1352.2880 1362.9973 1371.9320 1383.1143 1414.0992 1434.5607 1438.1379 1454.0785 1458.4604 1461.5779 1465.2134 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1.0448 1.2874 0.5480 0.6329 1.2493 0.9820 0.9999 1.3951 0.7227 0.7664 4.5455 1.6731 2.3898 1.4040 1.3188 1.1228 0.9173 1.7430 1.0881 1.0469 1.8959 1.2065 1.0378 1.1641 2.8603 3.2214 1.2132 1.2641 1.4635 1.4177 1.4043 5.4639 1.3997 4.5594 1.4227 1.3351 1.3180 1.3235 1.3519 1.3289 1.3788 1.3959 3.1375 11.0202 9.9023 5.3251 5.5185 5.5307 5.6185 5.5183 6.0322 6.0848 6.1317 6.1774 6.2975 6.3111 6.3205 6.3070 6.3205 6.4435 6.4748 1.6167 0.6138 5.2926 0.1849 4.2956 1.6733 0.1414 2.7577 0.7644 3.1672 1.5763 6.7697 10.6211 2.1517 0.1023 0.1102 1.0879 1.7308 8.2814 16.9265 21.4239 13.2334 2.5188 6.3156 1.0864 0.2699 33.2362 15.3808 21.5802 46.1615 19.1050 15.2240 7.6549 34.0286 2.7075 1.2037 46.6326 9.6896 104.7337 7.6671 13.9352 31.0517 0.1003 78.4025 0.9969 1.4127 140.8238 28.6081 0.2596 13.4320 118.6363 129.6224 7.2569 1.3425 4.6115 0.9793 5.3641 13.8860 29.7415 2.6327 9.0741 9.5382 0.8752 16.9560 0.0387 13.2541 48.5981 13.5665 79.6555 11.4010 72.2327 66.2976 24.5066 63.4712 39.7967 11.4953 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