Gaussian 09 GINC-KIMIK2070 CBGUSER 000258014 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.6235999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16607.inp" -scrdir="/scratch/" chk=000258014.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 000258014 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 35 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 34.9688527 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 3 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 3 5 7 8 9 10 13 11 19 20 12 14 15 9 21 10 22 23 24 12 25 26 27 28 29 16 30 17 31 18 32 18 33 1.7267 1.3803 1.4604 1.3971 1.4115 1.3987 1.4108 1.4945 1.4956 1.1062 1.106 1.4715 1.4058 1.4073 1.4013 1.0836 1.3881 1.0874 1.0894 1.0897 1.3372 1.0959 1.093 1.0993 1.0993 1.0973 1.3968 1.0902 1.3957 1.0896 1.3962 1.0899 1.3972 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 7 9 9 10 2 2 2 11 11 19 12 12 14 3 3 9 3 3 10 4 4 7 4 4 8 5 5 12 6 6 11 4 4 4 27 27 28 6 6 16 6 6 17 14 14 18 15 15 18 1 1 16 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 8 8 10 13 13 11 19 20 19 20 20 14 15 15 9 21 21 10 22 22 7 23 23 8 24 24 12 25 25 11 26 26 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 117.796 125.7491 112.4814 121.7695 119.4234 120.9664 119.6102 103.2959 108.6183 108.591 112.5841 112.7521 110.6094 121.0253 119.3187 119.6533 118.4201 121.9868 119.5931 118.6744 119.4589 121.8667 120.9828 120.0425 118.9747 120.7297 119.6056 119.6647 122.898 114.0774 123.0232 123.37 114.7852 121.8429 111.2518 111.2433 112.7151 107.3485 106.9958 106.9962 120.4127 119.9321 119.6539 120.4132 119.9622 119.6231 118.7442 120.6368 120.619 118.7363 120.6992 120.5645 119.0102 118.9509 122.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 3 2 2 8 8 2 2 7 7 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 19 19 20 20 14 14 15 15 12 12 15 15 12 12 14 14 3 3 21 21 3 3 22 22 5 5 25 25 6 6 30 30 6 6 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 11 19 20 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 27 28 29 27 28 29 12 25 12 25 12 25 11 26 11 26 16 30 16 30 17 31 17 31 4 23 4 23 4 24 4 24 6 26 6 26 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 0.267 -179.769 179.7492 60.0121 -60.3326 179.9553 -0.0404 -0.0056 179.9987 -179.9582 0.0641 0.0075 -179.9703 0.0058 -179.995 179.9973 -0.0035 -0.0039 179.9869 -179.9955 -0.0047 120.2806 -120.0857 0.0947 -59.728 59.9057 -179.9138 177.9854 -2.4375 -65.0403 114.5368 60.963 -119.4599 42.2355 -138.2757 -138.3667 41.122 179.6153 0.0317 0.2195 -179.3641 -179.8535 0.6049 -0.4474 -179.989 -0.0012 179.9996 179.9946 -0.0046 -0.0026 -179.9934 179.9746 -0.0162 179.8786 0.425 0.3391 -179.1145 0.0834 -179.9183 179.6682 -0.3336 0.3636 -179.6538 179.9067 -0.1107 179.9248 -0.1683 -0.0735 179.8334 179.8523 -0.0547 -0.1304 179.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8001 LenP2D= 25629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00209 0.00757 0.01073 0.01539 0.01734 0.01772 0.01871 0.01998 0.02010 0.02034 0.02052 0.02077 0.02087 0.02089 0.02096 0.02100 0.02106 0.02124 0.02136 0.02140 0.02154 0.02190 0.02318 0.02656 0.03130 0.06575 0.07135 0.07172 0.07209 0.11741 0.14271 0.14634 0.15334 0.15947 0.15996 0.15999 0.16000 0.16002 0.16005 0.16007 0.16012 0.16058 0.16106 0.16168 0.17242 0.21344 0.21977 0.22122 0.22521 0.23023 0.23140 0.23743 0.24037 0.24899 0.24937 0.25594 0.25889 0.26707 0.32196 0.32902 0.33062 0.33121 0.33763 0.33834 0.34026 0.34217 0.34520 0.34620 0.34824 0.34849 0.34854 0.34870 0.35004 0.35052 0.35370 0.35712 0.37411 0.38295 0.41089 0.41512 0.41784 0.42185 0.44632 0.45019 0.45473 0.45808 0.46180 0.46601 0.47801 0.49333 0.52495 0.59077 RFO step: Lambda=-1.20445683D-07. 1 2 3 0.00216238 0.00000247 0.00000000 0.00000111 0.00000005 0.00000005 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 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 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 3.44556 2.66262 2.79618 2.67457 2.67869 2.67222 2.68893 2.87145 2.83721 2.10233 2.09640 2.78887 2.69276 2.68971 2.67596 2.06761 2.65739 2.06829 2.07279 2.07325 2.57492 2.07428 2.08022 2.09106 2.09125 2.08586 2.66132 2.06910 2.66615 2.07227 2.66570 2.06707 2.65936 2.06657 2.04322 2.17872 2.01286 2.09160 2.05323 2.12180 2.10816 1.87548 1.89345 1.92345 1.93466 1.94248 1.89389 2.15190 2.07316 2.05812 2.08261 2.11954 2.08102 2.09191 2.07064 2.12063 2.12649 2.08270 2.07399 2.12052 2.08380 2.07887 2.15315 2.00922 2.12074 2.22123 2.00795 2.05400 1.94501 1.94516 1.94526 1.86817 1.87852 1.87798 2.11593 2.09738 2.06988 2.12319 2.08325 2.07674 2.07670 2.10780 2.09868 2.06944 2.11035 2.10339 2.07888 2.08132 2.12299 0.03823 -3.10908 3.06511 0.97244 -1.09877 3.13696 0.00135 0.00133 -3.13429 -3.13680 0.00284 -0.00062 3.13903 -0.00085 3.13964 -3.14144 -0.00096 0.00158 -3.13977 -3.14100 0.00084 2.11002 -2.08739 0.01102 -1.03055 1.05523 -3.12955 2.21713 -0.93703 -1.99981 1.12923 0.10977 -3.04438 -0.01850 3.12447 3.12259 -0.01763 3.13811 -0.00373 -0.00299 3.13836 -3.13876 0.00002 0.00236 3.14114 -0.00059 -3.14107 3.13516 -0.00533 -0.00087 3.14048 -3.14045 0.00089 3.10249 -0.04051 -0.02577 3.11442 0.00230 -3.14050 -3.13905 0.00133 -0.00104 3.14002 -3.13983 0.00123 3.13854 -0.00091 -0.00186 -3.14130 -3.13916 0.00029 0.00297 -3.14077 0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00015 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00009 -0.00007 0.00005 0.00011 -0.00007 0.00007 0.00007 -0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00008 0.00013 -0.00008 -0.00005 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00011 -0.00005 -0.00052 -0.00056 -0.00064 -0.00009 -0.00018 -0.00016 -0.00025 0.00008 0.00002 0.00014 0.00009 0.00003 0.00014 0.00002 0.00013 -0.00004 -0.00007 -0.00003 -0.00006 -0.00022 -0.00022 -0.00020 -0.00023 -0.00024 -0.00021 -0.00050 -0.00058 -0.00058 -0.00066 -0.00047 -0.00055 0.00107 0.00099 0.00103 0.00095 -0.00023 -0.00017 -0.00019 -0.00013 0.00020 0.00030 0.00016 0.00027 0.00007 -0.00004 0.00016 0.00005 -0.00004 -0.00001 0.00002 0.00004 0.00021 0.00030 0.00030 0.00039 0.00004 0.00009 -0.00002 0.00003 0.00003 0.00021 -0.00008 0.00010 0.00025 0.00016 0.00020 0.00011 -0.00029 -0.00020 -0.00047 -0.00038 0.00003 -0.00004 0.00009 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00015 -0.00006 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00004 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00006 -0.00001 0.00005 0.00001 0.00002 0.00003 0.00002 -0.00008 0.00003 0.00000 0.00002 0.00003 0.00001 -0.00029 -0.00011 0.00012 -0.00002 -0.00001 -0.00002 0.00003 -0.00007 -0.00006 -0.00007 -0.00012 0.00021 0.00010 -0.00014 0.00008 0.00005 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00004 0.00001 -0.00005 -0.00001 -0.00006 0.00006 -0.00025 0.00027 -0.00002 -0.00005 0.00005 -0.00007 0.00000 0.00001 0.00006 0.00001 -0.00011 0.00009 -0.00004 0.00004 0.00001 -0.00010 0.00004 0.00006 0.00001 -0.00006 0.00006 -0.00006 0.00000 0.00007 0.00116 0.00100 -0.00032 -0.00010 -0.00014 0.00005 -0.00016 0.00021 0.00000 0.00006 0.00014 -0.00009 0.00000 0.00010 -0.00010 0.00036 0.00016 0.00003 -0.00014 -0.00023 -0.00039 -0.00181 -0.00180 -0.00174 -0.00154 -0.00153 -0.00147 0.00163 0.00043 0.00145 0.00025 0.00164 0.00043 0.00131 0.00048 0.00054 -0.00030 -0.00037 -0.00021 0.00040 0.00056 0.00034 0.00062 -0.00040 -0.00012 -0.00022 -0.00002 -0.00001 0.00019 -0.00003 0.00013 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0.00006 -0.00025 0.00014 0.00017 0.00005 0.00008 0.00013 0.00003 0.00038 0.00028 -0.00002 -0.00021 -0.00026 -0.00045 -0.00203 -0.00203 -0.00193 -0.00177 -0.00177 -0.00168 0.00113 -0.00015 0.00087 -0.00041 0.00117 -0.00011 0.00239 0.00147 0.00157 0.00065 -0.00060 -0.00039 0.00021 0.00043 0.00053 0.00092 -0.00024 0.00014 -0.00015 -0.00006 0.00015 0.00024 -0.00007 0.00012 -0.00010 0.00009 -0.00073 0.00022 0.00064 0.00158 -0.00020 -0.00003 -0.00041 -0.00024 0.00026 0.00075 -0.00012 0.00036 0.00100 0.00022 0.00083 0.00005 -0.00103 -0.00025 -0.00152 -0.00073 3.44560 2.66255 2.79642 2.67453 2.67869 2.67221 2.68895 2.87146 2.83707 2.10224 2.09641 2.78875 2.69275 2.68971 2.67600 2.06764 2.65742 2.06829 2.07281 2.07325 2.57489 2.07432 2.08022 2.09110 2.09125 2.08587 2.66134 2.06913 2.66609 2.07229 2.66568 2.06708 2.65938 2.06656 2.04293 2.17859 2.01296 2.09162 2.05324 2.12175 2.10819 1.87532 1.89332 1.92343 1.93464 1.94262 1.89406 2.15184 2.07320 2.05815 2.08264 2.11951 2.08102 2.09187 2.07065 2.12066 2.12645 2.08270 2.07403 2.12054 2.08382 2.07882 2.15309 2.00913 2.12088 2.22111 2.00814 2.05393 1.94495 1.94522 1.94522 1.86817 1.87850 1.87804 2.11596 2.09730 2.06993 2.12317 2.08326 2.07675 2.07659 2.10786 2.09874 2.06940 2.11030 2.10349 2.07876 2.08132 2.12310 0.03927 -3.10812 3.06427 0.97177 -1.09954 3.13693 0.00101 0.00138 -3.13454 -3.13666 0.00301 -0.00057 3.13911 -0.00072 3.13967 -3.14107 -0.00068 0.00156 -3.13997 -3.14127 0.00039 2.10799 -2.08942 0.00909 -1.03232 1.05346 -3.13123 2.21826 -0.93718 -1.99894 1.12882 0.11094 -3.04449 -0.01611 3.12594 3.12416 -0.01698 3.13750 -0.00412 -0.00278 3.13879 -3.13822 0.00094 0.00212 3.14128 -0.00074 -3.14113 3.13531 -0.00508 -0.00094 3.14059 -3.14056 0.00098 3.10176 -0.04029 -0.02513 3.11600 0.00210 -3.14053 -3.13947 0.00109 -0.00078 3.14077 -3.13996 0.00159 3.13953 -0.00069 -0.00103 -3.14126 -3.14018 0.00004 0.00145 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.009878 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.102153e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 3 5 7 8 9 10 13 11 19 20 12 14 15 9 21 10 22 23 24 12 25 26 27 28 29 16 30 17 31 18 32 18 33 1.8233 1.409 1.4797 1.4153 1.4175 1.4141 1.4229 1.5195 1.5014 1.1125 1.1094 1.4758 1.4249 1.4233 1.4161 1.0941 1.4062 1.0945 1.0969 1.0971 1.3626 1.0977 1.1008 1.1065 1.1066 1.1038 1.4083 1.0949 1.4109 1.0966 1.4106 1.0938 1.4073 1.0936 -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 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 3 2 2 7 9 9 10 2 2 2 11 11 19 12 12 14 3 3 9 3 3 10 4 4 7 4 4 8 5 5 12 6 6 11 4 4 4 27 27 28 6 6 16 6 6 17 14 14 18 15 15 18 1 1 16 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 8 8 10 13 13 11 19 20 19 20 20 14 15 15 9 21 21 10 22 22 7 23 23 8 24 24 12 25 25 11 26 26 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 117.0677 124.8312 115.3282 119.8397 117.6415 121.57 120.7885 107.4569 108.4865 110.2056 110.8477 111.2958 108.5121 123.2949 118.7834 117.9216 119.3249 121.4407 119.2336 119.8578 118.6389 121.5032 121.839 119.3301 118.8309 121.497 119.3928 119.1102 123.3666 115.1201 121.5093 127.2669 115.0473 117.6857 111.4409 111.4495 111.4552 107.0384 107.6313 107.6001 121.2338 120.1708 118.5955 121.6496 119.3616 118.9885 118.9864 120.7683 120.2453 118.57 120.9143 120.5156 119.1108 119.2508 121.6383 -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 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 5 5 3 3 3 2 2 8 8 2 2 7 7 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 19 19 20 20 14 14 15 15 12 12 15 15 12 12 14 14 3 3 21 21 3 3 22 22 5 5 25 25 6 6 30 30 6 6 31 31 14 14 32 32 15 15 33 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 11 19 20 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 27 28 29 27 28 29 12 25 12 25 12 25 11 26 11 26 16 30 16 30 17 31 17 31 4 23 4 23 4 24 4 24 6 26 6 26 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 2.1906 -178.137 175.6177 55.7165 -62.9547 179.7346 0.0773 0.0759 -179.5814 -179.7254 0.1629 -0.0354 179.8529 -0.0484 179.888 -179.9915 -0.0551 0.0903 -179.8953 -179.9661 0.0483 120.8952 -119.5985 0.6314 -59.0461 60.4601 -179.31 127.032 -53.6877 -114.5805 64.6999 6.2894 -174.4302 -1.0598 179.0188 178.9114 -1.01 179.8002 -0.2139 -0.1712 179.8147 -179.8377 0.001 0.1351 179.9738 -0.0335 -179.9703 179.6315 -0.3053 -0.0496 179.9361 -179.9347 0.051 177.7595 -2.321 -1.4763 178.4433 0.1316 -179.9375 -179.8545 0.0764 -0.0598 179.9097 -179.8991 0.0704 179.8249 -0.0522 -0.1064 -179.9835 -179.8604 0.0166 0.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.6235999999999 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.939244 0.000000 10.318110 1.380307 0.000000 13.098337 4.160342 2.786383 0.000000 8.291618 1.460416 2.432718 5.092446 0.000000 4.506635 4.771461 6.099807 8.871172 3.863789 0.000000 11.146837 2.471939 1.397107 2.436773 2.881918 6.745575 0.000000 10.987498 2.321118 1.411504 2.432801 3.674980 7.029505 2.453733 0.000000 12.525575 3.711365 2.403939 1.398719 4.280663 8.143234 1.401262 2.807363 0.000000 12.373946 3.606115 2.408170 1.410834 4.836160 8.366698 2.813282 1.388061 2.426052 0.000000 6.816401 2.318281 3.627267 6.398561 1.495641 2.473445 4.330991 4.618508 5.715513 5.924337 0.000000 5.977979 3.607273 4.848936 7.571908 2.489488 1.471483 5.354256 5.925172 6.755504 7.201534 1.337190 0.000000 14.589612 5.653510 4.280828 1.494497 6.564851 10.362002 3.809317 3.792591 2.518152 2.511487 7.890260 9.050440 0.000000 3.989942 5.102500 6.466246 9.234817 4.506113 1.405832 7.301890 7.194169 8.665407 8.564947 3.049666 2.504809 10.722989 0.000000 3.989084 5.918912 7.207037 9.943288 4.902382 1.407254 7.745751 8.189484 9.141089 9.505139 3.631552 2.484670 11.422709 2.431938 0.000000 2.696112 6.432146 7.803925 10.567987 5.884198 2.432216 8.680800 8.454060 10.039446 9.835030 4.409280 3.784694 12.053615 1.396834 2.809248 0.000000 2.696191 7.098359 8.428934 11.193345 6.192931 2.432515 9.057520 9.317467 10.453069 10.665455 4.830495 3.770574 12.681077 2.809436 1.395748 2.443643 0.000000 1.726687 7.294935 8.667675 11.453582 6.582506 2.779948 9.448800 9.412907 10.834476 10.792151 5.119107 4.251312 12.947618 2.403369 2.403259 1.396175 1.397249 0.000000 8.706374 2.094787 2.710812 5.106215 1.106232 4.278743 2.827546 4.007000 4.169210 5.028076 2.175200 2.888142 6.524090 5.154308 5.067914 6.483522 6.412983 6.998148 0.000000 8.708249 2.094284 2.712587 5.109131 1.106024 4.265300 2.828230 4.010222 4.170911 5.031621 2.177096 2.865314 6.527232 4.861519 5.330915 6.255533 6.627972 6.996259 1.818897 0.000000 10.848404 2.784820 2.174864 3.412070 2.607664 6.362396 1.083610 3.443537 2.153474 3.896810 4.100499 4.909410 4.670539 7.073818 7.262005 8.462165 8.619581 9.127227 2.371809 2.370020 0.000000 10.504520 2.495830 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2.522129 1.475805 5.346139 5.887950 6.752002 7.177745 1.362589 0.000000 15.022951 5.779829 4.374872 1.519505 6.660720 10.481239 3.870357 3.858573 2.560933 2.558724 8.049567 9.079198 0.000000 4.106240 5.265954 6.662584 9.515253 4.585063 1.424948 7.447029 7.498585 8.847218 8.882656 3.085032 2.552899 11.033980 0.000000 4.104452 5.952955 7.239483 9.991098 5.007913 1.423333 7.771169 8.243595 9.158502 9.551290 3.788747 2.495339 11.477429 2.440450 0.000000 2.795872 6.645441 8.048359 10.902005 5.989812 2.468798 8.853779 8.832440 10.253195 10.227057 4.490889 3.838731 12.420795 1.408311 2.822205 0.000000 2.795076 7.210340 8.539646 11.326517 6.326116 2.474639 9.133984 9.481759 10.528677 10.820997 5.008968 3.805755 12.822891 2.831494 1.410863 2.460270 0.000000 1.823309 7.485017 8.873015 11.718398 6.717354 2.830829 9.592956 9.722445 11.000953 11.104899 5.268146 4.305798 13.234694 2.428712 2.422807 1.410629 1.407275 0.000000 9.042566 2.114481 2.704569 5.113084 1.112504 4.534696 2.783754 4.025094 4.131176 5.039335 2.163493 3.219533 6.545662 5.074643 5.648058 6.463101 6.929887 7.255472 0.000000 8.784244 2.134022 2.782121 5.218876 1.109367 4.133823 2.876874 4.105187 4.234013 5.135422 2.166722 2.658421 6.655460 5.075173 4.959726 6.438020 6.350928 6.961669 1.803351 0.000000 11.019233 2.799701 2.194478 3.452405 2.593104 6.379673 1.094129 3.452845 2.171557 3.915702 4.080835 4.920937 4.731960 7.144130 7.283697 8.542387 8.664102 9.200153 2.305285 2.376576 0.000000 11.051832 2.564029 2.166658 3.466147 4.039331 6.959507 3.433868 1.094491 3.908516 2.187213 4.781272 5.869559 4.744748 7.186039 8.105790 8.450141 9.254712 9.386992 4.471025 4.533062 4.348655 0.000000 13.457768 4.664353 3.431820 2.173088 4.957524 8.812496 2.169420 3.911002 1.096875 3.425521 6.455986 7.348566 2.767654 9.539095 9.705049 10.945362 11.094932 11.637323 4.648764 4.748268 2.479355 5.005283 0.000000 13.514626 4.551585 3.433132 2.181910 5.866693 9.267771 3.918907 2.163852 3.424722 1.097114 6.945537 8.039470 2.761371 9.600080 10.361804 10.903952 11.588955 11.814817 6.042570 6.136660 5.012808 2.512016 4.337522 0.000000 6.944057 2.670723 4.004515 6.811349 2.204142 2.840085 4.832278 4.876233 6.191318 6.218931 1.097661 2.150554 8.318544 2.838447 4.237591 4.206286 5.264707 5.229000 2.602039 3.117541 4.685834 4.712161 6.941990 6.988065 0.000000 6.641876 3.816665 4.911426 7.525150 2.714560 2.182966 5.245989 6.069545 6.605097 7.263823 2.112398 1.100803 8.978442 3.494140 2.639142 4.651723 4.049067 4.850752 3.443714 2.378813 4.713542 6.182677 7.101066 8.172107 3.105000 0.000000 15.424461 6.256167 4.887058 2.182329 7.220608 10.920695 4.523142 4.213868 3.299283 2.880073 8.573097 9.533842 1.106539 11.512615 11.859366 12.881028 13.197752 13.648109 7.249933 7.138011 5.413030 4.983575 3.545047 2.814544 8.878631 9.384485 0.000000 15.505408 6.258289 4.887201 2.182516 7.208234 11.028998 4.518002 4.220212 3.292096 2.889559 8.543871 9.664704 1.106644 11.463314 12.106261 12.838000 13.423094 13.738250 7.012896 7.346636 5.407212 4.993473 3.533340 2.832103 8.685129 9.667813 1.779523 0.000000 15.453401 6.292376 4.891827 2.180416 6.973138 10.845946 4.083785 4.648065 2.669505 3.477332 8.427315 9.405067 1.103791 11.476996 11.789867 12.879243 13.164417 13.644864 6.758055 6.864716 4.748698 5.622503 2.414120 3.832095 8.777564 9.219383 1.784006 1.783735 0.000000 4.954162 4.778041 6.155077 8.976025 4.259954 2.190339 7.015179 6.909651 8.384134 8.289583 2.812412 2.800120 10.484449 1.094923 3.440548 2.158300 3.926277 3.415046 4.648944 4.962178 6.805428 6.556783 9.123100 8.969651 2.198806 3.876844 11.006315 10.826624 10.970389 0.000000 4.961292 6.034932 7.210717 9.841232 5.024776 2.181515 7.602400 8.273218 8.946327 9.510342 4.055138 2.692879 11.287690 3.437022 1.096596 3.918785 2.166255 3.414449 5.695731 4.734246 7.050232 8.238766 9.415868 10.358826 4.734019 2.364950 11.630180 11.996704 11.532788 4.353547 0.000000 2.921425 7.208721 8.603538 11.434291 6.668152 3.461909 9.477730 9.294155 10.856173 10.689952 5.176268 4.730333 12.944479 2.180814 3.916004 1.093846 3.446975 2.177340 7.071872 7.236913 9.227138 8.836193 11.585689 11.308500 4.686999 5.627124 13.426296 13.283566 13.447705 2.492034 5.012563 0.000000 2.926308 8.106855 9.398361 12.136342 7.191558 3.466685 9.931485 10.358208 11.307367 11.672463 5.953390 4.679273 13.614366 3.925053 2.184445 3.449120 1.093582 2.176980 7.809595 7.095008 9.420660 10.156436 11.829268 12.449165 6.295648 4.728781 13.953900 14.263704 13.921781 5.019788 2.504235 4.346203 0.000000 2.1314321 0.0826672 0.0809624 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 7923 LenP2D= 25322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.45D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1152.61271867000 -1152.71058732638 -0.097868656372 -1152.88891293451 -0.178325608137 -1152.89655598504 -0.007643050530 -1152.92551342778 -0.028957442736 -1152.92654800460 -0.001034576820 -1152.92660916031 -0.000061155715 -1152.92662634017 -0.000017179861 -1152.92673637476 -0.000110034590 -1152.92673631280 0.000000061968 -1152.92673648750 -0.000000174701 -1152.92673662440 -0.000000136904 -1152.92673663797 -0.000000013573 -1152.92673663835 -0.000000000377 -1152.92673663835 -0.000000000003 -1152.92673663842 -0.000000000062 -1152.92673664 16 1.148969325233e+03 -5.080276796401e+03 1.590517767723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57149843e-01 -7.05949051e-01 2.14127475e-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 17 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 0.043140565 0.014953862 -0.005264648 0.009938896 0.001417964 -0.000549951 0.001720493 0.012842769 -0.003552182 -0.006935159 -0.001154799 0.000419742 -0.004828540 0.008357700 -0.002143897 -0.009421189 -0.005714981 0.001803731 0.002670550 -0.004253199 0.001128621 -0.000653400 -0.001038196 0.000281221 -0.001794916 -0.003685038 0.001070219 -0.003546719 0.003778025 -0.000994153 -0.012233276 0.002499851 0.002013575 0.018609004 -0.004812267 0.000698264 -0.011133148 -0.000161807 0.000225648 -0.003119631 0.006248535 0.000950123 0.000849744 -0.005103086 0.000967770 -0.001882372 0.007117043 0.002372776 0.002847812 -0.006264560 -0.003487832 -0.020043636 -0.007258950 0.002119790 0.000753573 -0.004878746 0.000990388 0.000866234 -0.004887510 0.001655699 0.004210082 -0.005510816 0.001496253 0.003490257 0.002581831 -0.000778664 -0.003172369 -0.003302149 0.000961545 -0.002961302 0.003716345 -0.000989654 0.002225358 -0.000369058 -0.000692780 -0.004359345 -0.005197020 -0.001038604 -0.002636372 0.003759056 0.002409017 -0.002721608 0.001993113 -0.003911248 -0.000460773 -0.004329063 0.001217866 -0.002321732 0.001081984 0.002157665 -0.001384785 -0.003740440 -0.001142083 0.001643529 0.002384633 0.000911709 0.002644177 -0.001071026 -0.001305924 0.043140565 0.006660346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.94270296054 -1152.94272890202 -0.000025941477 -1152.94272864899 0.000000253029 -1152.94272903997 -0.000000390974 -1152.94272905525 -0.000000015283 -1152.94272905966 -0.000000004405 -1152.94272905989 -0.000000000232 -1152.94272905989 -0.000000000005 -1152.94272905991 -0.000000000019 -1152.94272906 9 1.148040476265e+03 -5.040167488028e+03 1.570944690082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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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 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 32 H 1S 2S 33 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97459 1.01039 1.08793 0.92854 1.78281 1.80209 1.80263 0.22884 0.22748 0.22773 0.66976 0.91368 0.91736 0.58363 0.95300 0.97724 1.13236 0.85931 0.94673 0.91022 0.99005 1.15915 1.27181 0.20962 0.35392 0.43364 1.17446 0.81405 0.77608 0.30609 0.75895 0.93503 0.83755 -0.04801 -0.04720 0.14485 1.17440 0.81409 0.75567 0.38524 0.89526 0.88819 0.79500 -0.11686 -0.17047 0.13894 1.17439 0.81410 0.74379 0.66964 0.84946 0.82505 0.92395 0.09252 0.11778 0.16911 1.17438 0.81398 0.75944 0.40637 0.90919 0.87912 0.81059 -0.12278 -0.21171 0.06002 1.17432 0.81416 0.74699 0.51873 0.92103 0.89518 0.82212 0.03572 0.14270 0.26548 1.17435 0.81411 0.74966 0.54470 0.92094 0.90174 0.80435 0.06144 0.17103 0.22990 1.17441 0.81402 0.75063 0.56114 0.91173 0.90439 0.79005 0.12385 0.16359 0.23139 1.17440 0.81408 0.75238 0.54358 0.91765 0.90133 0.78979 0.07512 0.13011 0.23364 1.17440 0.81401 0.75303 0.50303 0.89645 0.89702 0.79938 0.01348 0.12584 0.20388 1.17442 0.81399 0.75812 0.51369 0.91058 0.89354 0.79975 0.04084 0.19525 0.22988 1.17420 0.81433 0.72322 0.72993 0.87286 0.93077 0.92516 0.14990 0.25405 0.23436 1.17438 0.81402 0.75227 0.56062 0.91985 0.88471 0.80715 0.11153 0.14010 0.21314 1.17440 0.81404 0.75406 0.55250 0.91289 0.89139 0.80283 0.08248 0.18822 0.21743 1.17438 0.81406 0.75292 0.52683 0.90964 0.89703 0.80991 -0.01344 0.15976 0.18804 1.17438 0.81407 0.75232 0.53198 0.92880 0.87721 0.81258 0.06959 0.07122 0.19255 1.17451 0.81398 0.75210 0.64055 0.75547 0.91355 0.85985 -0.03641 0.05300 0.18181 0.51016 0.27736 0.51372 0.27002 0.51751 0.23679 0.51211 0.23984 0.51682 0.25680 0.51603 0.25441 0.51499 0.24837 0.51574 0.26024 0.50831 0.26329 0.50824 0.26318 0.51155 0.26600 0.51632 0.25080 0.51493 0.25014 0.51150 0.23335 0.51163 0.23216 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 Cl 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 -0.055565 -0.266818 0.348152 0.440537 -0.379784 0.521409 -0.336417 -0.372227 -0.425208 -0.332091 -0.180520 -0.330063 -0.808782 -0.377790 -0.390252 -0.219138 -0.224701 -0.108412 0.212485 0.216260 0.245701 0.248044 0.226378 0.229561 0.236640 0.224019 0.228398 0.228578 0.222451 0.232876 0.234926 0.255146 0.256206 0.00000 -7.38667331e-01 -6.36108401e-01 -2.61479642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8775 -1.6168 -0.6646 2.5653 -120.1533 -103.8203 -115.1382 -1.8790 0.3591 -2.7237 -7.1160 9.2170 -2.1009 -1.8790 0.3591 -2.7237 -373.8272 -15.7175 -38.1497 -41.4547 -22.7462 4.1757 -39.3410 -4.3571 -8.0586 -36.8032 -16229.2158 -600.4181 -304.6187 -197.8204 24.4438 -20.1117 -7.5801 58.0323 -6.6677 -2573.0233 -2732.4465 -142.9531 -39.8299 19.8160 -16.3891 0 -1152.9427291 4.63E-9 2.201E-5 -5.2906077,6.8525891,-1.5619814,-1.3970064,0.2669923,-2.0250074 C01 [X(C16H15Cl1O1)] -0.7386673 -0.6361084 -0.2614796 @ 0.000004003 0.000019598 0.000019337 -0.000019576 0.000020540 0.000043814 0.000030433 0.000011896 -0.000028922 0.000005251 -0.000004355 -0.000015175 0.000027260 -0.000054462 -0.000055558 0.000013862 -0.000036639 -0.000078546 0.000020276 0.000015968 0.000035481 0.000001933 0.000007036 -0.000004677 -0.000016638 -0.000007373 0.000006447 -0.000000116 -0.000008411 -0.000004778 -0.000012190 0.000015670 0.000066078 -0.000004228 0.000008900 0.000065315 -0.000003717 -0.000000921 -0.000017149 -0.000003587 -0.000001593 0.000019568 0.000018639 0.000031314 0.000032091 0.000033725 0.000020687 -0.000007531 -0.000023316 0.000007940 0.000027651 -0.000040463 -0.000026276 -0.000022322 0.000004859 0.000015945 0.000014785 -0.000010366 -0.000004064 0.000009730 0.000016460 -0.000007402 -0.000015670 0.000004787 0.000005822 -0.000000071 -0.000007641 -0.000005669 -0.000003218 0.000001438 0.000011095 -0.000004127 -0.000007339 0.000005095 -0.000042968 -0.000017458 -0.000008070 -0.000029365 -0.000000683 -0.000009477 0.000018784 -0.000003694 0.000013837 0.000009799 0.000004122 -0.000002413 -0.000012845 -0.000014783 0.000001826 0.000006484 -0.000001041 -0.000011825 0.000000264 0.000004006 0.000000888 -0.000011815 -0.000004219 -0.000025107 -0.000020893 243.6235999999999 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258014 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17764.inp" -scrdir="/scratch/" chk=000258014-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 000258014 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 35 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 34.9688527 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 3 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 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| 0.000076 0.000022 0.170527 0.030138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.478267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.2396186995 218 504 218 68 68 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 33 33 33 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 0 243.6235999999999 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.257850 0.000000 10.655228 1.409000 0.000000 13.505333 4.261000 2.855389 0.000000 8.529181 1.479675 2.464168 5.168305 0.000000 4.654130 4.805974 6.152313 8.971949 3.923451 0.000000 11.406565 2.503279 1.415318 2.473366 2.895275 6.786316 0.000000 11.452289 2.388193 1.417504 2.468402 3.739182 7.127999 2.451313 0.000000 12.813618 3.769187 2.443662 1.414081 4.310389 8.195000 1.416059 2.814170 0.000000 12.845625 3.689993 2.443678 1.422922 4.906610 8.470010 2.821834 1.406230 2.427207 0.000000 7.066528 2.403432 3.717551 6.537735 1.501388 2.543616 4.370955 4.782694 5.779020 6.087077 0.000000 6.129030 3.533213 4.806497 7.580914 2.522130 1.475805 5.346139 5.887951 6.752002 7.177745 1.362588 0.000000 15.022950 5.779829 4.374872 1.519505 6.660720 10.481240 3.870357 3.858574 2.560933 2.558724 8.049567 9.079198 0.000000 4.106240 5.265955 6.662584 9.515253 4.585063 1.424948 7.447029 7.498584 8.847217 8.882655 3.085032 2.552899 11.033980 0.000000 4.104452 5.952956 7.239483 9.991098 5.007914 1.423333 7.771168 8.243595 9.158502 9.551289 3.788747 2.495339 11.477429 2.440450 0.000000 2.795872 6.645441 8.048359 10.902005 5.989812 2.468797 8.853779 8.832440 10.253194 10.227056 4.490889 3.838731 12.420794 1.408311 2.822205 0.000000 2.795075 7.210341 8.539647 11.326517 6.326116 2.474639 9.133983 9.481759 10.528677 10.820997 5.008968 3.805755 12.822892 2.831495 1.410864 2.460271 0.000000 1.823309 7.485017 8.873015 11.718398 6.717354 2.830828 9.592956 9.722445 11.000952 11.104898 5.268146 4.305798 13.234694 2.428712 2.422807 1.410629 1.407274 0.000000 9.042566 2.114481 2.704570 5.113084 1.112504 4.534696 2.783754 4.025094 4.131176 5.039334 2.163493 3.219534 6.545662 5.074644 5.648059 6.463101 6.929887 7.255472 0.000000 8.784245 2.134022 2.782121 5.218876 1.109367 4.133824 2.876873 4.105187 4.234012 5.135422 2.166722 2.658422 6.655460 5.075174 4.959726 6.438020 6.350929 6.961669 1.803351 0.000000 11.019233 2.799701 2.194478 3.452406 2.593103 6.379674 1.094130 3.452845 2.171557 3.915702 4.080835 4.920937 4.731961 7.144130 7.283697 8.542387 8.664102 9.200153 2.305284 2.376576 0.000000 11.051832 2.564029 2.166659 3.466147 4.039331 6.959507 3.433868 1.094491 3.908516 2.187213 4.781273 5.869560 4.744748 7.186039 8.105791 8.450141 9.254713 9.386992 4.471025 4.533062 4.348656 0.000000 13.457768 4.664353 3.431819 2.173087 4.957524 8.812497 2.169421 3.911002 1.096875 3.425521 6.455986 7.348567 2.767654 9.539096 9.705049 10.945362 11.094932 11.637323 4.648764 4.748267 2.479355 5.005283 0.000000 13.514626 4.551585 3.433132 2.181910 5.866693 9.267772 3.918907 2.163853 3.424722 1.097115 6.945537 8.039471 2.761371 9.600081 10.361804 10.903952 11.588955 11.814817 6.042570 6.136660 5.012809 2.512017 4.337522 0.000000 6.944057 2.670723 4.004515 6.811349 2.204143 2.840085 4.832277 4.876232 6.191317 6.218930 1.097662 2.150555 8.318544 2.838447 4.237591 4.206286 5.264707 5.229000 2.602040 3.117541 4.685834 4.712160 6.941990 6.988065 0.000000 6.641876 3.816665 4.911427 7.525150 2.714561 2.182967 5.245988 6.069545 6.605097 7.263823 2.112397 1.100803 8.978442 3.494140 2.639142 4.651723 4.049068 4.850752 3.443714 2.378814 4.713542 6.182678 7.101066 8.172108 3.105000 0.000000 15.424461 6.256167 4.887058 2.182329 7.220609 10.920696 4.523142 4.213869 3.299284 2.880074 8.573098 9.533843 1.106539 11.512615 11.859366 12.881028 13.197752 13.648109 7.249933 7.138011 5.413030 4.983575 3.545047 2.814544 8.878631 9.384486 0.000000 15.505408 6.258289 4.887201 2.182516 7.208234 11.028999 4.518003 4.220213 3.292096 2.889559 8.543871 9.664704 1.106644 11.463314 12.106262 12.838000 13.423095 13.738250 7.012896 7.346636 5.407212 4.993474 3.533340 2.832103 8.685129 9.667814 1.779523 0.000000 15.453401 6.292376 4.891826 2.180416 6.973137 10.845946 4.083785 4.648065 2.669505 3.477332 8.427315 9.405067 1.103791 11.476996 11.789867 12.879243 13.164417 13.644863 6.758054 6.864715 4.748698 5.622503 2.414119 3.832095 8.777564 9.219383 1.784006 1.783736 0.000000 4.954162 4.778041 6.155077 8.976024 4.259954 2.190339 7.015179 6.909650 8.384133 8.289583 2.812412 2.800120 10.484448 1.094923 3.440548 2.158300 3.926277 3.415046 4.648944 4.962178 6.805427 6.556783 9.123100 8.969651 2.198806 3.876844 11.006316 10.826624 10.970388 0.000000 4.961291 6.034933 7.210718 9.841232 5.024777 2.181515 7.602400 8.273218 8.946328 9.510342 4.055137 2.692879 11.287690 3.437023 1.096596 3.918785 2.166255 3.414448 5.695732 4.734247 7.050232 8.238767 9.415869 10.358827 4.734020 2.364950 11.630181 11.996705 11.532788 4.353547 0.000000 2.921424 7.208721 8.603539 11.434291 6.668152 3.461908 9.477729 9.294155 10.856172 10.689952 5.176268 4.730333 12.944479 2.180814 3.916004 1.093845 3.446975 2.177340 7.071872 7.236914 9.227137 8.836193 11.585690 11.308500 4.686999 5.627124 13.426296 13.283567 13.447704 2.492035 5.012563 0.000000 2.926308 8.106855 9.398361 12.136342 7.191558 3.466685 9.931485 10.358207 11.307366 11.672462 5.953389 4.679273 13.614366 3.925053 2.184445 3.449120 1.093582 2.176979 7.809595 7.095008 9.420660 10.156436 11.829268 12.449165 6.295648 4.728781 13.953900 14.263704 13.921780 5.019788 2.504234 4.346202 0.000000 C16H15ClO 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 0 243.6235999999999 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,4,6,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s14;s15;s1s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1314321 0.0826672 0.0809624 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= 10153 NPrTT= 51143 LenC2= 7923 LenP2D= 25322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.45D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1152.65532507019 -1152.74154755218 -0.086222481993 -1152.90928218617 -0.167734633995 -1152.91196746588 -0.002685279709 -1152.94155817039 -0.029590704505 -1152.94257903778 -0.001020867389 -1152.94263655851 -0.000057520734 -1152.94266113654 -0.000024578035 -1152.94273154767 -0.000070411126 -1152.94273094206 0.000000605611 -1152.94273177438 -0.000000832319 -1152.94273186747 -0.000000093094 -1152.94273189505 -0.000000027581 -1152.94273189611 -0.000000001058 -1152.94273189619 -0.000000000081 -1152.94273189624 -0.000000000046 -1152.94273190 16 1.148040464406e+03 -5.040167528997e+03 1.570944713995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185819. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 7.49D+02 1.93D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.72D+02 2.50D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 8.38D-01 1.28D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 8.44D-04 4.37D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.48D-07 3.74D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.58D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.00D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.357 -4.307 153.669 -9.619 -5.171 101.599 573.675 -7.395 315.922 -31.434 -15.156 177.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.400S 2018-02-22T13:33:14.000+01:00 -100.70644 -18.78841 -9.97348 -9.96288 -9.95962 -9.93349 -9.92772 -9.92721 -9.92482 -9.92462 -9.92260 -9.91853 -9.90845 -9.90416 -9.90322 -9.90185 -9.89999 -9.88959 -9.18545 -7.01117 -6.99755 -6.99713 -0.96287 -0.81591 -0.77587 -0.77257 -0.73608 -0.69936 -0.69723 -0.67951 -0.67340 -0.63077 -0.60109 -0.57486 -0.55883 -0.54443 -0.52023 -0.51376 -0.48332 -0.46968 -0.44022 -0.43238 -0.42346 -0.41539 -0.41188 -0.39916 -0.39090 -0.39011 -0.37424 -0.37245 -0.36882 -0.36015 -0.34862 -0.34030 -0.32906 -0.32491 -0.31892 -0.31459 -0.30891 -0.30421 -0.27945 -0.27202 -0.26815 -0.25955 -0.24592 -0.22402 -0.20817 -0.18634 -0.08224 -0.05573 -0.03601 -0.02098 -0.01764 -0.00323 0.06106 0.08260 0.08766 0.09252 0.09479 0.09947 0.10207 0.10923 0.11454 0.13660 0.14082 0.14270 0.15279 0.15551 0.15875 0.16320 0.16734 0.17447 0.18405 0.18529 0.19566 0.20302 0.21039 0.21396 0.22313 0.24660 0.25084 0.25542 0.26196 0.26581 0.27434 0.28716 0.29037 0.29589 0.30306 0.31071 0.31212 0.32087 0.32437 0.32958 0.33749 0.34474 0.34650 0.35018 0.35495 0.35800 0.36622 0.37345 0.37659 0.38608 0.38951 0.39467 0.39941 0.40168 0.40527 0.41232 0.41457 0.42478 0.42913 0.42986 0.43566 0.44682 0.45901 0.47050 0.47324 0.49009 0.49833 0.51010 0.51531 0.54180 0.54663 0.55488 0.57444 0.61400 0.62224 0.62680 0.63754 0.65360 0.65945 0.68083 0.68448 0.69365 0.72438 0.73273 0.75107 0.76720 0.78243 0.80054 0.85178 0.87012 0.87383 0.89527 0.89835 0.91997 0.93871 0.94517 0.94875 0.96982 0.97400 1.00905 1.01397 1.03153 1.03975 1.04818 1.06525 1.08407 1.09618 1.11259 1.12935 1.15772 1.17338 1.19824 1.26154 1.27178 1.29619 1.30225 1.32939 1.34314 1.41896 1.44528 1.47434 1.80124 5.87134 5.90272 5.90626 8.80371 22.27222 22.29467 22.45497 22.51561 22.53375 22.55485 22.57618 22.58536 22.61345 22.64013 22.65899 22.68999 22.70252 22.73492 22.76493 22.78427 41.56628 217.70524 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 Cl 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 -0.055565 -0.266818 0.348132 0.440535 -0.379776 0.521404 -0.336405 -0.372222 -0.425207 -0.332093 -0.180524 -0.330065 -0.808781 -0.377787 -0.390249 -0.219140 -0.224694 -0.108416 0.212485 0.216258 0.245703 0.248044 0.226378 0.229563 0.236638 0.224020 0.228398 0.228579 0.222451 0.232874 0.234926 0.255147 0.256205 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 Cl O C C C C C C C C C C C C C C C C -0.055565 -0.266818 0.348132 0.440535 0.048967 0.521404 -0.090702 -0.124178 -0.198829 -0.102530 0.056115 -0.106044 -0.129353 -0.144913 -0.155323 0.036007 0.031511 -0.108416 0.00000 -7.38089899e-01 6.33439206e-01 2.69520855e-01 3.58356901e+02 -4.30722932e+00 1.53669184e+02 -9.61882935e+00 -5.17146445e+00 1.01599194e+02 -14.7445 -2.2654 -0.0021 -0.0021 -0.0011 1.6484 17.5310 24.2836 28.2150 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 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|A|A|A|A|A|A 17.4675 23.9978 28.2043 36.0276 56.5029 81.9246 114.2901 130.7529 154.8331 185.7698 206.4465 263.4411 302.7779 327.9431 334.8265 359.4862 387.9821 409.8618 414.1774 447.8514 468.2223 506.0647 508.4755 558.1149 626.2858 633.4961 665.0037 707.7982 711.0247 733.4599 802.4500 807.2891 816.2660 825.4568 829.0779 831.8549 868.2065 928.8970 950.8310 954.8100 962.8235 965.1615 984.2058 985.5662 988.1404 998.2053 1005.5549 1047.2348 1074.3374 1103.9161 1121.3519 1126.9009 1178.0871 1187.7533 1195.3937 1211.6984 1222.8824 1225.6962 1288.2759 1293.0567 1305.6866 1315.5337 1354.6505 1373.0573 1384.3669 1399.0276 1404.2531 1414.5534 1469.3411 1470.3671 1476.7535 1480.4903 1501.9527 1577.4424 1585.9471 1599.9355 1625.9153 1673.6004 2930.8178 2973.4262 2999.6237 3050.0520 3080.8853 3082.7621 3121.7062 3123.3117 3124.0484 3131.4105 3144.9168 3159.6025 3163.8510 3170.2240 3173.3282 4.9303 2.4614 6.1976 1.2715 5.0770 4.8492 5.7688 2.5214 4.4974 4.0642 4.9046 4.3841 3.4746 4.2695 4.0876 5.5134 3.6769 2.8723 2.9592 3.7204 6.4522 2.8228 2.5158 4.6118 7.0929 6.8068 5.3886 3.3651 3.0258 4.3303 1.6943 2.4895 1.9765 1.2891 1.3561 3.0965 2.0310 1.3300 1.3449 6.0924 1.3486 1.3796 1.3347 1.2949 1.8185 3.8737 2.6226 1.5257 2.7612 1.7178 1.2598 1.9286 1.3990 1.1209 1.0944 2.0650 3.7344 2.2406 1.2977 1.4473 1.2951 1.3995 1.7814 4.2769 2.9821 1.2518 2.8889 3.5099 1.1229 1.0456 1.0985 2.4371 2.5412 7.1609 6.4244 6.1247 6.4189 6.1259 1.0580 1.0372 1.1026 1.0978 1.0984 1.0904 1.0893 1.0900 1.0890 1.0898 1.0883 1.0938 1.0953 1.0955 1.0965 0.0009 0.0008 0.0029 0.0010 0.0095 0.0192 0.0444 0.0254 0.0635 0.0826 0.1232 0.1793 0.1877 0.2705 0.2700 0.4198 0.3261 0.2843 0.2991 0.4396 0.8334 0.4259 0.3832 0.8464 1.6392 1.6095 1.4040 0.9933 0.9013 1.3725 0.6428 0.9559 0.7759 0.5175 0.5492 1.2625 0.9020 0.6761 0.7164 3.2725 0.7366 0.7572 0.7618 0.7411 1.0462 2.2742 1.5624 0.9858 1.8777 1.2334 0.9333 1.4430 1.1440 0.9317 0.9214 1.7863 3.2903 1.9833 1.2689 1.4257 1.3009 1.4270 1.9261 4.7507 3.3672 1.4435 3.3565 4.1380 1.4283 1.3319 1.4115 3.1473 3.3776 10.4985 9.5205 9.2373 9.9979 10.1094 5.3546 5.4030 5.8452 6.0169 6.1427 6.1052 6.2544 6.2649 6.2620 6.2959 6.3418 6.4336 6.4598 6.4867 6.5059 0.0463 0.0631 0.1121 0.8165 0.6414 2.1434 0.1306 1.2983 0.3558 3.9076 0.3901 1.8928 1.1623 4.8463 10.5823 3.9262 2.9965 0.0644 0.1551 2.1013 10.9950 24.2519 13.5692 4.4694 0.2730 0.1392 14.9455 0.8157 0.5157 10.0809 54.6342 9.9392 14.9218 3.0898 30.8600 41.6571 25.0261 1.1227 12.1902 162.4591 0.6588 0.5348 20.4289 33.0552 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