Gaussian 09 GINC-KIMIK2027 CBGUSER 000103969 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.32919999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21200.inp" -scrdir="/scratch/" chk=000103969.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 6 7 8 9 10 7 8 12 9 13 10 14 11 15 11 16 1.7951 1.7992 1.8014 1.7929 1.7308 1.5414 1.5472 1.0978 1.5445 1.0964 1.5035 1.0963 1.5035 1.0967 1.3409 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 5 5 8 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 11 11 10 16 16 112.4203 110.7828 105.0716 111.2046 108.768 108.3125 111.3288 108.9043 105.6899 110.5426 109.6318 110.6426 112.3557 107.2692 106.5617 111.2322 108.8046 110.5183 110.03 108.9147 105.9751 114.5457 110.1726 106.8115 116.3321 120.1562 123.469 123.1488 117.1664 119.6504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 7 7 15 15 5 5 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 11 5 11 5 11 10 16 10 16 10 16 9 16 9 16 -55.8356 -177.0169 60.7488 179.2896 58.1083 -64.1261 60.0951 -61.0863 176.6794 -54.4495 -174.7243 63.3018 71.34 -48.9348 -170.9087 -169.1936 70.5316 -51.4422 76.8995 -160.0212 -39.589 -160.492 -37.4127 83.0195 -38.8523 84.227 -155.3408 79.346 -103.032 -157.4173 20.2047 -36.4436 141.1783 132.4502 -49.6973 8.7722 -173.3752 -113.5052 64.3474 177.69 -0.1115 0.1549 -177.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 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 16 16 16 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= 4656 NPrTT= 21151 LenC2= 4041 LenP2D= 12541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00750 0.01217 0.01419 0.01817 0.03295 0.03555 0.03894 0.04853 0.05112 0.05187 0.05849 0.06750 0.08039 0.08975 0.10141 0.10513 0.12381 0.13843 0.15998 0.17044 0.17117 0.18006 0.19401 0.21233 0.22026 0.24602 0.25421 0.26354 0.26589 0.27607 0.28581 0.29279 0.29842 0.31648 0.33414 0.33971 0.34071 0.34143 0.34586 0.35335 0.55451 RFO step: Lambda=-2.25515249D-07. 1 2 0.00055322 0.00000020 0.00000126 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.53732 3.55225 3.61153 3.61720 3.42612 2.90288 2.91277 2.08587 2.91649 2.07884 2.83381 2.07726 2.84149 2.08230 2.56423 2.06784 1.95107 1.92033 1.82237 1.93653 1.93589 1.89379 1.93183 1.88861 1.84347 1.92874 1.92404 1.94526 1.94462 1.89150 1.80199 1.91878 1.93542 1.96875 1.89891 1.88436 1.78596 2.00748 1.93413 1.93858 2.01689 2.10531 2.16098 2.13132 2.03715 2.11454 -1.00485 -3.09679 1.02827 3.12756 1.03562 -1.12250 1.02129 -1.07064 3.05442 -0.99004 -3.08733 1.00670 1.17832 -0.91897 -3.10813 -2.97388 1.21202 -0.97714 1.43462 -2.73272 -0.51597 -2.73082 -0.61498 1.60177 -0.58500 1.53085 -2.53559 1.42845 -1.71593 -2.72555 0.41326 -0.55555 2.58325 2.23214 -0.92949 0.10839 -3.05324 -2.10610 1.01546 3.13269 0.01201 -0.00598 -3.12666 0.00000 0.00005 -0.00004 0.00016 0.00000 0.00003 0.00000 0.00003 0.00003 0.00003 0.00012 0.00002 -0.00007 0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00009 -0.00007 0.00008 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00029 -0.00021 -0.00031 -0.00031 -0.00031 0.00015 -0.00001 0.00005 0.00004 0.00006 0.00016 0.00007 0.00002 0.00007 0.00005 0.00005 -0.00007 -0.00001 0.00026 -0.00001 -0.00002 -0.00014 0.00002 0.00004 0.00018 0.00001 -0.00010 -0.00014 0.00004 0.00014 0.00016 0.00002 -0.00019 -0.00016 0.00000 0.00013 0.00011 -0.00004 -0.00005 -0.00012 0.00004 0.00012 -0.00016 0.00015 -0.00008 -0.00007 -0.00002 -0.00008 0.00016 0.00005 -0.00001 0.00022 0.00025 0.00019 0.00042 0.00021 -0.00001 0.00032 0.00011 -0.00011 0.00022 -0.00002 -0.00023 0.00009 -0.00002 0.00011 -0.00012 0.00003 0.00017 -0.00007 -0.00018 -0.00005 -0.00028 -0.00007 -0.00007 0.00008 0.00009 -0.00026 -0.00025 -0.00011 -0.00009 -0.00017 -0.00015 0.00003 0.00005 0.00007 0.00005 0.00006 0.00004 0.00004 0.00019 0.00003 0.00094 0.00001 -0.00001 -0.00005 0.00002 0.00008 0.00000 0.00022 -0.00002 -0.00029 -0.00008 -0.00002 0.00007 -0.00014 -0.00019 0.00030 -0.00029 0.00030 0.00004 0.00000 0.00006 -0.00004 -0.00010 -0.00008 0.00016 -0.00006 0.00038 -0.00005 -0.00018 -0.00006 -0.00001 0.00001 -0.00006 -0.00017 -0.00001 0.00001 0.00021 -0.00001 0.00030 -0.00029 0.00019 -0.00019 0.00001 -0.00007 -0.00008 -0.00017 0.00048 0.00047 0.00038 0.00041 0.00040 0.00031 -0.00016 -0.00047 -0.00029 -0.00067 -0.00098 -0.00080 -0.00044 -0.00076 -0.00058 0.00048 0.00039 0.00067 0.00045 0.00037 0.00065 0.00040 0.00031 0.00059 0.00016 0.00062 0.00021 0.00068 -0.00001 0.00046 -0.00079 -0.00049 -0.00075 -0.00044 -0.00093 -0.00062 0.00070 0.00038 0.00021 -0.00011 -0.00025 -0.00002 -0.00028 0.00063 -0.00030 0.00015 -0.00006 0.00007 0.00011 0.00006 0.00038 0.00005 -0.00027 -0.00001 0.00003 0.00012 -0.00021 -0.00019 0.00057 -0.00029 0.00028 -0.00010 0.00002 0.00010 0.00014 -0.00008 -0.00017 0.00002 -0.00002 0.00052 0.00010 -0.00016 -0.00024 -0.00017 0.00001 0.00006 -0.00006 -0.00005 -0.00005 0.00009 0.00003 0.00041 -0.00044 0.00034 -0.00027 -0.00006 -0.00009 -0.00016 -0.00002 0.00053 0.00045 0.00060 0.00066 0.00059 0.00073 0.00005 -0.00048 0.00003 -0.00055 -0.00109 -0.00058 -0.00046 -0.00100 -0.00049 0.00045 0.00050 0.00055 0.00048 0.00053 0.00058 0.00022 0.00026 0.00031 0.00008 0.00056 0.00029 0.00076 -0.00027 0.00020 -0.00090 -0.00057 -0.00092 -0.00059 -0.00090 -0.00057 0.00077 0.00042 0.00027 -0.00007 3.53707 3.55223 3.61125 3.61783 3.42582 2.90303 2.91271 2.08594 2.91661 2.07891 2.83418 2.07731 2.84122 2.08228 2.56426 2.06796 1.95086 1.92014 1.82293 1.93624 1.93617 1.89369 1.93185 1.88871 1.84361 1.92865 1.92386 1.94529 1.94460 1.89202 1.80209 1.91862 1.93518 1.96858 1.89892 1.88442 1.78590 2.00743 1.93409 1.93867 2.01692 2.10573 2.16054 2.13166 2.03688 2.11448 -1.00494 -3.09695 1.02826 3.12808 1.03607 -1.12191 1.02196 -1.07005 3.05515 -0.98999 -3.08781 1.00672 1.17776 -0.92006 -3.10871 -2.97434 1.21103 -0.97763 1.43507 -2.73222 -0.51543 -2.73034 -0.61444 1.60235 -0.58478 1.53111 -2.53528 1.42854 -1.71537 -2.72526 0.41402 -0.55582 2.58346 2.23124 -0.93007 0.10746 -3.05384 -2.10699 1.01489 3.13346 0.01244 -0.00571 -3.12673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000034 0.002136 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 6 7 8 9 10 7 8 12 9 13 10 14 11 15 11 16 1.8719 1.8798 1.9111 1.9141 1.813 1.5361 1.5414 1.1038 1.5433 1.1001 1.4996 1.0992 1.5037 1.1019 1.3569 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 5 5 8 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 11 11 10 16 16 111.7879 110.0269 104.4139 110.955 110.9181 108.5059 110.6859 108.2094 105.6233 110.5085 110.2393 111.4552 111.4184 108.3747 103.2463 109.9381 110.8915 112.8008 108.7994 107.9659 102.3282 115.0204 110.8178 111.0723 115.5591 120.6255 123.8153 122.1154 116.7201 121.1543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 7 7 15 15 5 5 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 11 5 11 5 11 10 16 10 16 10 16 9 16 9 -57.5738 -177.4327 58.9157 179.1957 59.3368 -64.3148 58.5158 -61.3431 175.0053 -56.7254 -176.8908 57.6795 67.5126 -52.6529 -178.0826 -170.3908 69.4438 -55.986 82.1976 -156.5732 -29.563 -156.4647 -35.2355 91.7747 -33.5181 87.7111 -145.2787 81.8442 -98.3153 -156.1625 23.678 -31.8309 148.0096 127.8922 -53.256 6.2101 -174.938 -120.6705 58.1813 179.4899 0.6883 -0.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.276593 0.000000 3.251745 4.943752 0.000000 5.490662 3.456993 4.919094 0.000000 5.486566 6.318888 3.500299 5.208057 0.000000 1.795091 2.762351 2.785510 4.097752 4.078546 0.000000 2.776503 1.799215 3.330500 2.738042 4.627586 1.541418 0.000000 2.754469 4.161328 1.801410 4.451190 2.750365 1.547189 2.548523 0.000000 4.159379 2.724537 3.985754 1.792940 4.096971 2.536149 1.544451 2.992219 0.000000 4.112180 4.596851 2.667123 3.827356 1.730770 2.517749 2.898518 1.503475 2.502699 0.000000 4.613307 4.088624 3.576867 2.687542 2.669349 2.856862 2.564212 2.506423 1.503516 1.340924 0.000000 2.335042 2.941067 3.730342 4.497006 4.256107 1.097819 2.161033 2.160176 2.766827 2.830839 3.059778 0.000000 2.979322 2.346523 2.945487 2.770511 4.897393 2.171090 1.096389 2.818663 2.186622 3.251144 3.028483 3.067755 0.000000 2.961003 4.921783 2.360666 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1.04352 -0.50377 -0.24580 -0.95289 0.91657 -0.40225 -0.70661 0.18998 0.17561 -1.28425 0.59007 1.27667 -1.78685 1.51383 0.04108 0.72232 -0.70965 1.18679 0.95061 0.61348 0.78275 -0.66172 0.41074 -0.64853 -0.04738 -0.13371 -1.48215 0.86974 -0.50400 -0.20493 0.44260 -0.89050 -1.60871 -0.59152 -0.90204 0.94254 -0.50884 0.42481 1.75798 -0.93043 -1.25324 -2.75992 -0.08285 -2.96385 0.01922 0.02230 -0.11979 -0.00197 -0.07080 0.06195 -0.11098 -0.00859 -0.00990 -0.06432 -0.08897 -0.03803 -0.18774 0.03609 0.08367 -0.08093 -0.01849 0.35248 -0.03157 -0.12475 -0.14627 0.03499 -0.09854 0.05797 0.08960 0.04739 -0.01345 -0.00642 0.07246 -0.00747 -0.02656 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97436 1.01099 1.08859 0.92322 1.80058 1.78469 1.80273 0.22725 0.22877 0.22717 0.89885 0.69454 0.92528 0.88768 0.56344 0.92129 0.74383 1.22403 0.97422 1.01121 1.08714 0.92397 1.78335 1.80321 1.80159 0.22890 0.22707 0.22736 0.67716 0.93183 0.90958 0.53573 0.94538 0.91166 0.74384 1.22402 0.97433 1.01129 1.08563 0.93046 1.80241 1.80220 1.78340 0.22722 0.22737 0.22898 0.92063 0.91654 0.67689 0.94182 0.92759 0.53250 0.74383 1.22403 0.97419 1.01136 1.08671 0.92505 1.80107 1.79322 1.79396 0.22728 0.22805 0.22796 0.90399 0.80282 0.81307 0.90397 0.75380 0.74138 0.74383 1.22403 0.97454 1.00994 1.09083 0.92957 1.78302 1.80343 1.80204 0.22829 0.22671 0.22739 0.67954 0.93846 0.91433 0.51455 0.93157 0.94125 1.17440 0.81398 0.71909 0.73393 0.85741 0.77396 0.95466 0.07017 0.05461 0.29337 1.17440 0.81398 0.71940 0.73284 0.75168 0.87021 0.96493 0.04218 0.04931 0.29012 1.17438 0.81391 0.71638 0.80923 0.90354 0.91139 0.78563 0.14455 0.15006 0.06396 1.17436 0.81398 0.72065 0.77687 0.89871 0.82432 0.88660 0.09629 0.07793 0.17905 1.17441 0.81400 0.75081 0.56348 0.80569 0.93037 0.84155 -0.08461 -0.03321 0.25267 1.17437 0.81406 0.74985 0.48783 0.88064 0.95147 0.78150 -0.07290 0.09125 0.19522 0.50995 0.17226 0.50629 0.14371 0.50815 0.15187 0.50812 0.17683 0.51003 0.21725 -1.2146 0.8581 2.4139 2.8352 -106.4403 -102.0611 -97.1427 -0.0397 -1.4880 0.6153 -4.5589 -0.1797 4.7387 -0.0397 -1.4880 0.6153 -27.4868 29.7164 26.0170 -16.4992 6.2544 10.8688 -2.6174 7.4639 16.3682 5.1858 -2180.7829 -1636.7566 -409.0590 -11.1566 -12.5959 -25.0597 14.4668 -7.3411 6.6724 -636.9685 -433.3902 -338.5939 0.2066 -12.4487 4.2192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.349089 0.000000 3.334837 5.013178 0.000000 5.602256 3.625285 4.836586 0.000000 5.580387 6.450709 3.666320 5.334040 0.000000 1.871868 2.816611 2.860023 4.173146 4.122123 0.000000 2.828105 1.879770 3.323773 2.819546 4.701875 1.536137 0.000000 2.802835 4.218648 1.911140 4.486268 2.807454 1.541371 2.535572 0.000000 4.220504 2.780035 3.989403 1.914140 4.185154 2.530379 1.543342 2.990994 0.000000 4.157859 4.648913 2.776339 3.890175 1.813023 2.490178 2.891808 1.499585 2.504324 0.000000 4.682399 4.143015 3.649036 2.774970 2.763120 2.847601 2.570187 2.520884 1.503650 1.356931 0.000000 2.398100 2.998645 3.826150 4.642329 4.280601 1.103793 2.188341 2.161993 2.797968 2.796689 3.055570 0.000000 3.008959 2.420230 2.899269 2.793739 5.007116 2.176942 1.100076 2.817829 2.198657 3.284637 3.075453 3.096522 0.000000 2.973864 5.004306 2.413199 5.562726 2.866676 2.189188 3.495906 1.099238 3.980259 2.175934 3.379650 2.482529 3.825371 0.000000 4.696360 2.722540 4.992650 2.403913 4.802127 3.055994 2.192005 3.754162 1.101905 3.233338 2.160233 2.946539 3.050529 4.615057 0.000000 5.770373 4.972132 4.546181 2.971385 2.914197 3.922754 3.556453 3.516624 2.222158 2.138923 1.094255 4.011693 4.024812 4.273497 2.583363 0.000000 0.5839664 0.4465407 0.3060126 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= 150 151 152 152 152 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 21151 LenC2= 4018 LenP2D= 12397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.89D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2531.05280409660 -2531.05741970107 -0.004615604464 -2531.09551871859 -0.038099017524 -2531.09017458158 0.005344137011 -2531.16753410615 -0.077359524571 -2531.17072314281 -0.003189036664 -2531.17099634907 -0.000273206260 -2531.17101595918 -0.000019610101 -2531.17101677072 -0.000000811542 -2531.17135508467 -0.000338313956 -2531.17135545910 -0.000000374422 -2531.17135543966 0.000000019440 -2531.17135547513 -0.000000035472 -2531.17135547557 -0.000000000440 -2531.17135547582 -0.000000000253 -2531.17135547583 -0.000000000009 -2531.17135547583 -0.000000000003 -2531.17135548 17 2.524288069597e+03 -8.309615373667e+03 2.100794146170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77843494e-01 3.37593702e-01 9.49721066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 6 6 6 6 6 6 1 1 1 1 1 0.009620433 -0.026200164 -0.006221904 0.028947092 -0.002160909 0.009002043 -0.005190569 -0.013068079 -0.034371999 0.014015969 0.026731753 -0.024523658 -0.038475292 0.001665028 0.002906596 -0.008219411 0.025857210 0.005371361 -0.024533187 0.000301302 -0.006176291 0.005676403 0.009103007 0.024601055 -0.014838287 -0.020998438 0.020730879 0.026292816 -0.009826639 0.004861160 0.006461599 0.004183120 -0.001108324 -0.001946754 0.001555633 0.004539325 -0.002736575 0.000408326 -0.003741936 -0.001856204 -0.003195193 0.000867308 0.006430233 0.000042922 0.003327651 0.000351734 0.005601122 -0.000063265 0.038475292 0.014690985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2531.18678983027 -2531.18682164444 -0.000031814174 -2531.18682068666 0.000000957782 -2531.18682221888 -0.000001532224 -2531.18682227724 -0.000000058360 -2531.18682228853 -0.000000011290 -2531.18682229010 -0.000000001565 -2531.18682229024 -0.000000000142 -2531.18682229025 -0.000000000005 -2531.18682229 9 2.523549082226e+03 -8.259471426239e+03 2.076212348540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737568 -100.715513 -100.713029 -100.712834 -100.711054 -10.017234 -10.015352 -10.013676 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-0.02934 0.00830 0.02281 0.02829 -0.00380 0.00968 -0.00639 -0.00003 -0.01387 0.00391 0.00287 0.00567 0.00125 0.00433 0.00015 0.00006 -0.00007 0.00003 0.00000 -0.00119 0.00087 0.00265 0.00224 -0.00010 0.00180 0.00418 0.00158 0.00103 -0.00164 0.00000 0.00009 0.00019 -0.00078 0.00029 0.00059 -0.00028 0.00050 0.00014 0.00012 -0.00038 -0.00035 0.00014 0.00072 0.00110 0.00163 -0.00732 -0.00441 -0.01291 -0.00079 -0.01329 0.00655 -0.00971 0.00206 -0.00281 0.02346 -0.04063 -0.04273 -0.03603 -0.01605 0.05371 0.07361 -0.07885 -0.09669 -0.01401 0.01550 0.09781 0.00730 0.00503 0.00822 0.02675 -0.01260 0.04088 -0.01473 0.04914 -0.00204 -0.02387 -0.01020 -0.00694 0.11571 0.02802 -0.13997 -0.22146 -0.03622 -0.23741 -0.26556 -0.61266 0.30628 -0.47857 -0.54776 0.48932 -0.39384 -0.18065 0.29951 -1.76555 -0.36218 0.81707 -1.59337 -0.41599 -0.02703 0.66123 0.68483 0.64595 -1.02421 0.97961 -0.48330 0.07979 -0.08016 0.47009 -1.17799 0.11508 1.10451 0.25345 2.43510 -0.15344 1.14936 1.22303 0.65958 0.20247 -0.73432 -0.17620 -0.59023 -0.12423 0.79468 -0.06833 0.02328 -1.19374 1.18381 0.47471 -0.28255 0.33866 -1.13308 -1.44806 -0.85509 -0.90667 -0.82055 -0.39446 0.28950 1.68441 1.15652 -0.55236 -2.77458 0.41649 -3.03533 0.01683 -0.02464 -0.10633 -0.05507 -0.00090 0.11360 -0.06460 -0.00110 0.00578 -0.13293 -0.04402 0.00098 -0.18307 -0.04073 0.06704 -0.05910 0.02243 0.31822 -0.03313 -0.14202 -0.14315 0.03708 -0.08998 0.04428 0.08461 0.06051 -0.00892 0.00473 -0.06516 -0.00695 -0.03036 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97456 1.01118 1.09080 0.92277 1.80051 1.78390 1.80260 0.22748 0.22918 0.22738 0.89515 0.67987 0.92119 0.90439 0.58518 0.93509 0.74384 1.22401 0.97443 1.01140 1.08890 0.92443 1.78291 1.80316 1.80105 0.22930 0.22728 0.22763 0.66667 0.92869 0.89996 0.56934 0.96078 0.92103 0.74386 1.22399 0.97458 1.01155 1.08774 0.93210 1.80255 1.80220 1.78199 0.22750 0.22766 0.22961 0.91886 0.91299 0.65210 0.96459 0.95215 0.56099 0.74385 1.22400 0.97447 1.01168 1.08812 0.92744 1.80111 1.79384 1.79191 0.22764 0.22845 0.22860 0.90023 0.80506 0.78105 0.93434 0.80703 0.74183 0.74385 1.22400 0.97484 1.01017 1.09326 0.93049 1.78165 1.80344 1.80207 0.22884 0.22697 0.22760 0.65622 0.93536 0.91202 0.54267 0.94905 0.95363 1.17449 0.81398 0.72221 0.74157 0.85006 0.75040 0.94888 0.05880 0.08414 0.27222 1.17448 0.81398 0.72299 0.73885 0.72457 0.86395 0.96022 0.07033 0.02195 0.27877 1.17449 0.81391 0.72036 0.80966 0.90179 0.91556 0.73492 0.11781 0.14429 0.09410 1.17450 0.81396 0.72529 0.78321 0.89672 0.81411 0.83757 0.08842 0.08648 0.18078 1.17453 0.81400 0.75041 0.59616 0.77254 0.92223 0.82685 -0.05928 -0.05022 0.23586 1.17440 0.81409 0.75324 0.50300 0.87668 0.95167 0.77060 -0.07507 0.09141 0.19002 0.50537 0.17803 0.50185 0.14615 0.50439 0.15530 0.50352 0.17656 0.50576 0.21752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C H H H H H 0.040926 0.015184 -0.007028 -0.010647 0.003871 -0.416743 -0.370084 -0.426881 -0.401021 0.016915 -0.050042 0.316601 0.352004 0.340309 0.319920 0.276717 0.00000 -5.18190328e-01 3.74088276e-01 1.08804467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3171 0.9508 2.7655 3.2073 -107.0699 -102.2840 -97.8816 0.2241 -1.4969 1.1549 -4.6581 0.1278 4.5302 0.2241 -1.4969 1.1549 -26.7995 30.6283 28.2556 -17.1899 6.2972 11.7858 -1.4633 7.9673 19.0020 6.2154 -2229.2516 -1661.8981 -480.8343 0.8776 -6.7825 -15.7626 32.2683 -2.9283 18.5981 -648.7997 -455.5039 -355.3676 5.8199 -10.1480 6.9137 0 -2531.1868223 8.258E-9 7.3E-5 -3.4631508,0.095046,3.3681048,0.1666473,-1.1128742,0.8586057 C01 [X(C6H5Cl5)] -0.5181903 0.3740883 1.0880447 @ -0.000004311 0.000010637 -0.000015924 0.000043739 0.000004183 0.000010555 0.000026589 -0.000040634 0.000060188 0.000040024 0.000100325 -0.000131869 -0.000007055 -0.000036529 -0.000014605 0.000020853 -0.000021529 0.000102030 -0.000002739 -0.000004298 -0.000054453 0.000042383 -0.000082947 -0.000193691 -0.000136587 0.000004743 0.000110758 -0.000131360 0.000176069 0.000130502 0.000139814 -0.000169235 -0.000040287 -0.000032826 0.000036410 0.000035194 -0.000018698 -0.000017243 -0.000026382 0.000009131 -0.000009506 0.000045985 0.000013663 -0.000000571 -0.000012508 -0.000002621 0.000050125 -0.000005494 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103969 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 249.32919999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21634.inp" -scrdir="/scratch/" chk=000103969-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (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| 0.000213 0.000074 0.015241 0.004149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.5231352575 160 344 160 63 63 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.349091 0.000000 3.334836 5.013178 0.000000 5.602256 3.625284 4.836586 0.000000 5.580388 6.450710 3.666320 5.334041 0.000000 1.871868 2.816612 2.860023 4.173146 4.122123 0.000000 2.828106 1.879770 3.323773 2.819546 4.701875 1.536138 0.000000 2.802834 4.218648 1.911140 4.486268 2.807455 1.541370 2.535572 0.000000 4.220505 2.780034 3.989404 1.914140 4.185154 2.530379 1.543342 2.990994 0.000000 4.157859 4.648914 2.776338 3.890176 1.813023 2.490178 2.891808 1.499585 2.504324 0.000000 4.682399 4.143015 3.649036 2.774970 2.763121 2.847600 2.570186 2.520884 1.503650 1.356932 0.000000 2.398101 2.998646 3.826150 4.642329 4.280601 1.103793 2.188340 2.161993 2.797967 2.796689 3.055570 0.000000 3.008960 2.420230 2.899270 2.793739 5.007117 2.176942 1.100076 2.817829 2.198657 3.284638 3.075452 3.096523 0.000000 2.973864 5.004306 2.413198 5.562726 2.866677 2.189188 3.495905 1.099238 3.980259 2.175933 3.379649 2.482530 3.825372 0.000000 4.696360 2.722540 4.992649 2.403913 4.802127 3.055994 2.192005 3.754162 1.101904 3.233338 2.160232 2.946539 3.050528 4.615057 0.000000 5.770373 4.972132 4.546180 2.971386 2.914197 3.922754 3.556453 3.516624 2.222158 2.138923 1.094255 4.011693 4.024812 4.273497 2.583363 0.000000 C6H5Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.32919999999996 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/CRV:1.3,3.3/rA:16ClClClClClCCCCC3C3HHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s9s10;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.5839664 0.4465406 0.3060126 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= 4656 NPrTT= 21151 LenC2= 4018 LenP2D= 12397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.89D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2531.08220030593 -2531.07663931095 0.005560994985 -2531.09139515043 -0.014755839481 -2531.13633631659 -0.044941166162 -2531.18525803589 -0.048921719300 -2531.18636341320 -0.001105377313 -2531.18671637240 -0.000352959199 -2531.18673210982 -0.000015737422 -2531.18673318269 -0.000001072867 -2531.18680905464 -0.000075871944 -2531.18680939822 -0.000000343581 -2531.18680936190 0.000000036319 -2531.18680941804 -0.000000056147 -2531.18680941838 -0.000000000336 -2531.18680941849 -0.000000000114 -2531.18680941847 0.000000000021 -2531.18680941852 -0.000000000043 -2531.18680942 17 2.523549093780e+03 -8.259471420039e+03 2.076212381583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137758. IVT= 97558 IEndB= 97558 NGot= 939524096 MDV= 856472899 LenX= 856472899 LenY= 856446858 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045318. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.20D-14 1.96D-09 XBig12= 2.04D+02 8.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.20D-14 1.96D-09 XBig12= 3.55D+01 1.30D+00. 48 vectors produced by pass 2 Test12= 1.20D-14 1.96D-09 XBig12= 3.10D-01 6.92D-02. 48 vectors produced by pass 3 Test12= 1.20D-14 1.96D-09 XBig12= 7.53D-04 3.16D-03. 46 vectors produced by pass 4 Test12= 1.20D-14 1.96D-09 XBig12= 3.02D-07 4.72D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.96D-09 XBig12= 2.49D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.96D-09 XBig12= 5.08D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.154 -5.711 118.705 -1.928 -1.624 80.502 230.054 -27.245 212.741 -2.750 -6.581 150.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.300S 2017-07-29T04:15:42.000+02:00 -100.73756 -100.71552 -100.71303 -100.71284 -100.71106 -10.01723 -10.01535 -10.01367 -10.01278 -10.00811 -9.96769 -9.21643 -9.19420 -9.19156 -9.19146 -9.18957 -7.04245 -7.02848 -7.02786 -7.02060 -7.01780 -7.01777 -7.01570 -7.00610 -7.00568 -7.00347 -7.00336 -7.00332 -7.00315 -7.00173 -7.00132 -0.87256 -0.82823 -0.81074 -0.78197 -0.76772 -0.74335 -0.69748 -0.68173 -0.60537 -0.58813 -0.52247 -0.49557 -0.47045 -0.45344 -0.43973 -0.41926 -0.41530 -0.40902 -0.37242 -0.36571 -0.36079 -0.33751 -0.30410 -0.29121 -0.28815 -0.28665 -0.27793 -0.27747 -0.27542 -0.26996 -0.26648 -0.25851 -0.11680 -0.08641 -0.05897 -0.04664 -0.02255 -0.01446 0.07296 0.08122 0.10150 0.10802 0.11304 0.13459 0.14965 0.15599 0.17957 0.22123 0.23754 0.25964 0.27722 0.28313 0.29757 0.31378 0.32357 0.33426 0.33719 0.35117 0.37976 0.38834 0.39136 0.41189 0.44582 0.45546 0.49495 0.50632 0.52591 0.53913 0.58610 0.62361 0.63186 0.63713 0.63954 0.66274 0.67221 0.69313 0.70239 0.70535 0.72360 0.72703 0.75477 0.77900 0.79811 0.81719 0.84602 0.87742 0.90561 0.95756 0.96287 0.98943 1.02873 1.05044 1.08467 1.13461 1.14588 1.22554 1.25237 1.35960 5.83315 5.84793 5.85729 5.86515 5.86978 5.87553 5.88332 5.89168 5.89399 5.89752 5.90375 5.91765 5.92695 5.94523 5.95797 8.60873 8.64184 8.68513 8.76049 8.80794 22.30058 22.45869 22.51463 22.57008 22.58186 22.65680 217.48033 217.51533 217.56216 217.65051 217.71221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C H H H H H 0.040948 0.015194 -0.007040 -0.010638 0.003861 -0.416811 -0.370105 -0.426839 -0.401008 0.016960 -0.050095 0.316611 0.352010 0.340303 0.319920 0.276728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl C C C C C C 0.040948 0.015194 -0.007040 -0.010638 0.003861 -0.100200 -0.018095 -0.086536 -0.081088 0.016960 0.226634 0.00000 5.08635970e-01 3.26771411e-01 -1.10764383e+00 1.33153717e+02 -5.71127945e+00 1.18705316e+02 -1.92816574e+00 -1.62448727e+00 8.05019251e+01 -11.0656 -6.1606 -5.1107 0.0016 0.0029 0.0031 34.6544 68.3207 97.2590 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 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 34.5841 68.2949 97.2578 136.0474 153.6677 168.4987 176.7224 219.0185 270.2434 317.1249 334.8846 358.8471 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