Gaussian 09 GINC-KIMIK2029 CBGUSER 000240140 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,8.1,9.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19150.inp" -scrdir="/scratch/" chk=000240140.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 5 10 6 11 10 11 6 7 12 8 13 9 14 15 9 16 17 18 19 20 21 1.4646 1.3646 1.4646 1.3646 1.205 1.205 1.5447 1.5337 1.1101 1.5337 1.1101 1.5402 1.1078 1.104 1.5402 1.1078 1.104 1.1039 1.1039 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 1 1 3 2 2 4 1 2 5 5 5 5 5 5 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 10 11 6 7 12 7 12 12 5 8 13 8 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 20 20 4 21 21 123.4107 123.4066 112.2276 102.6753 105.8222 106.98 113.5222 115.1839 112.2251 102.6764 105.8203 106.9803 113.5233 115.1855 107.3928 110.1073 110.3417 111.3067 111.326 106.3979 107.3909 110.1089 110.3407 111.3071 111.3261 106.3986 107.8041 110.6018 110.7545 110.7529 110.6032 106.3533 124.3468 106.0211 129.6119 124.3457 106.0211 129.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 6 6 20 21 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 1 1 1 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 10 10 6 6 6 11 11 10 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 7 12 3 20 5 8 13 4 21 1 2 2 8 13 2 8 13 2 8 13 9 14 15 9 14 15 9 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 -52.2933 -166.8297 72.0347 8.452 -173.0471 -52.2586 -166.7948 72.068 8.4577 -173.0428 178.1296 178.1278 155.44 -92.6821 35.5024 -92.6823 19.1956 147.3801 35.4988 147.3768 -84.4387 102.8234 -18.5195 -135.6713 -15.4764 -136.8193 106.0289 -142.6842 95.9729 -21.1789 102.8015 -18.5417 -135.6948 -15.496 -136.8393 106.0077 -142.7068 95.9499 -21.2032 5.9366 127.1556 -115.1908 126.5239 -112.2571 5.3965 -114.9501 6.2689 123.9225 5.9682 -115.1565 127.19 126.5566 5.4319 -112.2216 -114.9161 123.9591 6.3057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3609 LenP2D= 12931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00276 0.00336 0.00828 0.01928 0.02150 0.02160 0.02532 0.03708 0.03844 0.04029 0.04190 0.04771 0.05022 0.05270 0.05488 0.05738 0.05951 0.06627 0.07012 0.07209 0.07213 0.07585 0.08349 0.09308 0.10750 0.12823 0.14114 0.15684 0.16000 0.18400 0.20949 0.21996 0.22428 0.23072 0.25001 0.26951 0.27046 0.28704 0.29302 0.30998 0.32586 0.32831 0.33057 0.33239 0.33248 0.33256 0.33442 0.33555 0.34295 0.34571 0.36398 0.38301 0.49501 0.52028 0.87815 1.02338 RFO step: Lambda=-1.23325824D-08. 1 2 0.00034007 0.00000015 0.00000019 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.84463 2.62387 2.84460 2.62389 2.35424 2.35423 2.90488 2.91322 2.08263 2.91320 2.08262 2.95473 2.08328 2.08744 2.95469 2.08328 2.08744 2.08487 2.08487 2.09083 2.09083 2.03418 2.03423 1.81555 1.93232 1.89625 1.82602 1.99377 1.99171 1.81562 1.93221 1.89631 1.82597 1.99378 1.99173 1.84703 1.94659 1.88050 1.98247 1.93093 1.87457 1.84695 1.94662 1.88048 1.98248 1.93091 1.87464 1.85252 1.92774 1.94216 1.94210 1.92779 1.87263 2.19748 1.88825 2.19745 2.19749 1.88823 2.19745 -2.77728 1.55324 -0.64693 0.00168 3.13867 -2.77620 1.55439 -0.64577 0.00156 3.13859 3.13620 3.13624 2.86862 -1.38613 0.80405 -1.38601 0.64242 2.83261 0.80417 2.83261 -1.26040 1.42932 -0.73460 -2.78777 -0.51661 -2.68053 1.54948 -2.70809 1.41117 -0.64200 1.42868 -0.73522 -2.78847 -0.51726 -2.68116 1.54877 -2.70873 1.41055 -0.64270 0.19600 2.30322 -1.90200 2.33726 -1.83871 0.23925 -1.83624 0.27097 2.34894 0.19704 -1.90088 2.30435 2.33829 0.24038 -1.83758 -1.83513 2.35014 0.27218 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00001 -0.00005 0.00008 -0.00001 0.00010 -0.00012 0.00001 -0.00005 0.00007 -0.00001 0.00010 -0.00012 -0.00005 -0.00002 0.00004 -0.00006 0.00009 0.00000 -0.00005 -0.00002 0.00004 -0.00006 0.00009 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00038 0.00042 0.00055 0.00008 0.00001 0.00041 0.00044 0.00058 0.00008 0.00001 -0.00009 -0.00008 0.00028 0.00022 0.00013 0.00023 0.00017 0.00007 0.00013 0.00007 -0.00002 -0.00014 -0.00002 -0.00004 -0.00012 -0.00001 -0.00002 -0.00017 -0.00005 -0.00007 -0.00013 -0.00002 -0.00003 -0.00012 0.00000 -0.00002 -0.00016 -0.00005 -0.00006 0.00005 0.00005 0.00004 -0.00005 -0.00004 -0.00006 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00004 -0.00005 -0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00004 0.00004 0.00005 0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00008 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00008 0.00012 -0.00009 0.00000 0.00005 0.00001 -0.00007 0.00010 -0.00008 0.00000 0.00004 -0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00035 0.00035 0.00036 -0.00002 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00010 0.00011 0.00010 0.00009 0.00004 0.00008 0.00002 -0.00003 0.00002 0.00006 0.00002 0.00006 0.00008 0.00023 0.00015 0.00006 0.00021 0.00013 0.00004 0.00019 0.00011 -0.00002 0.00011 0.00003 -0.00003 0.00010 0.00003 -0.00004 0.00009 0.00002 -0.00009 -0.00013 -0.00008 -0.00024 -0.00028 -0.00023 -0.00024 -0.00028 -0.00023 0.00006 0.00008 0.00003 -0.00006 -0.00005 -0.00010 -0.00006 -0.00005 -0.00010 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00008 0.00001 -0.00002 0.00007 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00009 0.00007 0.00005 -0.00013 0.00008 0.00000 0.00009 -0.00009 0.00004 -0.00011 0.00007 -0.00001 0.00009 -0.00008 -0.00003 -0.00010 0.00016 -0.00014 0.00009 0.00005 -0.00004 -0.00009 0.00014 -0.00013 0.00009 0.00004 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00074 0.00077 0.00091 0.00006 0.00008 0.00041 0.00044 0.00057 0.00009 0.00011 0.00003 0.00001 0.00037 0.00027 0.00021 0.00024 0.00014 0.00009 0.00019 0.00009 0.00004 -0.00006 0.00020 0.00011 -0.00006 0.00021 0.00011 -0.00012 0.00014 0.00005 -0.00015 0.00009 0.00000 -0.00015 0.00010 0.00001 -0.00020 0.00004 -0.00005 -0.00004 -0.00009 -0.00005 -0.00028 -0.00033 -0.00029 -0.00025 -0.00030 -0.00026 0.00010 0.00010 0.00007 -0.00012 -0.00012 -0.00015 -0.00009 -0.00009 -0.00012 2.84466 2.62386 2.84463 2.62387 2.35421 2.35421 2.90482 2.91325 2.08261 2.91322 2.08261 2.95481 2.08329 2.08742 2.95477 2.08329 2.08742 2.08487 2.08487 2.09085 2.09085 2.03427 2.03430 1.81560 1.93219 1.89633 1.82603 1.99387 1.99162 1.81566 1.93210 1.89638 1.82597 1.99387 1.99165 1.84699 1.94648 1.88066 1.98233 1.93102 1.87462 1.84691 1.94653 1.88062 1.98235 1.93100 1.87468 1.85251 1.92777 1.94212 1.94205 1.92782 1.87267 2.19745 1.88823 2.19749 2.19746 1.88822 2.19750 -2.77655 1.55401 -0.64602 0.00174 3.13875 -2.77579 1.55484 -0.64520 0.00166 3.13870 3.13623 3.13625 2.86899 -1.38586 0.80427 -1.38577 0.64256 2.83270 0.80436 2.83270 -1.26036 1.42926 -0.73439 -2.78766 -0.51667 -2.68033 1.54959 -2.70822 1.41131 -0.64195 1.42853 -0.73513 -2.78847 -0.51740 -2.68107 1.54878 -2.70893 1.41059 -0.64275 0.19597 2.30313 -1.90205 2.33698 -1.83904 0.23897 -1.83650 0.27067 2.34868 0.19714 -1.90077 2.30442 2.33817 0.24026 -1.83774 -1.83522 2.35005 0.27206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002400 0.000340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 5 10 6 11 10 11 6 7 12 8 13 9 14 15 9 16 17 18 19 20 21 1.5053 1.3885 1.5053 1.3885 1.2458 1.2458 1.5372 1.5416 1.1021 1.5416 1.1021 1.5636 1.1024 1.1046 1.5636 1.1024 1.1046 1.1033 1.1033 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 1 1 3 2 2 4 1 2 5 5 5 5 5 5 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 10 11 6 7 12 7 12 12 5 8 13 8 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 20 20 4 21 21 116.5502 116.5526 104.0235 110.7138 108.6472 104.6235 114.2348 114.1165 104.0274 110.7073 108.6504 104.6205 114.2354 114.118 105.8269 111.5311 107.745 113.5872 110.6339 107.4051 105.8227 111.5332 107.7434 113.5878 110.6333 107.4087 106.1416 110.4515 111.2775 111.2739 110.4542 107.2939 125.9061 108.1887 125.9046 125.907 108.1876 125.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 11 6 6 20 21 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 1 1 1 1 1 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 10 10 6 6 6 11 11 10 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 7 12 3 20 5 8 13 4 21 1 2 2 8 13 2 8 13 2 8 13 9 14 15 9 14 15 9 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 -159.1265 88.9942 -37.0663 0.0961 179.8326 -159.0648 89.0602 -37.0 0.0897 179.8281 179.6909 179.6932 164.3597 -79.4194 46.0688 -79.4126 36.8082 162.2965 46.0756 162.2964 -72.2153 81.8943 -42.0893 -159.7272 -29.5997 -153.5832 88.7788 -155.1624 80.8541 -36.7839 81.8576 -42.1251 -159.7677 -29.6366 -153.6193 88.7381 -155.1988 80.8186 -36.824 11.2302 131.9646 -108.9765 133.9151 -105.3505 13.7083 -105.209 15.5253 134.5842 11.2894 -108.9122 132.0295 133.9742 13.7726 -105.2857 -105.1454 134.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 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4.172402 2.890560 2.354953 2.417443 3.025998 0.000000 3.365959 4.193445 4.944385 5.614986 3.151766 3.306901 2.216742 2.206254 1.103268 4.328077 5.244902 4.172926 4.129040 2.417397 3.025751 2.890192 2.355120 1.777099 0.000000 2.027596 5.637386 2.095922 6.853864 3.397235 4.394705 4.169420 4.880164 4.903280 1.106419 6.684429 3.635922 4.351188 3.831033 5.056494 5.950742 4.503694 5.969404 4.804321 0.000000 5.637180 2.027590 6.854160 2.095919 4.394597 3.397234 4.880337 4.169749 4.902948 6.684495 1.106418 4.350893 3.635769 5.950997 4.504440 3.831801 5.057060 4.803073 5.969145 7.545256 0.000000 1.9021215 0.6434992 0.5676214 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3552 LenP2D= 12635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.84D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.663893132134 -572.556070654188 0.107822477947 -572.821089316512 -0.265018662325 -572.836159324204 -0.015070007692 -572.905986674928 -0.069827350725 -572.910770082430 -0.004783407502 -572.910962686867 -0.000192604437 -572.910970408218 -0.000007721351 -572.910915701596 0.000054706622 -572.910915752514 -0.000000050918 -572.910915853696 -0.000000101183 -572.910915953814 -0.000000100118 -572.910915973765 -0.000000019951 -572.910915974229 -0.000000000464 -572.910915974257 -0.000000000028 -572.910915974272 -0.000000000015 -572.910915974 16 5.710743718661e+02 -2.654774680154e+03 8.546930431344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29385763e+00 -4.45376698e-04 -1.79321317e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012387055 -0.021276673 0.008381728 0.012398666 0.021265962 -0.008401542 -0.051041476 0.024266919 -0.037535239 -0.051067375 -0.024201960 0.037559308 -0.000861159 0.001532690 0.011384686 -0.000860324 -0.001554769 -0.011375665 0.003801160 0.005096926 0.012853445 0.003792418 -0.005112889 -0.012854046 0.014894161 0.000000691 0.000005126 0.031447795 -0.020381701 0.025364218 0.031450555 0.020373692 -0.025381078 0.005696986 0.000228081 -0.005576243 0.005689087 -0.000246407 0.005572695 -0.004032836 0.002935973 -0.000839468 -0.000211084 0.001687278 -0.000304411 -0.004035253 -0.002930203 0.000837022 -0.000213760 -0.001687327 0.000306715 0.000224151 0.000148587 -0.000034120 0.000224867 -0.000148713 0.000032660 -0.004845233 -0.009767458 -0.002043224 -0.004838402 0.009771299 0.002047434 0.051067375 0.015929107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.936084434581 -572.936109970147 -0.000025535566 -572.936110146235 -0.000000176088 -572.936110096994 0.000000049240 -572.936110211328 -0.000000114333 -572.936110215226 -0.000000003898 -572.936110215243 -0.000000000018 -572.936110215242 0.000000000002 -572.936110215 8 5.703721146261e+02 -2.604364230558e+03 8.297710170726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.823269 -18.823267 -18.779851 -18.779849 -10.037799 -10.037797 -9.976246 -9.976157 -9.909702 -9.909693 -9.905989 -1.023384 -1.020067 -0.951307 -0.946597 -0.780311 -0.675543 -0.670656 -0.612439 -0.559817 -0.526162 -0.507570 -0.484201 -0.479436 -0.441097 -0.428853 -0.424557 -0.410868 -0.396505 -0.396492 -0.370724 -0.342837 -0.340187 -0.326261 -0.325768 -0.314999 -0.305540 -0.296030 -0.274325 -0.267398 -0.247123 -0.243439 -0.066967 -0.063934 0.012109 0.071339 0.084524 0.095549 0.101568 0.101593 0.112839 0.113278 0.114014 0.124848 0.157383 0.161160 0.170165 0.186561 0.197677 0.203319 0.211519 0.225526 0.240002 0.249898 0.254275 0.263425 0.266835 0.269275 0.287440 0.306342 0.309459 0.345252 0.348740 0.362488 0.373479 0.373816 0.413026 0.415528 0.426089 0.429267 0.443722 0.464585 0.469621 0.503405 0.509479 0.564897 0.576195 0.605815 0.640170 0.680163 0.683057 0.709713 0.714837 0.808564 0.820431 0.844388 0.867337 0.877372 0.893851 0.909753 0.943850 0.987225 1.004966 1.026122 1.042948 1.045751 1.081307 1.131190 1.135945 1.158121 1.181138 1.254465 1.267044 1.313947 1.428010 1.563590 1.593534 1.708481 1.721576 22.364112 22.365219 22.424550 22.577389 22.590893 22.626521 22.663181 41.453891 41.466587 41.483930 41.493615 29.115865 29.115850 29.117605 29.117631 15.957287 15.957287 15.959269 15.957754 15.956617 15.957575 15.958690 2.489951 2.530420 2.783467 2.852503 1.529775 1.554685 1.556848 1.753236 1.714671 1.381477 1.435002 1.527104 1.326616 1.564474 1.238610 2.001760 2.293844 1.897623 1.535064 1.578267 1.687793 1.355851 1.550945 1.944763 1.318827 1.941266 1.427822 2.184451 2.311306 2.362004 2.384199 2.237517 2.290678 2.448862 1.385667 1.851231 1.429142 1.402682 1.516082 1.675362 1.342010 1.193812 1.321972 1.472122 1.604147 1.335338 1.928439 2.010845 1.570439 1.567840 1.823388 1.513379 1.852987 1.406162 1.313063 1.391294 1.301934 1.716275 1.674966 1.306567 1.251246 1.156952 1.147070 1.771468 2.067124 2.567928 2.153993 1.744493 2.702165 1.936014 2.415028 2.942126 2.669624 2.153873 2.139654 2.878411 2.824783 2.433485 2.580962 2.698823 2.294039 2.403087 2.715860 2.772748 2.899419 2.675718 2.882929 2.829631 2.715715 3.087893 2.829862 2.970114 3.098640 2.733787 2.685352 2.727875 2.838347 2.658449 2.788095 2.890325 2.931266 3.111173 3.184670 3.049384 4.922888 4.906121 5.015892 5.007647 57.396041 57.395803 57.419432 57.412360 57.406484 57.377364 57.372520 105.849160 105.846731 105.851361 105.849881 5.703721146261D+02 PT1821.500S Fri Feb 2 03:37:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.235608 -0.235554 -0.202635 -0.202651 -0.086720 -0.086755 -0.485347 -0.485315 -0.456108 -0.004192 -0.004135 0.321695 0.321621 0.251880 0.230187 0.251869 0.230177 0.233940 0.233947 0.204850 0.204854 0.00000 -10.03780 -9.97625 -9.97616 -9.90970 -9.90969 -9.90599 -1.02338 -1.02007 -0.95131 -0.94660 -0.78031 -0.67554 -0.67066 -0.61244 -0.55982 -0.52616 -0.50757 -0.48420 -0.47944 -0.44110 -0.42885 -0.42456 -0.41087 -0.39651 -0.39649 -0.37072 -0.34284 -0.34019 -0.32626 -0.32577 -0.31500 -0.30554 -0.29603 -0.27432 -0.26740 -0.24712 -0.24344 -0.06697 -0.06393 0.01211 0.07134 0.08452 0.09555 0.10157 0.10159 0.11284 0.11328 0.11401 0.12485 0.15738 0.16116 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-0.65411 -0.26702 0.72008 0.14903 -0.88916 2.13933 -1.97937 -1.20518 -0.32669 0.03192 -0.44877 -0.65950 -0.19910 0.59028 0.08773 -0.26514 -0.84917 0.97577 -0.55056 0.53486 -0.03521 -0.05069 -0.03584 0.01323 0.00179 0.01959 -0.01057 0.04539 -0.05137 -0.05354 0.05566 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.37417 0.43452 0.21993 1.13257 0.85915 0.97996 0.85876 1.02478 1.28065 1.06106 0.37409 0.43455 0.21998 1.17451 0.81393 0.75178 0.58549 0.94857 0.71604 0.86483 0.14184 0.01354 0.09105 1.17451 0.81393 0.75177 0.58551 0.94864 0.71597 0.86485 0.14179 0.01353 0.09112 1.17429 0.81422 0.72801 0.61923 0.82850 0.93605 0.90030 0.05421 0.25193 0.14777 1.17429 0.81422 0.72802 0.61924 0.82855 0.93601 0.90028 0.05429 0.25197 0.14768 1.17431 0.81430 0.72521 0.61834 0.89265 0.91240 0.84659 0.14734 0.18353 0.10099 1.17466 0.81412 0.81890 0.34775 0.72138 0.85463 0.88268 0.15163 0.12695 0.09136 1.17467 0.81412 0.81890 0.34775 0.72136 0.85468 0.88264 0.15161 0.12694 0.09138 0.51084 0.19662 0.51084 0.19662 0.51171 0.24404 0.51096 0.24587 0.51171 0.24403 0.51096 0.24589 0.51562 0.25575 0.51562 0.25579 0.50689 0.28368 0.50689 0.28368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.244402 -0.244408 -0.225554 -0.225555 -0.101586 -0.101624 -0.454510 -0.454560 -0.415663 0.015932 0.015950 0.292539 0.292545 0.244245 0.243170 0.244257 0.243147 0.228629 0.228589 0.209430 0.209429 0.00000 7.66084753e-01 -3.05174845e-04 -2.16409744e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9472 -0.0008 -0.0001 1.9472 -62.9378 -66.0909 -72.6703 0.0021 0.0022 13.3027 4.2952 1.1421 -5.4373 0.0021 0.0022 13.3027 -32.1791 0.0098 -0.0031 -0.9527 -0.0007 -0.0104 0.2284 0.0064 0.0093 -19.1419 -564.2392 -1474.9871 -431.5762 -0.1987 0.0737 -0.1036 377.3470 0.0816 264.3507 -362.0446 -169.6435 -423.2424 88.1758 0.0542 -0.0934 0 -572.9361102 6.839E-9 1.453E-5 3.1933621,0.8491062,-4.0424683,0.0015538,0.0016079,9.8902661 C01 [X(C7H10O4)] 0.7660848 -0.0003052 -0.0000216 @ 0.000008317 -0.000016949 0.000004164 -0.000000846 0.000018344 -0.000000449 0.000007565 0.000008976 -0.000025834 0.000006384 -0.000009461 0.000023786 -0.000015833 0.000022843 -0.000025484 -0.000009581 -0.000021967 0.000020697 -0.000022271 0.000022411 0.000041659 -0.000021326 -0.000020224 -0.000039305 0.000030564 -0.000000797 -0.000001413 -0.000011398 -0.000012134 0.000025063 -0.000005016 0.000010569 -0.000022501 0.000013442 -0.000000340 0.000006672 0.000011529 0.000000232 -0.000005285 0.000000131 -0.000006245 -0.000011679 0.000006117 -0.000008225 0.000000724 0.000000406 0.000004564 0.000009753 0.000004520 0.000007044 -0.000000616 -0.000003350 0.000001971 -0.000002722 -0.000002297 -0.000001105 0.000002800 0.000001535 -0.000003007 -0.000007680 0.000001407 0.000003499 0.000007648 148.0725 AuxInfo=1/0/N:9,7,8,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,8.1,9.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000240140 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,8.1,9.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20062.inp" -scrdir="/scratch/" chk=000240140-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 000240140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000128 0.000035 0.042729 0.012089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.698132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.2849675664 130 304 130 42 42 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 21 21 21 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 0 148.0725 AuxInfo=1/0/N:9,7,8,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,8.1,9.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675862 0.000000 2.347097 5.025348 0.000000 5.024905 2.347111 6.758017 0.000000 1.505315 2.398044 2.812279 4.238279 0.000000 2.397993 1.505296 4.238499 2.812348 1.537194 0.000000 2.506818 2.967700 3.444086 5.041181 1.541611 2.436411 0.000000 2.967667 2.506694 5.040741 3.445161 2.436349 1.541597 2.499760 0.000000 3.146505 3.145867 4.735514 4.736141 2.477120 2.477027 1.563574 1.563556 0.000000 1.388491 4.766325 1.245811 6.234061 2.462186 3.670253 3.270239 4.317730 4.234394 0.000000 4.766067 1.388501 6.234275 1.245806 3.670126 2.462212 4.318002 3.270781 4.234392 5.902969 0.000000 2.131063 2.578732 2.510578 4.501064 1.102078 2.228975 2.231483 3.427735 3.445215 2.589472 3.799135 0.000000 2.578616 2.131087 4.501735 2.510067 2.228980 1.102075 3.427789 2.231487 3.445260 3.799524 2.589214 2.714051 0.000000 2.652305 4.032797 3.047107 6.090921 2.199855 3.383051 1.102424 3.366311 2.244900 3.000602 5.395597 2.734735 4.264025 0.000000 3.417599 2.847544 3.955057 5.126011 2.152854 2.896365 1.104625 3.136772 2.209582 4.059559 4.186012 2.417813 3.941737 1.778783 0.000000 4.032695 2.652412 6.090659 3.048678 3.383145 2.199871 3.366655 1.102428 2.244894 5.395361 3.001566 4.264165 2.734540 4.301072 3.770737 0.000000 2.846971 3.417597 5.125008 3.956489 2.895901 2.152824 3.136237 1.104627 2.209559 4.185159 4.060321 3.941343 2.417981 3.769602 3.983176 1.778828 0.000000 4.193844 3.364407 5.614079 4.944505 3.306568 3.151128 2.206233 2.216682 1.103267 5.244732 4.327313 4.128412 4.172403 2.890560 2.354952 2.417444 3.025998 0.000000 3.365958 4.193445 4.944385 5.614986 3.151766 3.306901 2.216742 2.206253 1.103267 4.328077 5.244902 4.172926 4.129040 2.417397 3.025751 2.890193 2.355120 1.777098 0.000000 2.027597 5.637386 2.095923 6.853865 3.397235 4.394705 4.169421 4.880163 4.903281 1.106420 6.684430 3.635922 4.351188 3.831034 5.056493 5.950742 4.503694 5.969404 4.804321 0.000000 5.637180 2.027590 6.854160 2.095919 4.394597 3.397234 4.880337 4.169749 4.902949 6.684495 1.106418 4.350893 3.635770 5.950998 4.504440 3.831801 5.057060 4.803073 5.969145 7.545256 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:9,7,8,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,8.1,9.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9021213 0.6434992 0.5676214 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= 3741 NPrTT= 19176 LenC2= 3552 LenP2D= 12635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.84D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.688108473933 -572.748483312814 -0.060374838881 -572.795089347929 -0.046606035115 -572.377682069545 0.417407278384 -572.905307627383 -0.527625557837 -572.923014178426 -0.017706551043 -572.936047681756 -0.013033503331 -572.936166496747 -0.000118814991 -572.936180090528 -0.000013593781 -572.936135520000 0.000044570528 -572.936134967588 0.000000552413 -572.936135697532 -0.000000729944 -572.936135699912 -0.000000002379 -572.936135704211 -0.000000004300 -572.936135704297 -0.000000000086 -572.936135704338 -0.000000000041 -572.936135704322 0.000000000015 -572.936135704 17 5.703719040338e+02 -2.604363919430e+03 8.297709121254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.15D+02 5.33D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 3.77D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 9.89D-02 4.05D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 2.00D-04 2.18D-03. 39 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 2.50D-08 1.86D-05. 3 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 1.25D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 7.05D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.379 -0.004 71.615 1.070 -0.007 77.527 160.691 -0.020 106.715 21.299 -0.034 156.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657S Fri Feb 2 03:40:24 2018 -18.82328 -18.82327 -18.77985 -18.77985 -10.03780 -10.03780 -9.97625 -9.97616 -9.90971 -9.90970 -9.90600 -1.02339 -1.02007 -0.95131 -0.94660 -0.78031 -0.67554 -0.67065 -0.61244 -0.55982 -0.52616 -0.50757 -0.48420 -0.47944 -0.44110 -0.42886 -0.42456 -0.41087 -0.39651 -0.39649 -0.37072 -0.34284 -0.34019 -0.32626 -0.32577 -0.31500 -0.30554 -0.29603 -0.27432 -0.26740 -0.24712 -0.24344 -0.06697 -0.06393 0.01210 0.07132 0.08452 0.09554 0.10155 0.10158 0.11283 0.11327 0.11400 0.12482 0.15737 0.16116 0.17017 0.18656 0.19767 0.20331 0.21151 0.22553 0.24000 0.24990 0.25428 0.26341 0.26683 0.26927 0.28745 0.30629 0.30946 0.34525 0.34869 0.36250 0.37347 0.37381 0.41302 0.41550 0.42608 0.42926 0.44369 0.46458 0.46960 0.50338 0.50949 0.56487 0.57616 0.60581 0.64015 0.68018 0.68306 0.70968 0.71483 0.80856 0.82043 0.84438 0.86734 0.87736 0.89384 0.90975 0.94385 0.98722 1.00496 1.02612 1.04295 1.04574 1.08129 1.13120 1.13593 1.15811 1.18114 1.25446 1.26703 1.31393 1.42802 1.56360 1.59354 1.70847 1.72156 22.36411 22.36522 22.42455 22.57738 22.59089 22.62652 22.66317 41.45389 41.46658 41.48393 41.49361 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 O O O O C C C C C C C H H H H H H H H H H -0.244370 -0.244376 -0.225550 -0.225550 -0.101753 -0.101793 -0.454437 -0.454485 -0.415843 0.015951 0.015967 0.292589 0.292596 0.244265 0.243179 0.244277 0.243155 0.228676 0.228636 0.209434 0.209433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.244370 -0.244376 -0.225550 -0.225550 0.190836 0.190804 0.033007 0.032947 0.041468 0.225385 0.225400 0.00000 4.52597130e-06 7.66006223e-01 1.60907245e-04 1.04378859e+02 -3.96422809e-03 7.16153242e+01 1.06968017e+00 -7.23280139e-03 7.75267801e+01 -43.1448 -9.8758 -7.1627 -0.0010 -0.0006 0.0008 10.5486 36.1217 54.3693 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 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