Gaussian 09 GINC-KIMIK2080 CBGUSER 000260003 EM64L-G09RevD.01 20-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 172.09389999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31819.inp" -scrdir="/scratch/" chk=000260003.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 000260003 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 26 12 13 27 13 6 7 11 12 8 14 15 9 16 17 10 18 19 10 20 21 22 23 13 24 25 1.3857 0.9933 1.2047 1.3804 0.9945 1.2072 1.5433 1.5498 1.5458 1.5351 1.533 1.1126 1.1066 1.5334 1.108 1.1077 1.5327 1.1128 1.1058 1.5339 1.1063 1.109 1.1064 1.1066 1.4964 1.1136 1.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 7 7 11 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 5 5 5 13 13 24 1 1 2 3 3 4 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 7 11 12 11 12 12 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 13 24 25 24 25 25 2 5 5 4 11 11 112.4699 112.653 111.1163 110.7782 109.6372 108.4788 107.1495 109.5984 112.5881 109.681 109.0588 109.341 109.747 106.2245 112.1978 108.9789 110.0259 109.2334 110.0606 106.1528 111.7582 109.3371 109.6114 109.7828 110.2809 105.8975 111.2059 109.6381 110.151 110.1791 109.5916 105.9414 110.6544 110.1509 109.8709 110.1108 109.8939 106.0593 114.7578 110.1245 109.5881 109.0824 108.228 104.5492 118.5674 110.0608 131.3236 119.3728 108.7114 131.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 26 26 27 27 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 11 11 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 24 24 25 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 2 5 4 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 13 24 25 13 24 25 13 24 25 1 2 1 2 1 2 10 18 19 10 18 19 10 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 3 4 3 4 3 4 2.0986 179.8555 -1.189 178.9821 -51.345 -173.3343 70.7202 -172.0048 66.0059 -49.9395 66.9109 -55.0784 -171.0239 52.19 -68.9126 175.0807 174.1969 53.0943 -62.9124 -67.5583 171.3391 55.3324 -54.437 69.0959 -176.424 -176.6501 -53.1172 61.3629 66.6703 -169.7968 -55.3167 158.2126 -24.4109 -81.0959 96.2806 36.4186 -146.2049 53.9549 -67.7987 176.5301 176.1364 54.3828 -61.2884 -67.7205 170.526 54.8548 -55.4704 -177.5645 66.2312 65.4857 -56.6084 -172.8126 -178.3415 59.5644 -56.6398 -56.1675 65.8204 -177.6955 65.3289 -172.6832 -56.1991 -178.3596 -56.3717 60.1124 56.9243 -65.0872 178.4387 178.7041 56.6926 -59.7815 -65.1026 172.8859 56.4118 174.8227 -4.977 50.7355 -129.0641 -62.4549 117.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5416 LenP2D= 18899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.67D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00351 0.00479 0.00536 0.00619 0.00786 0.01807 0.01933 0.01964 0.02164 0.03671 0.03730 0.03843 0.04133 0.04353 0.04439 0.04530 0.04770 0.04842 0.04947 0.05209 0.05402 0.05441 0.05756 0.06354 0.07759 0.08022 0.08033 0.08205 0.08337 0.08478 0.08592 0.08895 0.09970 0.12033 0.12233 0.13378 0.14017 0.15680 0.15945 0.16380 0.17033 0.20039 0.20813 0.23951 0.25471 0.26285 0.26625 0.27256 0.27564 0.27812 0.28665 0.29018 0.29952 0.30535 0.30793 0.31990 0.32422 0.32476 0.32677 0.32733 0.32868 0.32876 0.32966 0.32995 0.33005 0.33058 0.33280 0.35527 0.44966 0.48350 0.48842 0.49131 0.88047 1.02319 RFO step: Lambda=-3.54259728D-07. 1 2 3 0.00143532 0.00000211 0.00000000 0.00000168 0.00000010 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.66402 1.88024 2.35890 2.64915 1.88213 2.36316 2.94670 2.97038 2.93440 2.90195 2.92487 2.08757 2.09865 2.91841 2.09779 2.09126 2.91982 2.08674 2.09253 2.92307 2.09225 2.09428 2.09913 2.09157 2.86373 2.08916 2.09081 1.89567 1.90512 1.91711 1.93321 1.93415 1.87372 1.88119 1.92275 1.99719 1.90795 1.86562 1.91689 1.89773 1.87398 1.97710 1.86937 1.90814 1.89782 1.93673 1.87042 1.95529 1.90256 1.89826 1.91267 1.92102 1.87206 1.93661 1.90408 1.92248 1.92729 1.90876 1.86325 1.93473 1.91617 1.92078 1.90370 1.92231 1.86479 1.99902 1.91543 1.92366 1.89267 1.86575 1.86179 2.10834 1.94163 2.23149 2.12560 1.93381 2.22362 0.05544 3.13869 -0.01616 3.10800 -0.85631 -3.01434 1.24570 -2.92321 1.20195 -0.82120 1.22039 -0.93763 -2.96078 0.89504 -1.19740 3.06471 2.99832 0.90588 -1.11519 -1.21392 2.97683 0.95575 -1.14730 0.98602 3.03148 3.04283 -1.10703 0.93843 0.99890 3.13222 -1.10551 2.85188 -0.35319 -1.33306 1.74506 0.70623 -2.49884 0.90818 -1.21170 3.03563 3.06140 0.94152 -1.09434 -1.17591 2.98740 0.95155 -0.98299 -3.11014 1.13322 1.09314 -1.03402 -3.07384 -3.13702 1.01901 -1.02081 -0.95459 1.14986 -3.08547 1.15946 -3.01927 -0.97142 -3.06896 -0.96451 1.08334 0.99369 -1.11815 3.12368 3.10723 0.99540 -1.04596 -1.13057 3.04078 0.99942 2.93437 -0.22588 0.78872 -2.37153 -1.21266 1.91027 0.00008 0.00003 0.00007 0.00035 0.00004 -0.00008 0.00002 -0.00007 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00007 0.00013 -0.00001 -0.00006 -0.00001 -0.00019 0.00011 0.00028 -0.00004 -0.00001 0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00005 0.00005 -0.00002 -0.00004 0.00006 -0.00012 0.00006 -0.00003 0.00007 0.00000 -0.00002 0.00006 -0.00005 0.00002 0.00000 0.00000 0.00006 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00014 0.00016 -0.00015 -0.00005 -0.00014 0.00002 -0.00004 0.00006 -0.00003 -0.00006 0.00001 0.00004 0.00035 0.00017 0.00008 -0.00065 -0.00010 -0.00002 -0.00003 -0.00019 -0.00011 -0.00012 -0.00024 -0.00015 -0.00017 0.00014 0.00016 0.00013 0.00023 0.00025 0.00022 0.00033 0.00034 0.00032 0.00033 0.00049 0.00052 0.00031 0.00047 0.00050 0.00027 0.00043 0.00046 0.00131 0.00111 0.00117 0.00097 0.00126 0.00106 0.00000 -0.00001 0.00000 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 -0.00004 -0.00005 -0.00007 -0.00009 -0.00009 -0.00011 0.00007 0.00002 0.00003 0.00007 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00253 -0.00331 -0.00281 -0.00358 -0.00273 -0.00351 0.00019 0.00003 0.00010 0.00078 0.00006 -0.00003 -0.00003 -0.00019 -0.00014 -0.00004 -0.00003 0.00002 0.00000 0.00014 0.00004 -0.00004 0.00010 0.00000 -0.00001 0.00012 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00034 -0.00062 0.00013 0.00013 -0.00041 0.00025 0.00017 -0.00025 -0.00022 -0.00004 0.00006 0.00001 0.00013 0.00009 -0.00012 0.00011 0.00009 -0.00009 -0.00002 0.00003 0.00000 0.00004 -0.00006 -0.00003 -0.00001 0.00005 0.00000 -0.00003 -0.00005 0.00008 -0.00005 0.00006 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0.00001 0.00000 -0.00002 0.00010 -0.00008 0.00002 -0.00029 -0.00064 0.00008 0.00019 -0.00052 0.00031 0.00014 -0.00018 -0.00023 -0.00007 0.00012 -0.00004 0.00015 0.00009 -0.00012 0.00017 0.00010 -0.00013 -0.00003 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00006 0.00009 -0.00005 0.00007 0.00006 -0.00002 -0.00003 -0.00011 0.00006 0.00004 0.00004 0.00035 -0.00015 -0.00023 -0.00022 0.00021 0.00032 -0.00022 -0.00010 -0.00009 -0.00014 0.00023 0.00059 0.00059 -0.00028 -0.00064 -0.00054 -0.00028 -0.00041 -0.00110 -0.00083 -0.00096 -0.00064 -0.00037 -0.00051 0.00045 0.00057 0.00040 0.00092 0.00104 0.00087 0.00095 0.00107 0.00090 0.00134 0.00133 0.00171 0.00093 0.00092 0.00130 0.00068 0.00067 0.00105 0.00078 0.00079 0.00066 0.00068 0.00102 0.00103 0.00019 0.00018 0.00014 -0.00010 -0.00010 -0.00015 0.00008 0.00007 0.00003 0.00002 -0.00007 -0.00011 0.00007 -0.00001 -0.00006 0.00000 -0.00008 -0.00013 0.00010 -0.00001 0.00000 0.00014 0.00003 0.00004 0.00017 0.00005 0.00007 -0.00027 -0.00021 -0.00023 -0.00025 -0.00019 -0.00020 -0.00014 -0.00008 -0.00009 -0.00452 -0.00491 -0.00482 -0.00521 -0.00484 -0.00523 2.66424 1.88030 2.35893 2.65006 1.88218 2.36307 2.94666 2.97000 2.93438 2.90219 2.92480 2.08758 2.09871 2.91857 2.09786 2.09119 2.91989 2.08676 2.09252 2.92317 2.09222 2.09429 2.09914 2.09156 2.86383 2.08908 2.09084 1.89538 1.90448 1.91720 1.93341 1.93363 1.87403 1.88133 1.92257 1.99697 1.90788 1.86574 1.91686 1.89788 1.87407 1.97698 1.86955 1.90823 1.89769 1.93670 1.87044 1.95530 1.90260 1.89821 1.91264 1.92100 1.87210 1.93659 1.90407 1.92242 1.92738 1.90871 1.86332 1.93478 1.91615 1.92076 1.90360 1.92237 1.86483 1.99905 1.91578 1.92351 1.89244 1.86553 1.86200 2.10865 1.94141 2.23140 2.12551 1.93367 2.22385 0.05603 3.13928 -0.01644 3.10736 -0.85686 -3.01462 1.24529 -2.92431 1.20112 -0.82216 1.21976 -0.93800 -2.96129 0.89549 -1.19683 3.06511 2.99924 0.90692 -1.11432 -1.21297 2.97790 0.95665 -1.14596 0.98735 3.03319 3.04376 -1.10611 0.93973 0.99958 3.13289 -1.10445 2.85266 -0.35240 -1.33239 1.74574 0.70725 -2.49781 0.90836 -1.21152 3.03577 3.06130 0.94142 -1.09448 -1.17583 2.98747 0.95157 -0.98297 -3.11021 1.13311 1.09321 -1.03403 -3.07389 -3.13702 1.01893 -1.02093 -0.95449 1.14985 -3.08547 1.15961 -3.01924 -0.97137 -3.06880 -0.96446 1.08341 0.99342 -1.11835 3.12345 3.10698 0.99521 -1.04616 -1.13071 3.04070 0.99933 2.92985 -0.23079 0.78390 -2.37674 -1.21750 1.90504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000036 0.007858 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.590304e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 26 12 13 27 13 6 7 11 12 8 14 15 9 16 17 10 18 19 10 20 21 22 23 13 24 25 1.4097 0.995 1.2483 1.4019 0.996 1.2505 1.5593 1.5719 1.5528 1.5356 1.5478 1.1047 1.1106 1.5444 1.1101 1.1066 1.5451 1.1043 1.1073 1.5468 1.1072 1.1082 1.1108 1.1068 1.5154 1.1055 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 6 6 6 7 7 11 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 5 5 5 13 13 24 1 1 2 3 3 4 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 7 11 12 11 12 12 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 13 24 25 24 25 25 2 5 5 4 11 11 108.6141 109.1555 109.8425 110.765 110.8187 107.3563 107.7842 110.1655 114.4307 109.3174 106.8922 109.83 108.7321 107.371 113.2795 107.1073 109.3281 108.7373 110.9667 107.1669 112.0299 109.0084 108.7621 109.5876 110.0661 107.2611 110.9598 109.096 110.1503 110.4257 109.3639 106.7561 110.8516 109.7885 110.0529 109.0741 110.14 106.8445 114.5353 109.7461 110.2177 108.4422 106.8998 106.6725 120.7989 111.2471 127.8552 121.788 110.7992 127.4041 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 26 26 27 27 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 11 11 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 24 24 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 2 5 4 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 13 24 25 13 24 25 13 24 25 1 2 1 2 1 2 10 18 19 10 18 19 10 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 3 4 3 4 3 3.1762 179.8336 -0.9257 178.0751 -49.0631 -172.7088 71.3732 -167.4876 68.8667 -47.0513 69.9235 -53.7222 -169.6402 51.2819 -68.6061 175.5948 171.7913 51.9032 -63.8959 -69.5523 170.5596 54.7605 -65.7354 56.495 173.6911 174.3413 -63.4282 53.7678 57.2326 179.4631 -63.3409 163.4006 -20.2362 -76.3785 99.9847 40.464 -143.1727 52.0347 -69.4254 173.9287 175.4051 53.945 -62.7008 -67.3745 171.1654 54.5195 -56.3209 -178.198 64.9289 62.6323 -59.2448 -176.1178 -179.7379 58.385 -58.488 -54.694 65.8822 -176.7845 66.4324 -172.9913 -55.658 -175.8387 -55.2624 62.0708 56.9342 -64.0651 178.9737 178.0313 57.0321 -59.9291 -64.777 174.2238 57.2626 168.127 -12.9422 45.1903 -135.8789 -69.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228879 0.000000 4.203803 5.310892 0.000000 3.519828 3.735718 2.235534 0.000000 2.394969 2.499967 3.745148 2.994790 0.000000 3.703593 2.941785 4.238758 3.041929 1.543292 0.000000 3.062436 3.327899 4.842917 4.504322 1.549810 2.550886 0.000000 4.430261 3.018689 5.759283 4.386410 2.559137 1.532969 2.962372 0.000000 3.900971 3.374222 6.211138 5.485484 2.559092 2.965159 1.533408 2.522072 0.000000 4.831308 3.762453 6.494291 5.508507 2.987798 2.537967 2.530988 1.532744 1.533925 0.000000 2.675728 3.639472 2.338854 2.471876 1.545793 2.542406 2.511978 3.915154 3.894409 4.365445 0.000000 1.385698 1.204673 4.353080 3.168880 1.535067 2.516047 2.482207 3.082281 3.040208 3.661604 2.517492 0.000000 3.233666 3.992816 1.380425 1.207188 2.562462 3.007658 3.884646 4.490645 5.109735 5.331332 1.496429 3.098932 0.000000 3.854419 2.954917 3.989423 2.333562 2.185422 1.112562 3.511168 2.171980 3.957999 3.494209 2.835096 2.716131 2.716409 0.000000 4.503638 4.028479 4.159989 3.405135 2.172923 1.106585 2.872595 2.172743 3.424320 2.848287 2.693364 3.468499 3.172786 1.774906 0.000000 3.963380 4.338139 4.834407 4.853207 2.178636 2.857766 1.107985 3.391277 2.167561 2.813616 2.676343 3.445399 4.083347 3.878366 2.737706 0.000000 2.745691 3.606681 5.010591 4.920583 2.191936 3.509552 1.107672 3.965239 2.177958 3.492035 2.773964 2.677835 4.194450 4.347733 3.879346 1.771278 0.000000 4.161794 2.313742 6.119664 4.487240 2.867658 2.172129 3.391818 1.112831 2.811880 2.177681 4.307798 2.792520 4.767529 2.464405 3.085766 4.085943 4.214351 0.000000 5.440888 3.912747 6.299275 4.843639 3.508999 2.170426 3.966204 1.105813 3.485664 2.178791 4.702545 4.078469 5.081373 2.510203 2.471851 4.217831 5.012777 1.770698 0.000000 4.695966 4.383226 7.002862 6.491474 3.512297 3.974081 2.171535 3.485130 1.106322 2.178915 4.677565 4.025528 6.006607 5.012498 4.262446 2.476716 2.508361 3.818082 4.331604 0.000000 3.561798 2.778589 6.562032 5.608274 2.862443 3.380604 2.180094 2.805688 1.108978 2.173374 4.283525 2.740314 5.376596 4.183236 4.100414 3.088660 2.498789 2.638771 3.813852 1.768536 0.000000 5.506750 4.692144 6.549996 5.829699 3.400794 2.838208 2.822713 2.177541 2.178067 1.106356 4.526249 4.409082 5.528729 3.852595 2.703083 2.653649 3.830712 3.095042 2.497685 2.498850 3.090573 0.000000 5.606012 4.275563 7.559836 6.436641 3.995899 3.493871 3.489576 2.174112 2.175444 1.106556 5.431988 4.423557 6.357300 4.325297 3.848921 3.817172 4.330334 2.488094 2.517369 2.515367 2.486040 1.767999 0.000000 3.698604 4.582397 2.526005 3.196669 2.194120 2.869040 2.695594 4.223258 4.113642 4.473194 1.113616 3.483307 2.137535 3.331294 2.577509 2.380876 3.050994 4.849600 4.897111 4.739571 4.745102 4.358599 5.577822 0.000000 2.302734 3.914223 2.607349 3.141706 2.192375 3.511813 2.758393 4.741013 4.215763 5.009908 1.120543 2.721063 2.131649 3.825970 3.750630 3.017267 2.552096 5.005718 5.633736 4.868917 4.482921 5.235926 6.036368 1.767119 0.000000 0.993271 2.345859 4.925011 4.079005 3.289580 4.466168 3.917279 5.030500 4.537635 5.475476 3.630458 1.989684 3.988121 4.498503 5.355388 4.882282 3.539108 4.564041 6.020532 5.306939 3.985290 6.257361 6.129060 4.676405 3.219950 0.000000 4.848474 5.826517 0.994550 2.359494 4.530092 4.852557 5.742800 6.358650 7.051803 7.239698 3.238210 4.991254 1.988025 4.401467 4.793266 5.771438 5.939756 6.659292 6.803451 7.894739 7.349932 7.318247 8.279415 3.471926 3.522976 5.454639 0.000000 1.2735910 0.5740035 0.5310751 -10.03275 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85944 0.94634 0.88362 1.21842 1.03031 1.22076 0.45608 0.25059 0.45105 1.13244 0.85920 0.97322 0.83031 1.08614 1.25276 1.07777 0.35169 0.38525 0.24222 1.13231 0.85943 0.94892 0.88319 1.00920 1.24517 1.21193 0.21762 0.49248 0.42274 1.13244 0.85922 0.97268 0.83897 1.28780 1.04482 1.08159 0.43447 0.36561 0.19007 1.17431 0.81394 0.72456 0.52147 0.87286 0.84598 0.88139 -0.04111 -0.02016 -0.09560 1.17425 0.81417 0.71757 0.67088 0.90449 0.87443 0.89599 0.12317 0.17002 0.15869 1.17428 0.81413 0.72172 0.65611 0.86396 0.92745 0.87294 0.05926 0.23586 0.14877 1.17425 0.81423 0.71859 0.64492 0.84900 0.93648 0.88739 0.05512 0.22193 0.14160 1.17426 0.81422 0.72037 0.63764 0.87109 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AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312492 0.000000 4.314322 5.321363 0.000000 3.219274 3.453859 2.318629 0.000000 2.431998 2.503817 3.794906 2.961850 0.000000 3.779549 2.925080 4.300083 3.259030 1.559329 0.000000 3.069872 3.385474 4.915750 4.480392 1.571856 2.562455 0.000000 4.548731 3.096278 5.841784 4.599811 2.612186 1.547774 2.985113 0.000000 3.937105 3.481506 6.298263 5.503324 2.602796 2.985482 1.544357 2.545868 0.000000 4.909823 3.869394 6.576242 5.667973 3.041473 2.564564 2.546908 1.545103 1.546823 0.000000 2.757295 3.666668 2.402184 2.482457 1.552819 2.561186 2.517585 3.956195 3.920405 4.390643 0.000000 1.409737 1.248277 4.376172 2.906292 1.535646 2.547909 2.510669 3.192791 3.119365 3.764635 2.532498 0.000000 3.186903 3.929118 1.401872 1.250530 2.581101 3.139147 3.910960 4.636000 5.171752 5.450600 1.515422 3.029773 0.000000 3.949436 2.897516 4.055239 2.632807 2.188954 1.104694 3.517664 2.185406 3.972362 3.515541 2.868899 2.734945 2.874639 0.000000 4.546854 4.010128 4.186756 3.712339 2.161304 1.110560 2.854224 2.175540 3.423966 2.858097 2.655600 3.476303 3.310757 1.785007 0.000000 3.966278 4.370590 4.876115 4.886280 2.174774 2.834684 1.110104 3.368893 2.172279 2.796245 2.638035 3.453920 4.107410 3.850520 2.676788 0.000000 2.720620 3.680933 5.074060 4.783885 2.201559 3.519144 1.106647 3.998474 2.198361 3.515400 2.773388 2.694630 4.161126 4.354217 3.852880 1.783871 0.000000 4.318955 2.431305 6.225197 4.630435 2.928887 2.174476 3.423891 1.104257 2.837237 2.179615 4.379017 2.939175 4.905670 2.470056 3.080961 4.075323 4.268786 0.000000 5.566123 3.996871 6.348109 5.141357 3.545694 2.173538 3.973529 1.107320 3.507001 2.188047 4.715331 4.188520 5.235843 2.524315 2.456744 4.166171 5.031025 1.780785 0.000000 4.703425 4.496999 7.077486 6.494891 3.548098 3.996059 2.174772 3.510293 1.107170 2.194049 4.685756 4.093012 6.050790 5.027699 4.262468 2.489342 2.516097 3.845071 4.354146 0.000000 3.605415 2.900127 6.653059 5.544120 2.895367 3.383268 2.189162 2.822046 1.108246 2.181205 4.322232 2.825240 5.414378 4.181562 4.088560 3.095312 2.533504 2.664478 3.840419 1.778069 0.000000 5.554409 4.776076 6.596478 6.034874 3.431579 2.860789 2.814322 2.187091 2.179352 1.110813 4.509194 4.482253 5.639814 3.871444 2.707415 2.605811 3.821509 3.095760 2.496075 2.503160 3.092814 0.000000 5.695749 4.409137 7.646068 6.594737 4.053111 3.520546 3.508352 2.187498 2.190128 1.106812 5.463900 4.544071 6.480513 4.349328 3.862323 3.805254 4.361582 2.491808 2.541792 2.536115 2.503322 1.780863 0.000000 3.813444 4.570691 2.542367 3.236031 2.189392 2.771263 2.770215 4.152721 4.160911 4.446438 1.105536 3.491552 2.139789 3.213533 2.400200 2.423862 3.173941 4.811084 4.759291 4.800244 4.799896 4.287915 5.552951 0.000000 2.478502 4.045481 2.705005 3.090399 2.196104 3.521835 2.695757 4.776135 4.195341 4.989341 1.106411 2.808377 2.120252 3.886733 3.666157 2.874214 2.490129 5.109859 5.638308 4.805119 4.520272 5.138791 6.031364 1.774321 0.000000 0.994978 2.370661 5.028607 3.688608 3.294338 4.494365 3.916730 5.104012 4.554339 5.522718 3.702890 1.967936 3.911785 4.538999 5.363810 4.882923 3.533526 4.674313 6.107066 5.307325 4.006760 6.281093 6.189108 4.779899 3.425437 0.000000 4.844824 5.727353 0.995979 2.390613 4.533064 4.906722 5.779254 6.430080 7.102840 7.313065 3.270271 4.919334 1.968126 4.458749 4.858880 5.807446 5.946935 6.727686 6.865952 7.939065 7.380183 7.383834 8.353928 3.488956 3.583257 5.425301 0.000000 1.2647779 0.5623429 0.5181725 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5401 LenP2D= 18801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.095125096758 -651.217376742082 -0.122251645324 -651.322053213442 -0.104676471359 -650.483154205414 0.838899008028 -651.376345938466 -0.893191733052 -651.460761558477 -0.084415620011 -651.465235071640 -0.004473513163 -651.465393104127 -0.000158032487 -651.465406597668 -0.000013493541 -651.465408847287 -0.000002249619 -651.465726558886 -0.000317711599 -651.465727169281 -0.000000610394 -651.465727034146 0.000000135134 -651.465727422138 -0.000000387992 -651.465727452073 -0.000000029936 -651.465727452882 -0.000000000809 -651.465727452990 -0.000000000108 -651.465727453015 -0.000000000026 -651.465727453011 0.000000000004 -651.465727453 19 6.489916582377e+02 -3.281158307405e+03 1.102521251473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26626647e-01 -1.55633706e-01 9.74233774e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017332301 0.010461400 0.021775516 0.033100437 0.015163840 -0.061848849 -0.018387049 -0.008225880 0.023044092 0.005434770 0.013808723 -0.069119906 -0.007495937 -0.000778975 -0.003426533 -0.003223476 -0.002598125 -0.011523144 0.003150787 0.003213545 0.007748693 0.004547422 0.000711786 -0.010471238 0.006659383 0.003914649 0.003962834 0.007683854 -0.000299572 -0.003661520 0.009889115 0.006237667 0.015490117 -0.024669351 -0.015252120 0.044365450 -0.006555748 -0.009031118 0.049714372 0.003529083 0.000481480 0.004779269 0.000748610 -0.001006683 0.003272673 -0.000781321 -0.002205300 -0.001535902 -0.001486409 -0.000057808 -0.000404625 -0.000166557 -0.004263387 0.003700607 -0.000178655 -0.002051817 0.000224682 -0.000057718 -0.000152821 0.001198314 -0.000213861 -0.000791328 -0.000569059 -0.001178940 -0.001979353 0.002221319 0.000629365 0.000354603 -0.000204006 -0.000705063 0.001498295 -0.005538987 0.000391392 -0.006615293 -0.007156987 0.003254413 -0.001808139 -0.003089081 0.003413755 0.001271731 -0.002948101 0.069119906 0.015157832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.478328837087 -651.478376209483 -0.000047372396 -651.478376107448 0.000000102035 -651.478376343828 -0.000000236380 -651.478376625710 -0.000000281882 -651.478376640159 -0.000000014449 -651.478376640265 -0.000000000106 -651.478376640315 -0.000000000050 -651.478376640345 -0.000000000030 -651.478376640 9 6.484034175576e+02 -3.263378226096e+03 1.094006308517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816316 -18.806778 -18.773894 -18.763171 -10.044867 -10.033393 -9.939606 -9.924943 -9.906131 -9.893843 -9.892705 -9.887708 -9.881337 -1.023336 -1.012729 -0.942989 -0.932437 -0.776548 -0.716799 -0.671624 -0.660474 -0.599720 -0.563368 -0.552906 -0.521229 -0.496825 -0.452724 -0.433654 -0.426299 -0.425449 -0.410779 -0.408684 -0.395029 -0.387160 -0.368556 -0.357506 -0.351015 -0.341656 -0.332559 -0.328693 -0.321914 -0.316035 -0.299604 -0.284048 -0.278997 -0.270052 -0.266041 -0.261634 -0.238929 -0.225483 -0.057493 -0.048728 0.032531 0.039597 0.083364 0.093153 0.101274 0.108441 0.120467 0.123763 0.128692 0.138510 0.144110 0.157874 0.163022 0.168468 0.177816 0.182237 0.187288 0.195465 0.202045 0.205478 0.214432 0.221268 0.231107 0.238130 0.247007 0.259936 0.273743 0.282595 0.301152 0.309449 0.326696 0.336087 0.337105 0.352105 0.360681 0.372661 0.378849 0.387378 0.418618 0.427381 0.438624 0.449253 0.452700 0.460089 0.486762 0.503133 0.507705 0.512888 0.525055 0.557084 0.565897 0.577755 0.609736 0.627429 0.639357 0.671859 0.696553 0.720735 0.744579 0.761913 0.780140 0.815765 0.823035 0.847491 0.856337 0.874710 0.890134 0.908106 0.933530 0.947727 0.985690 1.003009 1.006451 1.029114 1.051658 1.069577 1.091899 1.113129 1.140124 1.152871 1.180162 1.186378 1.210797 1.235351 1.244120 1.317448 1.409619 1.440860 1.460600 1.567488 1.652772 1.726263 1.778106 22.365900 22.449550 22.518360 22.606005 22.616941 22.652752 22.676602 22.685950 22.696452 41.448582 41.476185 41.540735 41.569976 29.115966 29.115940 29.116862 29.116459 15.957388 15.956799 15.958487 15.954643 15.957284 15.957276 15.957922 15.958512 15.957731 2.506008 2.509916 2.855801 2.857865 1.378635 1.409942 1.399256 1.599562 1.647946 1.830845 1.356688 1.608088 1.376529 1.509580 1.339742 1.836324 1.422987 1.924308 1.694826 1.512418 1.117217 1.492486 1.559249 1.898287 1.933158 1.200893 1.500212 1.444434 1.694445 1.150494 2.127142 1.799235 1.827598 1.604445 1.441600 2.384975 2.367307 2.258011 2.317850 1.576200 1.537287 1.261124 1.157102 1.369850 1.255002 1.505585 1.381949 1.297005 1.592965 1.595783 1.386873 1.787017 1.465131 1.412383 1.497104 1.436968 1.577591 1.504243 1.268749 1.356527 1.378488 1.252856 1.432856 1.807019 1.590792 1.507671 1.289573 1.627845 1.734117 1.639240 1.789965 1.712608 1.555252 1.508108 1.607596 2.306895 2.238127 1.738038 2.320395 2.482936 2.378813 2.334859 2.723073 2.194848 2.405802 2.697187 2.332676 2.476656 2.071229 1.980265 2.117944 2.517720 2.625733 2.441658 2.291770 2.095273 2.558682 2.122197 2.672958 2.662284 2.782113 2.683567 2.759971 2.913210 2.748275 2.838074 2.962899 2.964743 2.895965 2.991032 2.893693 2.990399 2.962136 2.831685 2.897728 2.812554 2.624561 2.653623 2.723216 2.762612 2.713549 2.946329 2.895008 2.789677 2.729108 2.931684 3.016690 2.920995 4.846646 4.917083 5.251363 5.270246 57.407779 57.398349 57.414684 57.409390 57.412055 57.398950 57.366203 57.386801 57.387540 105.854709 105.851970 105.840956 105.839149 6.484034175576D+02 PT1696.100S 2018-02-20T13:13:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.448916 -0.190982 -0.422990 -0.207681 0.322358 -0.503658 -0.474487 -0.443512 -0.426870 -0.385466 -0.583964 0.119952 0.173798 0.265462 0.198429 0.208626 0.223596 0.257762 0.195729 0.201256 0.223069 0.185972 0.206147 0.260196 0.293037 0.377471 0.375667 0.00000 -10.03339 -9.93961 -9.92494 -9.90613 -9.89384 -9.89270 -9.88771 -9.88134 -1.02334 -1.01273 -0.94299 -0.93244 -0.77655 -0.71680 -0.67162 -0.66047 -0.59972 -0.56337 -0.55291 -0.52123 -0.49683 -0.45272 -0.43365 -0.42630 -0.42545 -0.41078 -0.40868 -0.39503 -0.38716 -0.36856 -0.35751 -0.35101 -0.34166 -0.33256 -0.32869 -0.32191 -0.31603 -0.29960 -0.28405 -0.27900 -0.27005 -0.26604 -0.26163 -0.23893 -0.22548 -0.05749 -0.04873 0.03253 0.03960 0.08336 0.09315 0.10127 0.10844 0.12047 0.12376 0.12869 0.13851 0.14411 0.15787 0.16302 0.16847 0.17782 0.18224 0.18729 0.19546 0.20204 0.20548 0.21443 0.22127 0.23111 0.23813 0.24701 0.25994 0.27374 0.28260 0.30115 0.30945 0.32670 0.33609 0.33710 0.35210 0.36068 0.37266 0.37885 0.38738 0.41862 0.42738 0.43862 0.44925 0.45270 0.46009 0.48676 0.50313 0.50771 0.51289 0.52505 0.55708 0.56590 0.57775 0.60974 0.62743 0.63936 0.67186 0.69655 0.72074 0.74458 0.76191 0.78014 0.81576 0.82303 0.84749 0.85634 0.87471 0.89013 0.90811 0.93353 0.94773 0.98569 1.00301 1.00645 1.02911 1.05166 1.06958 1.09190 1.11313 1.14012 1.15287 1.18016 1.18638 1.21080 1.23535 1.24412 1.31745 1.40962 1.44086 1.46060 1.56749 1.65277 1.72626 1.77811 22.36590 22.44955 22.51836 22.60601 22.61694 22.65275 22.67660 22.68595 22.69645 41.44858 41.47618 41.54074 41.56998 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81632 -18.80678 -18.77389 -18.76317 -10.04487 -10.03339 -9.93961 -9.92494 -9.90613 -9.89384 -9.89270 -9.88771 -9.88134 -1.02334 -1.01273 -0.94299 -0.93244 -0.77655 -0.71680 -0.67162 -0.66047 -0.59972 -0.56337 -0.55291 -0.52123 -0.49683 -0.45272 -0.43365 -0.42630 -0.42545 -0.41078 -0.40868 -0.39503 -0.38716 -0.36856 -0.35751 -0.35101 -0.34166 -0.33256 -0.32869 -0.32191 -0.31603 -0.29960 -0.28405 -0.27900 -0.27005 -0.26604 -0.26163 -0.23893 -0.22548 -0.05749 -0.04873 0.03253 0.03960 0.08336 0.09315 0.10127 0.10844 0.12047 0.12376 0.12869 0.13851 0.14411 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6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85937 0.95096 0.89642 1.22181 1.02717 1.19723 0.46571 0.25220 0.43882 1.13253 0.85914 0.97621 0.85397 1.06566 1.26048 1.05270 0.36667 0.40906 0.24663 1.13237 0.85935 0.95416 0.89417 1.01062 1.23142 1.20089 0.22806 0.47801 0.42788 1.13254 0.85915 0.97647 0.86193 1.28056 1.04675 1.04778 0.44253 0.35666 0.22564 1.17436 0.81394 0.72437 0.53443 0.86314 0.84353 0.87544 -0.03071 -0.01400 -0.08060 1.17429 0.81417 0.71966 0.66854 0.89647 0.86824 0.89487 0.12592 0.16246 0.14795 1.17431 0.81414 0.72185 0.66453 0.85680 0.92642 0.86681 0.06296 0.21620 0.15121 1.17427 0.81424 0.72035 0.64295 0.84162 0.93609 0.88585 0.05654 0.21389 0.14245 1.17428 0.81423 0.72058 0.64235 0.86579 0.89597 0.89790 0.10623 0.15927 0.13912 1.17431 0.81428 0.72301 0.62462 0.89701 0.88124 0.87421 0.15172 0.14267 0.09996 1.17423 0.81409 0.72399 0.68785 0.84707 0.94532 0.89999 0.07526 0.22025 0.16892 1.17472 0.81379 0.80899 0.27317 0.72306 0.87349 0.80984 0.15953 0.13401 0.09423 1.17470 0.81389 0.81089 0.24595 0.84981 0.72015 0.84345 0.10588 0.15805 0.09805 0.51192 0.23824 0.51364 0.30045 0.51255 0.28850 0.51325 0.26104 0.51069 0.23495 0.51483 0.29224 0.51435 0.28682 0.51329 0.26599 0.51355 0.30567 0.51515 0.27785 0.50643 0.23737 0.50245 0.21321 0.47212 0.14895 0.47259 0.14857 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.442043 -0.223045 -0.416950 -0.230005 0.296109 -0.472569 -0.455225 -0.428255 -0.415724 -0.383023 -0.556963 0.135165 0.179185 0.249839 0.185915 0.198953 0.225712 0.254361 0.192934 0.198825 0.220719 0.180773 0.207001 0.256192 0.284344 0.378933 0.378842 0.00000 -7.92039613e-02 -3.49227805e-01 9.93604335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2013 -0.8876 2.5255 2.6845 -70.7478 -72.2549 -84.1843 -0.4933 1.1770 3.3838 4.9812 3.4741 -8.4553 -0.4933 1.1770 3.3838 -67.2414 36.3994 3.6552 -17.3593 -5.9718 -4.2565 3.6178 -3.9023 -0.9753 -2.3471 -1620.5823 -541.5168 -524.2326 74.9243 61.4976 -35.9378 7.9167 50.2481 18.6037 -416.6376 -441.8408 -211.1091 22.8599 32.3390 -11.8549 0 -651.4783766 6.924E-9 7.276E-5 3.7034172,2.5829034,-6.2863205,-0.3667802,0.8750868,2.5157871 C01 [X(C9H14O4)] -0.079204 -0.3492278 0.9936043 @ -0.000036787 0.000001851 0.000145142 0.000055297 0.000001760 -0.000054938 -0.000252273 -0.000178684 0.000234745 -0.000046422 -0.000016162 0.000079017 0.000053924 0.000011028 0.000102029 0.000022786 -0.000014504 -0.000027258 -0.000091569 0.000003687 -0.000029108 -0.000048059 0.000017093 -0.000021688 0.000047714 0.000001397 0.000018601 0.000024996 -0.000019437 -0.000020536 0.000030571 0.000042073 0.000070695 0.000048333 -0.000031705 -0.000051601 0.000261064 0.000199516 -0.000272037 -0.000002059 0.000031767 -0.000002942 -0.000002748 -0.000010456 -0.000015124 0.000012030 -0.000029827 0.000003077 0.000011159 -0.000031616 -0.000013480 0.000000128 0.000021206 -0.000001809 -0.000012945 0.000005477 -0.000007746 -0.000004139 -0.000023242 -0.000008384 -0.000002213 -0.000013517 -0.000006120 -0.000012216 -0.000005971 -0.000014914 -0.000012159 -0.000011637 -0.000015338 -0.000041775 -0.000004563 -0.000023631 -0.000008421 -0.000006680 -0.000001833 0.000013677 0.000015111 -0.000013932 -0.000007893 0.000046036 -0.000050889 172.09389999999996 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000260003 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5608.inp" -scrdir="/scratch/" chk=000260003-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 000260003 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 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 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| 0.000308 0.000101 0.016899 0.005763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.4901183869 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312493 0.000000 4.314322 5.321362 0.000000 3.219275 3.453859 2.318629 0.000000 2.431998 2.503817 3.794906 2.961850 0.000000 3.779549 2.925079 4.300082 3.259029 1.559328 0.000000 3.069871 3.385474 4.915750 4.480392 1.571856 2.562455 0.000000 4.548732 3.096278 5.841785 4.599812 2.612186 1.547775 2.985114 0.000000 3.937104 3.481506 6.298263 5.503324 2.602796 2.985482 1.544357 2.545868 0.000000 4.909823 3.869395 6.576242 5.667973 3.041473 2.564565 2.546908 1.545104 1.546822 0.000000 2.757295 3.666668 2.402185 2.482457 1.552820 2.561185 2.517585 3.956196 3.920405 4.390643 0.000000 1.409737 1.248278 4.376172 2.906291 1.535646 2.547908 2.510669 3.192792 3.119365 3.764635 2.532497 0.000000 3.186903 3.929118 1.401872 1.250529 2.581101 3.139146 3.910960 4.636000 5.171752 5.450600 1.515422 3.029773 0.000000 3.949436 2.897515 4.055239 2.632807 2.188954 1.104695 3.517664 2.185406 3.972362 3.515542 2.868900 2.734945 2.874638 0.000000 4.546855 4.010128 4.186757 3.712339 2.161304 1.110560 2.854224 2.175540 3.423966 2.858097 2.655601 3.476304 3.310757 1.785008 0.000000 3.966279 4.370591 4.876116 4.886280 2.174775 2.834684 1.110105 3.368894 2.172279 2.796246 2.638036 3.453921 4.107410 3.850521 2.676789 0.000000 2.720620 3.680934 5.074061 4.783885 2.201560 3.519144 1.106647 3.998475 2.198362 3.515400 2.773388 2.694631 4.161126 4.354218 3.852881 1.783871 0.000000 4.318955 2.431305 6.225196 4.630435 2.928886 2.174476 3.423891 1.104257 2.837236 2.179615 4.379017 2.939175 4.905670 2.470056 3.080960 4.075323 4.268786 0.000000 5.566123 3.996870 6.348109 5.141358 3.545694 2.173539 3.973529 1.107319 3.507001 2.188048 4.715331 4.188520 5.235843 2.524316 2.456744 4.166171 5.031025 1.780785 0.000000 4.703425 4.496999 7.077485 6.494891 3.548098 3.996058 2.174772 3.510292 1.107170 2.194048 4.685755 4.093012 6.050790 5.027699 4.262467 2.489341 2.516097 3.845070 4.354145 0.000000 3.605415 2.900128 6.653059 5.544120 2.895366 3.383268 2.189162 2.822046 1.108245 2.181204 4.322232 2.825241 5.414378 4.181562 4.088560 3.095312 2.533504 2.664478 3.840419 1.778068 0.000000 5.554408 4.776076 6.596478 6.034874 3.431579 2.860789 2.814322 2.187091 2.179352 1.110814 4.509193 4.482253 5.639813 3.871444 2.707415 2.605811 3.821509 3.095759 2.496075 2.503160 3.092814 0.000000 5.695749 4.409138 7.646069 6.594737 4.053111 3.520547 3.508353 2.187498 2.190128 1.106812 5.463901 4.544071 6.480513 4.349329 3.862324 3.805255 4.361583 2.491808 2.541792 2.536115 2.503322 1.780864 0.000000 3.813443 4.570690 2.542368 3.236031 2.189392 2.771263 2.770215 4.152721 4.160911 4.446438 1.105536 3.491551 2.139790 3.213534 2.400201 2.423862 3.173941 4.811083 4.759291 4.800243 4.799896 4.287915 5.552952 0.000000 2.478502 4.045480 2.705005 3.090398 2.196105 3.521835 2.695757 4.776136 4.195341 4.989342 1.106411 2.808376 2.120252 3.886733 3.666158 2.874215 2.490129 5.109858 5.638309 4.805119 4.520272 5.138792 6.031365 1.774322 0.000000 0.994978 2.370662 5.028607 3.688608 3.294338 4.494364 3.916730 5.104013 4.554338 5.522718 3.702889 1.967936 3.911785 4.538999 5.363811 4.882923 3.533525 4.674312 6.107065 5.307324 4.006760 6.281093 6.189108 4.779898 3.425436 0.000000 4.844825 5.727353 0.995979 2.390613 4.533065 4.906722 5.779254 6.430081 7.102840 7.313066 3.270272 4.919334 1.968126 4.458749 4.858880 5.807447 5.946936 6.727687 6.865952 7.939065 7.380183 7.383834 8.353929 3.488957 3.583257 5.425301 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,8,9,6,7,11,13,12,5,3,4,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s2s5;s3s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2647781 0.5623429 0.5181724 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= 5671 NPrTT= 28756 LenC2= 5401 LenP2D= 18801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.105246667687 -651.217731714326 -0.112485046638 -651.278965945588 -0.061234231262 -650.646644947369 0.632320998219 -651.429214513826 -0.782569566456 -651.461608468314 -0.032393954488 -651.477821914591 -0.016213446278 -651.478113877533 -0.000291962942 -651.478124119166 -0.000010241633 -651.478129705116 -0.000005585950 -651.478301846714 -0.000172141597 -651.478301963639 -0.000000116925 -651.478302076810 -0.000000113171 -651.478302286779 -0.000000209969 -651.478302317918 -0.000000031139 -651.478302318399 -0.000000000480 -651.478302318444 -0.000000000045 -651.478302318483 -0.000000000039 -651.478302318473 0.000000000011 -651.478302318 19 6.484037606953e+02 -3.263378582018e+03 1.094006400617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.20D+02 2.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 2.40D+01 1.34D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 6.69D-02 4.08D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 2.94D-05 4.99D-04. 47 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 3.02D-09 6.86D-06. 5 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 2.62D-13 4.73D-08. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 1.72D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.195 0.322 96.021 -3.046 -3.147 98.506 168.356 5.575 164.694 -18.860 -22.861 194.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.700S 2018-02-20T13:18:10.000+01:00 -18.81632 -18.80677 -18.77390 -18.76317 -10.04487 -10.03339 -9.93960 -9.92494 -9.90613 -9.89383 -9.89270 -9.88770 -9.88133 -1.02334 -1.01273 -0.94300 -0.93243 -0.77654 -0.71679 -0.67162 -0.66048 -0.59972 -0.56337 -0.55290 -0.52123 -0.49682 -0.45273 -0.43365 -0.42630 -0.42544 -0.41078 -0.40868 -0.39503 -0.38716 -0.36855 -0.35751 -0.35102 -0.34166 -0.33257 -0.32869 -0.32191 -0.31604 -0.29960 -0.28405 -0.27900 -0.27005 -0.26604 -0.26163 -0.23893 -0.22548 -0.05749 -0.04873 0.03253 0.03960 0.08337 0.09317 0.10127 0.10845 0.12047 0.12377 0.12871 0.13851 0.14412 0.15787 0.16302 0.16847 0.17782 0.18225 0.18730 0.19546 0.20205 0.20549 0.21444 0.22127 0.23110 0.23813 0.24701 0.25994 0.27375 0.28261 0.30115 0.30947 0.32670 0.33609 0.33712 0.35213 0.36072 0.37267 0.37887 0.38738 0.41865 0.42738 0.43864 0.44928 0.45271 0.46010 0.48678 0.50313 0.50771 0.51289 0.52508 0.55707 0.56588 0.57777 0.60974 0.62743 0.63937 0.67188 0.69656 0.72074 0.74457 0.76190 0.78017 0.81575 0.82304 0.84750 0.85636 0.87473 0.89013 0.90813 0.93355 0.94774 0.98568 1.00301 1.00647 1.02911 1.05166 1.06959 1.09190 1.11313 1.14013 1.15288 1.18017 1.18638 1.21079 1.23536 1.24412 1.31746 1.40962 1.44086 1.46061 1.56749 1.65277 1.72627 1.77812 22.36590 22.44955 22.51837 22.60601 22.61695 22.65276 22.67661 22.68596 22.69646 41.44857 41.47619 41.54073 41.56998 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.442078 -0.223034 -0.416951 -0.230025 0.295983 -0.472060 -0.455287 -0.428693 -0.415356 -0.382907 -0.557001 0.135221 0.179233 0.249750 0.185756 0.198951 0.225699 0.254426 0.192982 0.198744 0.220611 0.180718 0.206984 0.256200 0.284353 0.378934 0.378846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.063143 -0.223034 -0.038105 -0.230025 0.295983 -0.036553 -0.030637 0.018715 0.004000 0.004795 -0.016448 0.135221 0.179233 0.00000 -1.51595434e-01 -4.42005787e-01 9.47273957e-01 1.17195210e+02 3.22203471e-01 9.60209301e+01 -3.04609114e+00 -3.14685290e+00 9.85056044e+01 -14.5151 -3.3924 -0.0011 -0.0010 -0.0009 10.3602 35.7565 63.8427 81.2813 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 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 35.7448 63.8407 81.2747 105.3146 123.9300 171.0019 229.6877 255.5034 285.8408 308.2488 317.6125 356.0909 401.7318 440.6141 479.7359 496.6280 519.2172 566.7586 579.1206 638.4606 645.7203 684.2757 731.2485 781.1831 805.0345 839.6583 861.5972 865.4425 925.1132 932.7214 963.3439 969.1415 1025.4266 1052.4199 1064.3579 1069.6634 1106.3187 1110.5878 1145.7613 1161.5821 1185.9474 1229.0298 1251.3060 1259.8287 1267.8524 1280.9306 1315.5950 1321.3753 1339.4504 1343.5692 1345.2842 1359.5236 1364.0004 1424.3263 1457.2288 1460.4216 1469.3129 1471.2664 1477.2860 1656.9926 1668.0652 2959.4264 2963.6750 2968.4195 2980.7317 2995.2816 3006.8628 3029.9889 3034.4991 3043.4973 3054.5657 3062.6971 3069.5199 3511.0987 3521.2836 8.4551 6.7888 6.8019 3.7216 5.1602 2.8738 3.6588 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