Gaussian 09 GINC-KIMIK2027 CBGUSER 000094610 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 419.0731415999997 0 1 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16313.inp" -scrdir="/scratch/" chk=000094610.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094610 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 16 16 17 18 18 20 22 24 25 25 25 18 19 19 20 20 21 21 21 22 22 24 26 26 18 20 19 24 23 25 23 19 21 22 23 26 27 28 29 1.3621 1.3572 1.3584 1.3543 1.3564 1.3512 1.3505 1.3506 1.3609 1.361 1.3527 1.3496 1.3494 1.4303 1.4209 1.4253 1.3788 1.363 1.4311 1.2244 1.5219 1.5173 1.5143 1.5065 1.3347 1.0932 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 23 1 1 1 14 14 19 2 2 2 3 3 15 4 4 4 5 5 14 6 6 6 7 7 8 9 9 9 10 10 20 16 16 17 11 11 15 16 16 16 27 27 28 12 12 13 14 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 24 25 14 19 21 19 21 21 3 15 18 15 18 18 5 14 22 14 22 22 7 8 18 8 18 18 10 20 23 20 23 23 17 22 22 15 26 26 27 28 29 28 29 29 13 24 24 115.6571 112.966 115.4895 110.0718 107.6785 108.5115 108.0856 109.2808 113.186 107.5553 109.3953 109.7309 109.2286 109.231 111.6091 107.6169 110.1128 110.2417 108.6615 109.3034 110.8285 107.6669 107.406 111.0645 107.4258 111.7278 111.3388 106.0662 108.5727 111.3013 108.6787 110.5644 111.4696 126.1821 110.106 123.6973 121.012 118.2261 120.7619 108.1203 110.2637 110.2252 108.7277 108.7236 110.713 119.8208 120.3256 119.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 18 18 18 24 24 24 19 19 25 25 23 23 23 1 1 1 14 14 14 21 21 21 1 1 1 14 14 14 19 19 19 4 4 4 5 5 5 14 14 14 9 9 10 10 20 20 11 11 15 15 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 18 18 18 20 20 20 19 19 19 24 24 23 23 25 25 25 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 1 19 21 4 5 22 2 3 18 11 26 17 22 27 28 29 2 3 15 2 3 15 2 3 15 6 7 8 6 7 8 6 7 8 9 10 23 9 10 23 9 10 23 16 17 16 17 16 17 12 13 12 13 -2.654 -120.0051 116.4196 57.7517 -59.8854 179.9958 58.3706 -59.1111 -179.9997 0.0785 -179.9988 0.001 178.6497 179.9318 61.1858 -61.3493 -178.6355 -60.9581 59.9291 -59.7529 57.9245 178.8117 61.4289 179.1063 -60.0065 -59.4537 60.7832 -179.0986 -179.4905 -59.2536 60.8647 60.0046 -179.7585 -59.6402 -60.7816 -175.7284 62.1717 57.3142 -57.6326 -179.7325 177.0495 62.1027 -59.9972 32.6924 -148.6185 150.308 -31.0029 -88.687 90.0021 -0.0687 179.9633 -179.9935 0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 174 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 29 29 29 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= 13203 NPrTT= 71431 LenC2= 10480 LenP2D= 32774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.70D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00307 0.00496 0.00533 0.00610 0.00777 0.01080 0.01306 0.01494 0.02208 0.02766 0.03253 0.04297 0.04346 0.05329 0.05773 0.07412 0.07927 0.08023 0.08067 0.08612 0.08730 0.08978 0.09017 0.10357 0.10647 0.10831 0.14916 0.15247 0.16007 0.16040 0.17624 0.17674 0.18744 0.20149 0.20883 0.21047 0.21310 0.21885 0.22756 0.23520 0.24787 0.24839 0.24906 0.24962 0.25025 0.25156 0.25369 0.25945 0.25994 0.26008 0.26985 0.27441 0.29997 0.31086 0.31295 0.31692 0.34302 0.34336 0.34424 0.36901 0.38626 0.41231 0.44330 0.46574 0.49585 0.49912 0.52330 0.52496 0.52773 0.53290 0.53602 0.54188 0.54549 0.54653 0.54811 0.55112 0.55277 0.56628 0.62231 0.93432 RFO step: Lambda=-5.29615506D-08. 1 2 3 0.00220466 0.00000227 0.00000000 0.00000118 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.68541 2.67679 2.67685 2.66409 2.67127 2.63834 2.63974 2.64883 2.68799 2.66096 2.62042 2.58854 2.58908 2.71288 2.68461 2.67930 2.64010 2.59422 2.81542 2.34351 2.97094 2.98187 2.96868 2.94363 2.55026 2.07356 2.08244 2.08281 2.15739 2.07010 2.02859 1.97372 1.87896 1.87155 1.86838 1.87243 2.00176 1.84458 1.94878 1.93294 1.94114 1.90711 1.88925 1.85327 1.95682 1.94455 1.94889 1.92155 1.84047 1.88642 1.89646 1.94573 1.89360 1.91058 1.92981 1.87758 1.87483 1.90872 1.88220 1.90007 2.01579 2.21981 1.89457 2.16860 2.01265 2.12072 2.14295 1.82286 1.91497 1.90985 1.94728 1.94554 1.92080 1.97043 2.15407 2.15868 0.05292 -2.01352 2.11286 1.01376 -1.06359 3.13284 1.05487 -1.00096 -3.09623 -1.51554 1.75013 -0.01414 -3.13415 3.11256 1.02322 -1.08587 -2.91357 -0.88858 1.22786 -0.78648 1.23850 -2.92824 1.28842 -2.96978 -0.85333 -0.80475 1.28149 -2.91647 -2.92997 -0.84373 1.24149 1.28058 -2.91636 -0.83113 -0.79292 -2.81208 1.34190 1.25847 -0.76069 -2.88990 -2.91995 1.34407 -0.78514 1.24408 -1.87670 -2.99217 0.17022 -0.87256 2.28984 0.01984 -3.12481 3.02983 -0.11481 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00012 -0.00007 0.00014 -0.00008 0.00011 -0.00003 -0.00009 0.00010 0.00029 -0.00010 0.00000 0.00002 -0.00005 -0.00012 0.00001 0.00000 -0.00002 -0.00001 0.00020 0.00003 0.00003 0.00007 -0.00008 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00009 0.00005 -0.00003 -0.00004 0.00006 -0.00007 -0.00010 0.00017 -0.00002 -0.00004 0.00005 0.00010 -0.00007 -0.00001 -0.00004 -0.00001 -0.00005 0.00016 -0.00002 -0.00002 -0.00005 0.00006 0.00004 -0.00009 -0.00004 0.00007 -0.00004 0.00000 -0.00009 -0.00013 0.00007 0.00004 0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00008 -0.00011 -0.00008 -0.00004 0.00005 0.00010 0.00007 0.00003 -0.00010 0.00007 -0.00099 -0.00098 -0.00099 0.00032 0.00038 0.00045 -0.00019 -0.00013 -0.00006 0.00043 0.00033 -0.00008 0.00007 0.00094 0.00099 0.00098 0.00041 0.00042 0.00031 0.00034 0.00035 0.00024 0.00047 0.00048 0.00037 0.00039 0.00046 0.00042 0.00038 0.00046 0.00042 0.00040 0.00047 0.00044 -0.00017 -0.00016 -0.00034 -0.00010 -0.00009 -0.00027 -0.00017 -0.00016 -0.00034 0.00042 0.00057 0.00037 0.00052 0.00056 0.00071 0.00003 0.00017 0.00013 0.00028 0.00000 -0.00012 0.00007 -0.00006 0.00002 -0.00002 -0.00005 0.00002 0.00003 -0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00003 -0.00005 0.00004 -0.00006 0.00003 -0.00019 0.00022 -0.00005 0.00008 0.00007 0.00002 0.00004 -0.00011 -0.00010 -0.00001 -0.00007 0.00001 0.00008 0.00000 -0.00001 0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00008 -0.00002 0.00000 0.00005 -0.00001 -0.00005 0.00009 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00161 -0.00145 -0.00141 0.00083 0.00084 0.00080 -0.00065 -0.00082 -0.00065 -0.00068 -0.00093 -0.00002 -0.00010 0.00141 0.00148 0.00145 -0.00016 -0.00012 -0.00020 -0.00025 -0.00021 -0.00028 -0.00013 -0.00009 -0.00017 -0.00017 -0.00009 -0.00009 -0.00036 -0.00028 -0.00028 -0.00025 -0.00017 -0.00017 -0.00020 -0.00021 -0.00023 -0.00021 -0.00022 -0.00024 -0.00012 -0.00013 -0.00015 0.00011 0.00004 0.00011 0.00003 0.00013 0.00006 0.00008 -0.00006 0.00035 0.00021 0.00012 -0.00019 0.00021 -0.00014 0.00013 -0.00005 -0.00014 0.00011 0.00032 -0.00019 0.00000 0.00002 -0.00006 -0.00014 0.00003 -0.00002 -0.00005 -0.00001 0.00021 0.00003 -0.00005 0.00009 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00009 0.00000 0.00000 -0.00004 -0.00028 0.00039 -0.00007 0.00004 0.00012 0.00012 -0.00003 -0.00011 -0.00014 -0.00002 -0.00012 0.00017 0.00006 -0.00002 -0.00006 0.00010 0.00000 -0.00003 0.00001 0.00007 -0.00014 0.00000 -0.00010 -0.00016 0.00008 0.00004 0.00012 -0.00001 0.00009 -0.00009 -0.00004 -0.00005 0.00013 -0.00012 -0.00013 0.00005 0.00001 0.00010 0.00007 0.00003 -0.00008 0.00006 -0.00260 -0.00243 -0.00240 0.00115 0.00122 0.00125 -0.00085 -0.00096 -0.00072 -0.00025 -0.00059 -0.00010 -0.00002 0.00235 0.00247 0.00243 0.00024 0.00030 0.00011 0.00009 0.00014 -0.00004 0.00034 0.00039 0.00021 0.00022 0.00037 0.00033 0.00002 0.00017 0.00014 0.00015 0.00030 0.00026 -0.00037 -0.00037 -0.00057 -0.00031 -0.00031 -0.00051 -0.00029 -0.00028 -0.00049 0.00053 0.00061 0.00047 0.00055 0.00070 0.00077 0.00011 0.00012 0.00048 0.00049 2.68554 2.67660 2.67706 2.66395 2.67140 2.63829 2.63960 2.64894 2.68830 2.66077 2.62041 2.58856 2.58902 2.71273 2.68464 2.67929 2.64005 2.59421 2.81564 2.34354 2.97089 2.98196 2.96864 2.94361 2.55030 2.07356 2.08244 2.08280 2.15737 2.07012 2.02850 1.97372 1.87897 1.87151 1.86810 1.87282 2.00169 1.84462 1.94890 1.93306 1.94112 1.90700 1.88912 1.85325 1.95670 1.94472 1.94895 1.92152 1.84040 1.88652 1.89646 1.94569 1.89361 1.91064 1.92967 1.87758 1.87473 1.90856 1.88228 1.90011 2.01591 2.21980 1.89466 2.16851 2.01261 2.12067 2.14308 1.82275 1.91484 1.90990 1.94730 1.94565 1.92087 1.97046 2.15399 2.15873 0.05032 -2.01595 2.11047 1.01491 -1.06237 3.13409 1.05402 -1.00192 -3.09694 -1.51579 1.74953 -0.01424 -3.13417 3.11491 1.02568 -1.08343 -2.91332 -0.88829 1.22797 -0.78639 1.23864 -2.92828 1.28876 -2.96939 -0.85313 -0.80454 1.28186 -2.91614 -2.92995 -0.84356 1.24163 1.28073 -2.91606 -0.83087 -0.79330 -2.81245 1.34132 1.25816 -0.76100 -2.89041 -2.92024 1.34379 -0.78562 1.24462 -1.87610 -2.99170 0.17078 -0.87186 2.29061 0.01995 -3.12469 3.03032 -0.11433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.008430 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 16 16 17 18 18 20 22 24 25 25 25 18 19 19 20 20 21 21 21 22 22 24 26 26 18 20 19 24 23 25 23 19 21 22 23 26 27 28 29 1.4211 1.4165 1.4165 1.4098 1.4136 1.3961 1.3969 1.4017 1.4224 1.4081 1.3867 1.3698 1.3701 1.4356 1.4206 1.4178 1.3971 1.3728 1.4899 1.2401 1.5722 1.5779 1.571 1.5577 1.3495 1.0973 1.102 1.1022 -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 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 18 19 23 1 1 1 14 14 19 2 2 2 3 3 15 4 4 4 5 5 14 6 6 6 7 7 8 9 9 9 10 10 20 16 16 17 11 11 15 16 16 16 27 27 28 12 12 13 14 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 20 24 25 14 19 21 19 21 21 3 15 18 15 18 18 5 14 22 14 22 22 7 8 18 8 18 18 10 20 23 20 23 23 17 22 22 15 26 26 27 28 29 28 29 29 13 24 24 123.6094 118.6082 116.2297 113.086 107.6566 107.2319 107.0503 107.2825 114.6924 105.6866 111.6571 110.7494 111.2193 109.2693 108.2463 106.1845 112.1173 111.4148 111.6633 110.0964 105.4509 108.0838 108.6592 111.4819 108.4955 109.4681 110.57 107.5772 107.42 109.3618 107.842 108.8659 115.4961 127.1856 108.5509 124.2514 115.3166 121.5081 122.7818 104.4425 109.7199 109.4266 111.571 111.4715 110.0535 112.8974 123.4192 123.6832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 18 18 18 24 24 24 19 19 25 25 23 23 23 1 1 1 14 14 14 21 21 21 1 1 1 14 14 14 19 19 19 4 4 4 5 5 5 14 14 14 9 9 10 10 20 20 11 11 15 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 18 18 18 20 20 20 19 19 19 24 24 23 23 25 25 25 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 1 19 21 4 5 22 2 3 18 11 26 17 22 27 28 29 2 3 15 2 3 15 2 3 15 6 7 8 6 7 8 6 7 8 9 10 23 9 10 23 9 10 23 16 17 16 17 16 17 12 13 12 3.0321 -115.3664 121.0582 58.0841 -60.9392 179.4987 60.4397 -57.3508 -177.4007 -86.834 100.2748 -0.8101 -179.5734 178.3366 58.626 -62.2155 -166.935 -50.9121 70.3513 -45.0621 70.9609 -167.7758 73.8212 -170.1558 -48.8925 -46.109 73.4239 -167.1015 -167.8751 -48.3422 71.1324 73.372 -167.0951 -47.6205 -45.4311 -161.1204 76.8849 72.105 -43.5844 -165.579 -167.301 77.0097 -44.985 71.2808 -107.5272 -171.4388 9.7531 -49.9938 131.1982 1.1365 -179.0385 173.5967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0731415999997 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.515847 0.000000 2.718758 2.190748 0.000000 2.443075 4.318068 2.926814 0.000000 2.513454 4.889772 4.334710 2.187656 0.000000 2.744811 3.446741 4.165483 4.989441 4.366593 0.000000 2.767945 4.151408 4.725024 4.320040 2.871059 2.181100 0.000000 3.529893 2.643853 4.157981 4.934139 4.250312 2.177560 2.177298 0.000000 4.700024 6.153454 5.343892 2.741671 2.694561 6.798880 5.314513 6.154101 0.000000 4.628876 5.249551 5.269188 3.520541 2.699415 5.907816 4.213945 4.708478 2.174745 0.000000 4.718980 2.583544 2.593093 5.517252 6.707375 4.873294 6.227540 4.955394 7.858330 7.466228 0.000000 6.244036 4.835705 4.840555 7.583585 8.608519 5.805287 7.701012 6.577041 10.141866 9.809196 2.656028 0.000000 4.991726 4.697706 4.696564 6.904165 7.466420 4.172545 6.238399 5.591022 9.474571 9.118648 3.547125 2.335290 0.000000 2.288745 2.758084 2.732344 2.275187 2.256614 3.597753 2.804046 2.811975 3.587035 2.802246 4.855893 7.051674 6.332748 0.000000 2.787534 2.271144 2.269753 4.475506 5.085818 2.669914 4.215481 3.481590 6.909748 6.462650 2.377622 3.595451 2.711649 3.662098 0.000000 5.209223 5.468206 4.447191 2.962184 4.302181 7.335180 6.447421 6.504113 2.571440 3.480420 6.685470 9.171994 9.105452 3.831250 6.542890 0.000000 5.241787 4.360267 4.355071 3.796076 4.431957 6.571912 5.650481 5.148747 3.468979 2.744493 6.166726 8.781674 8.763303 3.137521 6.087403 2.308083 0.000000 1.362110 2.356438 2.350152 2.794511 2.788008 2.366785 2.375566 2.370208 4.747064 4.131826 4.155014 5.995586 5.004137 1.430300 2.438260 4.982673 4.448480 0.000000 2.330347 1.357206 1.358386 3.444087 4.154396 2.924794 3.726540 2.926135 5.688547 5.168155 2.636346 4.662143 4.127565 2.390272 1.425253 5.234989 4.664862 1.521889 0.000000 2.513708 4.062620 3.385011 1.354270 1.356421 4.544845 3.413856 4.086991 2.336186 2.337802 5.843729 8.002270 7.209715 1.420918 4.628816 3.152547 3.245182 2.413444 3.453539 0.000000 2.338790 2.918300 3.708868 4.129308 3.371349 1.351187 1.350518 1.350638 5.641756 4.588529 4.922177 6.418116 5.124530 2.404409 2.974050 6.227212 5.336303 1.517310 2.537066 3.436425 0.000000 4.024259 4.913647 4.411645 2.355004 2.343251 5.849619 4.470305 4.960973 1.360902 1.360990 6.804357 9.165541 8.579168 2.417047 5.923971 2.353505 2.411488 3.736861 4.615995 1.514260 4.614996 0.000000 4.738192 4.708597 4.196824 2.887727 3.676155 6.505908 5.466509 5.408401 2.368778 2.358429 6.384162 8.922879 8.728167 2.911465 6.051533 1.363001 1.224372 4.242795 4.657023 2.496472 5.290738 1.506488 0.000000 4.061863 2.715363 2.719567 5.415754 6.328656 3.899435 5.543074 4.507101 7.899499 7.499823 1.352738 2.328480 2.322750 4.728038 1.378842 7.138981 6.683235 3.684509 2.337976 5.709478 4.251695 6.890923 6.764591 0.000000 6.221807 5.853534 4.864645 4.104803 5.646086 8.228983 7.567315 7.301116 3.974188 4.672234 6.728873 9.255246 9.542391 4.817402 7.078470 1.431075 2.718669 5.883847 5.804077 4.409262 7.169516 3.682059 2.363171 7.425336 0.000000 4.995643 3.969283 3.971649 6.554667 7.400323 4.503240 6.413649 5.455344 9.116269 8.754362 2.306302 1.349621 1.349380 5.960295 2.359040 8.411835 8.017884 4.796182 3.591561 6.903708 5.163927 8.152815 8.079728 1.334669 8.681553 0.000000 6.736502 6.654947 5.388911 4.506151 6.213541 8.937066 8.330458 8.191638 4.427298 5.501413 7.246714 9.658211 9.991768 5.611054 7.649365 2.053364 3.789397 6.579458 6.465607 5.050054 7.944139 4.405432 3.272377 7.940704 1.093235 9.136379 0.000000 7.028480 6.409654 5.715415 4.954160 6.232705 8.870409 8.073071 7.718744 4.342236 4.790903 7.459240 10.046895 10.382519 5.380016 7.864411 2.080836 2.719112 6.564664 6.534729 5.030404 7.733453 4.050039 2.663398 8.211686 1.094190 9.493636 1.777794 0.000000 5.957827 5.126975 4.190808 4.128105 5.803743 7.795712 7.399267 6.877872 4.596157 5.010406 5.792165 8.328489 8.786147 4.595589 6.399216 2.080420 2.720828 5.511164 5.174435 4.479725 6.817418 4.035285 2.664041 6.598005 1.094267 7.839566 1.777811 1.800454 0.000000 0.3363756 0.1286117 0.1075893 -24.34865 -24.34795 -24.34748 -24.34656 -24.34567 -24.34131 -24.33196 -24.33022 -18.89464 -18.88691 -18.85621 -18.81339 -10.20387 -10.19760 -10.18609 -10.15027 -10.13348 -10.10216 -10.09270 -10.07900 -9.97740 -1.28079 -1.26420 -1.25740 -1.22663 -1.21807 -1.21713 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1.422421 1.408119 7.530794 8.992952 7.705710 2.382279 5.927583 2.381532 2.477671 3.778850 4.586211 1.570959 4.622204 0.000000 5.035945 4.035199 4.499170 3.233975 3.846038 6.396468 5.117130 5.061361 2.432874 2.414074 7.072173 8.679907 7.744239 2.827107 5.907553 1.372804 1.240132 4.185160 4.512536 2.645950 5.069561 1.557704 0.000000 4.169855 2.907572 2.873629 5.768757 6.651823 4.060833 5.631401 4.281628 8.023957 7.695041 1.386665 2.394548 2.397761 4.824731 1.397082 6.186138 7.347361 3.747523 2.420531 5.908254 4.255491 6.987739 6.749077 0.000000 6.006039 3.939635 4.268256 4.234915 5.723887 7.436098 6.793752 6.099569 4.275294 4.837452 6.515711 7.799011 7.305324 4.219322 5.985639 1.489859 2.802607 5.152132 4.689305 4.329787 6.284900 3.781411 2.431498 6.343362 0.000000 4.697079 4.026648 3.301376 6.214202 7.313464 4.959428 6.624635 5.528262 8.670340 8.620313 2.387489 1.369797 1.370082 5.723233 2.411383 6.874012 8.322503 4.625530 3.349302 6.615572 5.301499 7.785424 7.606425 1.349537 7.013527 0.000000 6.104954 4.171495 4.041837 4.308063 6.120310 7.731593 7.328307 6.628183 4.770444 5.636509 6.432302 7.332357 6.858788 4.675893 5.969782 2.058921 3.856601 5.417620 4.753722 4.729564 6.702639 4.434946 3.298442 6.164589 1.097279 6.640730 0.000000 6.952416 4.941729 5.353895 4.975232 6.329028 8.367078 7.532708 6.911353 4.431573 5.066784 7.530566 8.859853 8.400454 5.027890 7.053588 2.131197 2.768169 6.092849 5.743770 4.994575 7.151342 4.134706 2.712118 7.422551 1.101982 8.105568 1.818655 0.000000 5.976894 3.312933 4.180890 4.695410 5.978539 7.023141 6.514719 5.491000 4.929581 5.020326 5.796389 7.369901 7.110508 4.130692 5.532470 2.127623 2.820890 4.932886 4.330497 4.587849 5.891429 4.148658 2.733274 5.822412 1.102175 6.627792 1.817739 1.806129 0.000000 0.3037894 0.1313473 0.1159180 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= 251 251 251 251 251 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 13203 NPrTT= 71431 LenC2= 10557 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.44D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1941.10650553673 -1940.90170987935 0.204795657380 -1941.40544019000 -0.503730310647 -1941.12807125889 0.277368931108 -1941.50812696206 -0.380055703174 -1941.55652536371 -0.048398401643 -1941.55848018845 -0.001954824742 -1941.55874030276 -0.000260114314 -1941.55876011145 -0.000019808688 -1941.55877716414 -0.000017052686 -1941.55881418299 -0.000037018853 -1941.55881451597 -0.000000332985 -1941.55881457387 -0.000000057893 -1941.55881469933 -0.000000125465 -1941.55881475396 -0.000000054630 -1941.55881475495 -0.000000000988 -1941.55881475505 -0.000000000104 -1941.55881475511 -0.000000000054 -1941.55881476 18 1.936189375278e+03 -1.058594039939e+04 3.714768353994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65191265e-01 1.38125779e+00 2.91167578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 0.014393928 -0.012732909 0.047252454 -0.004477966 0.008229469 -0.047560669 -0.021585788 0.035717025 0.022931219 0.003551196 0.035844632 0.035743429 -0.010982413 -0.043811470 0.021161459 0.040919278 -0.011860021 0.017464494 -0.030047429 -0.028295895 0.013240762 -0.001190015 0.007761719 -0.045852828 -0.027230540 -0.000565365 0.037042226 -0.007439206 -0.027556464 -0.034476438 -0.014032965 0.022376449 -0.013158985 0.021717865 0.007943084 0.001626307 0.020159450 -0.011310779 0.009893322 -0.006395463 0.008102803 -0.018977703 -0.020167058 -0.009607314 0.000633687 -0.003607397 -0.016311720 0.016333390 0.006169926 0.005076859 -0.028902780 -0.005084892 0.004799640 -0.012165206 0.022202239 -0.014870760 0.009316350 0.013517353 -0.006719835 -0.020377532 -0.002830897 -0.000392056 -0.002515664 0.009462699 0.014142708 -0.008980869 -0.004655499 0.011493212 0.005815929 0.024290134 -0.001561977 0.006972900 -0.000378027 0.027028487 -0.003836815 -0.017804377 -0.003854500 -0.002577755 -0.001451139 -0.001907286 0.006070487 -0.001473229 0.001195049 -0.006769662 0.004450235 0.001647214 -0.005345511 0.047560669 0.018905534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1941.61493266155 -1941.61496135862 -0.000028697077 -1941.61496034025 0.000001018371 -1941.61496167541 -0.000001335162 -1941.61496171039 -0.000000034978 -1941.61496174346 -0.000000033073 -1941.61496174418 -0.000000000712 -1941.61496174428 -0.000000000106 -1941.61496174424 0.000000000040 -1941.61496174 9 1.933873352734e+03 -1.049036218619e+04 3.668743437368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.360194 -24.359644 -24.358467 -24.355311 -24.354898 -24.354851 -24.353942 -24.353147 -24.346800 -24.337675 -24.336329 -24.327519 -24.327317 -18.906993 -18.897384 -18.858308 -18.815002 -10.211982 -10.202572 -10.190006 -10.163049 -10.137097 -10.130083 -10.109520 -10.084372 -9.984734 -1.248483 -1.229907 -1.223166 -1.215808 -1.194713 -1.184611 -1.184455 -1.171963 -1.167570 -1.166922 -1.162681 -1.147408 -1.133944 -1.082659 -1.073111 -1.062282 -0.987943 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13104 0.86118 1.03234 0.92904 1.39734 1.37107 1.13273 0.46761 0.44695 0.34156 1.13105 0.86119 1.03310 0.91649 1.37859 1.30832 1.21646 0.46338 0.43306 0.38652 1.13105 0.86119 1.03375 0.91486 1.40645 1.30044 1.19634 0.47722 0.42485 0.37681 1.13105 0.86118 1.03384 0.91695 1.39488 1.32701 1.18232 0.46840 0.44361 0.36063 1.13105 0.86119 1.03373 0.91663 1.41372 1.10479 1.38511 0.48205 0.32815 0.46946 1.13105 0.86118 1.03579 0.90926 1.14447 1.35311 1.40730 0.33675 0.45439 0.48385 1.13105 0.86118 1.03631 0.90751 1.26076 1.23246 1.41163 0.40243 0.38662 0.48468 1.13105 0.86118 1.03578 0.90741 1.41091 1.36469 1.12908 0.49128 0.46665 0.32816 1.13104 0.86122 1.03163 0.92197 1.26420 1.41567 1.22215 0.41777 0.49123 0.38738 1.13104 0.86120 1.03300 0.91712 1.36415 1.24389 1.29708 0.46874 0.38994 0.42260 1.13103 0.86125 1.03338 0.91559 1.40852 1.37414 1.12291 0.47897 0.46381 0.33848 1.13104 0.86124 1.03496 0.91038 1.23343 1.25570 1.41804 0.39182 0.40540 0.48844 1.13104 0.86124 1.03554 0.90779 1.41111 1.37366 1.12250 0.48883 0.47025 0.32476 1.13227 0.85935 0.93651 0.90837 0.96567 1.32685 1.16620 0.14263 0.47302 0.37112 1.13232 0.85933 0.94880 0.88563 0.96682 1.14932 1.33422 0.13228 0.35516 0.47307 1.13240 0.85926 0.95443 0.88644 1.20868 1.00589 1.20189 0.41258 0.18513 0.40128 1.13259 0.85906 0.98608 0.85291 1.03138 1.28385 1.04425 0.33857 0.41733 0.22469 1.17463 0.81372 0.77559 0.50188 0.76667 0.89060 0.75724 0.01891 0.06152 0.03989 1.17481 0.81381 0.81193 0.30943 0.79280 0.82857 0.70301 0.06218 0.08271 0.06556 1.17481 0.81388 0.81378 0.30083 0.86877 0.72607 0.73095 0.05552 0.05015 0.09424 1.17482 0.81386 0.82009 0.26731 0.71720 0.79330 0.78787 0.07258 0.08296 0.08427 1.17469 0.81366 0.78732 0.47229 0.79311 0.84184 0.74273 0.06391 0.08308 0.02985 1.17454 0.81406 0.80658 0.21692 0.77578 0.84964 0.84536 0.14102 0.06008 0.08070 1.17423 0.81442 0.76010 0.21950 0.89389 0.85281 0.77015 0.12594 0.12241 0.03171 1.17438 0.81430 0.75494 0.68533 0.98578 0.69344 0.94659 0.19308 0.07355 0.17231 1.17439 0.81439 0.77911 0.19479 0.83969 0.83173 0.78109 0.10412 0.11035 0.05712 0.51109 0.23819 0.50821 0.23630 0.50807 0.23498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F F F F F F F F O O O O C C C C C C C C C H H H -0.110861 -0.128158 -0.122961 -0.119873 -0.125878 -0.117149 -0.114636 -0.126202 -0.144274 -0.128761 -0.128068 -0.130446 -0.126715 -0.281987 -0.236946 -0.247981 -0.170715 0.199339 0.355181 0.371004 0.385730 0.197523 0.235332 0.234822 -0.493700 0.313226 0.250716 0.255485 0.256953 0.00000 7.46869851e-01 1.50150207e+00 9.47754843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8984 3.8164 0.2409 4.2693 -151.4810 -133.0241 -153.1300 -10.2993 -1.6442 0.5118 -5.6026 12.8543 -7.2517 -10.2993 -1.6442 0.5118 120.4855 35.0291 -5.0932 -12.1795 10.8855 13.6851 37.5851 -13.7393 -4.8050 0.8350 -6655.8522 -2163.7642 -1142.7172 -401.7522 -46.3850 -409.3170 -61.7713 3.2480 -48.7381 -1426.7562 -1378.5790 -579.7714 -2.9804 22.4968 -77.9326 0 -1941.6149617 5.529E-9 2.203E-5 -4.1654079,9.5568478,-5.3914399,-7.6572564,-1.2224023,0.3804988 C01 [X(C9H3F13O4)] 0.7468699 1.5015021 0.0947755 @ 0.000006260 0.000005978 -0.000006117 0.000016296 -0.000035785 0.000045724 -0.000012086 0.000001449 0.000023701 -0.000006357 0.000004708 -0.000003505 -0.000006958 0.000000779 0.000008137 0.000000004 0.000001523 -0.000015611 0.000019165 0.000024561 0.000007171 0.000002867 0.000004496 0.000016690 0.000008453 -0.000004914 -0.000018724 0.000016756 0.000027861 0.000020751 0.000003370 -0.000002648 0.000009842 -0.000007791 -0.000002017 0.000004347 0.000001887 -0.000015048 -0.000003886 0.000021386 0.000086083 0.000035563 -0.000022533 0.000013244 0.000004998 -0.000021925 0.000027933 0.000006930 -0.000002457 -0.000002931 0.000003446 -0.000020962 -0.000040632 -0.000016650 -0.000011020 0.000038436 -0.000077535 0.000014121 -0.000043096 -0.000017977 0.000002589 -0.000045507 -0.000014769 -0.000054279 -0.000030432 -0.000025500 0.000024834 0.000005061 0.000008087 0.000010913 -0.000032363 -0.000001114 0.000010664 -0.000020511 -0.000004563 0.000002841 0.000023081 -0.000001269 0.000005841 0.000000664 -0.000002177 0.000002650 0.000003708 0.000013859 -0.000004531 0.000006321 0.000000152 419.0731415999997 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000094610 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H3F13O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.0731415999997 0 1 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17460.inp" -scrdir="/scratch/" chk=000094610-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 000094610 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000041 0.109346 0.031375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2946.1304001707 266 636 266 103 103 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0731415999997 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654841 0.000000 2.728081 2.257879 0.000000 2.849473 4.197836 3.049673 0.000000 2.835793 4.995672 4.510912 2.257562 0.000000 2.717738 3.997411 4.361742 5.290610 4.614590 0.000000 2.937756 4.315386 4.869530 4.535306 3.127893 2.260814 0.000000 3.639229 2.862007 4.310493 5.200886 4.665292 2.272933 2.271199 0.000000 5.127102 5.742279 5.393507 2.715182 2.942759 7.052118 5.509166 6.355093 0.000000 4.868477 5.194596 5.618209 3.631008 2.678016 5.942139 4.010631 4.890074 2.283816 0.000000 5.225559 3.051883 3.833165 6.685045 7.486467 4.642907 6.135948 4.349343 8.674960 8.134935 0.000000 6.064277 5.042450 4.468895 7.440651 8.653336 6.197455 7.929515 6.665173 9.859564 9.862933 2.829028 0.000000 4.291463 4.636764 3.253847 5.802221 6.948730 5.070134 6.661970 6.019382 8.429095 8.607569 3.663971 2.283391 0.000000 2.383316 2.700870 2.920396 2.348142 2.345003 3.657584 2.704526 2.944890 3.603423 2.918054 5.424212 6.994904 5.746652 0.000000 2.899807 2.345005 2.338932 4.790491 5.371899 2.815249 4.265241 3.180504 7.007839 6.529867 2.351918 3.679379 2.869105 3.639828 0.000000 4.915358 3.723228 3.742426 2.887913 4.278212 6.585069 5.711697 5.462567 2.907751 3.591718 6.592183 7.863313 6.966752 3.081413 5.536444 0.000000 5.966615 4.477731 5.414351 4.442525 4.754962 6.924453 5.546060 5.258768 3.334388 2.735601 7.457660 9.338273 8.617080 3.619646 6.553947 2.341035 0.000000 1.421058 2.460907 2.438868 3.004163 3.020127 2.460216 2.431137 2.451305 4.891760 4.249025 4.505261 5.952578 4.628138 1.435591 2.424405 4.194999 4.940728 0.000000 2.417924 1.416495 1.416525 3.586062 4.367515 3.194765 3.838455 2.945014 5.663370 5.300356 3.173549 4.594921 3.624447 2.419945 1.417826 4.133359 5.225704 1.572156 0.000000 2.782716 3.925979 3.534561 1.409774 1.413577 4.686047 3.454788 4.285212 2.414361 2.409618 6.652925 7.895802 6.398282 1.420634 4.754488 2.909331 3.684045 2.517321 3.518637 0.000000 2.416162 3.197175 3.860641 4.395102 3.683287 1.396149 1.396888 1.401700 5.856767 4.628212 4.746784 6.578833 5.474310 2.428326 2.913258 5.388819 5.550798 1.577939 2.652212 3.570627 0.000000 4.316221 4.547682 4.599883 2.464269 2.447889 5.901505 4.355147 4.985907 1.422420 1.408119 7.530794 8.992953 7.705710 2.382280 5.927583 2.381532 2.477671 3.778850 4.586211 1.570960 4.622205 0.000000 5.035945 4.035199 4.499169 3.233975 3.846038 6.396468 5.117130 5.061361 2.432875 2.414074 7.072172 8.679907 7.744239 2.827107 5.907553 1.372804 1.240132 4.185160 4.512536 2.645950 5.069560 1.557704 0.000000 4.169855 2.907573 2.873629 5.768758 6.651823 4.060833 5.631401 4.281629 8.023957 7.695042 1.386665 2.394547 2.397761 4.824731 1.397082 6.186138 7.347361 3.747524 2.420531 5.908253 4.255492 6.987740 6.749077 0.000000 6.006039 3.939635 4.268256 4.234915 5.723887 7.436098 6.793752 6.099569 4.275294 4.837452 6.515711 7.799011 7.305324 4.219322 5.985639 1.489858 2.802607 5.152133 4.689304 4.329787 6.284900 3.781411 2.431498 6.343362 0.000000 4.697078 4.026648 3.301375 6.214202 7.313464 4.959428 6.624635 5.528262 8.670339 8.620313 2.387489 1.369797 1.370082 5.723232 2.411384 6.874012 8.322503 4.625530 3.349302 6.615572 5.301499 7.785424 7.606424 1.349536 7.013527 0.000000 6.104955 4.171495 4.041836 4.308062 6.120310 7.731594 7.328307 6.628184 4.770444 5.636509 6.432302 7.332357 6.858787 4.675894 5.969783 2.058922 3.856602 5.417620 4.753722 4.729565 6.702639 4.434946 3.298443 6.164589 1.097279 6.640729 0.000000 6.952416 4.941729 5.353895 4.975231 6.329028 8.367077 7.532708 6.911354 4.431573 5.066784 7.530566 8.859853 8.400453 5.027891 7.053588 2.131197 2.768169 6.092849 5.743769 4.994575 7.151341 4.134706 2.712118 7.422551 1.101981 8.105567 1.818655 0.000000 5.976894 3.312932 4.180889 4.695409 5.978538 7.023141 6.514719 5.490999 4.929581 5.020326 5.796388 7.369901 7.110507 4.130692 5.532470 2.127622 2.820890 4.932886 4.330496 4.587848 5.891428 4.148658 2.733273 5.822411 1.102175 6.627791 1.817740 1.806129 0.000000 C9H3F13O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0731415999997 AuxInfo=1/0/N:25,26,24,23,22,18,21,20,19,12,13,11,9,10,1,6,7,8,4,5,2,3,17,16,15,14/E:(10,11)(13,14)(16,17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,23.1/rA:29FFFFFFFFFFFFFOOOO1CCCCCC3C3CC3HHH/rB:;;;;;;;;;;;;;;;;s1s14;s2s3s15s18;s4s5s14;s6s7s8s18;s9s10s20;s16s17s22;s11s15;s16;s12s13s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3037894 0.1313473 0.1159180 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= 13203 NPrTT= 71431 LenC2= 10557 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.44D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1941.11037521678 -1940.31107506543 0.799300151355 -1941.26295012880 -0.951875063378 -1941.10334358785 0.159606540958 -1941.58179835959 -0.478454771741 -1941.60939503159 -0.027596671999 -1941.61386790936 -0.004472877774 -1941.61477182203 -0.000903912665 -1941.61483233525 -0.000060513225 -1941.61484471405 -0.000012378796 -1941.61492460163 -0.000079887582 -1941.61492404787 0.000000553754 -1941.61492507408 -0.000001026201 -1941.61492530531 -0.000000231230 -1941.61492545595 -0.000000150640 -1941.61492545944 -0.000000003490 -1941.61492545980 -0.000000000365 -1941.61492545981 -0.000000000015 -1941.61492545983 -0.000000000016 -1941.61492546 19 1.933873556029e+03 -1.049036246405e+04 3.668743582386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284760. IVT= 234496 IEndB= 234496 NGot= 939524096 MDV= 308756285 LenX= 308756285 LenY= 308685088 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= 35511 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640059426. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.87D-14 1.11D-09 XBig12= 1.53D+02 5.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.87D-14 1.11D-09 XBig12= 7.80D+01 1.75D+00. 87 vectors produced by pass 2 Test12= 1.87D-14 1.11D-09 XBig12= 5.29D-01 8.10D-02. 87 vectors produced by pass 3 Test12= 1.87D-14 1.11D-09 XBig12= 1.10D-03 3.71D-03. 85 vectors produced by pass 4 Test12= 1.87D-14 1.11D-09 XBig12= 5.33D-07 7.14D-05. 29 vectors produced by pass 5 Test12= 1.87D-14 1.11D-09 XBig12= 1.36D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.87D-14 1.11D-09 XBig12= 3.37D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.638 11.767 109.455 -6.421 0.996 112.266 200.348 27.297 172.397 -30.641 -7.197 239.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2765.800S 2017-06-21T06:13:15.000+02:00 -24.36019 -24.35965 -24.35846 -24.35531 -24.35491 -24.35486 -24.35393 -24.35315 -24.34680 -24.33770 -24.33632 -24.32751 -24.32732 -18.90700 -18.89735 -18.85831 -18.81500 -10.21198 -10.20256 -10.19000 -10.16302 -10.13710 -10.13008 -10.10952 -10.08437 -9.98474 -1.24848 -1.22991 -1.22317 -1.21581 -1.19471 -1.18461 -1.18445 -1.17196 -1.16757 -1.16692 -1.16268 -1.14741 -1.13394 -1.08266 -1.07310 -1.06228 -0.98794 -0.83406 -0.79360 -0.75966 -0.71903 -0.70895 -0.67222 -0.63951 -0.62550 -0.60817 -0.59916 -0.59217 -0.58894 -0.57950 -0.57141 -0.56323 -0.56105 -0.55435 -0.54616 -0.54382 -0.53851 -0.52673 -0.51291 -0.50653 -0.47288 -0.46832 -0.46327 -0.44936 -0.44450 -0.43914 -0.43554 -0.43467 -0.43305 -0.43154 -0.42826 -0.42421 -0.42106 -0.41822 -0.41689 -0.41416 -0.41233 -0.40878 -0.40569 -0.40353 -0.40141 -0.39891 -0.39632 -0.39293 -0.39099 -0.38763 -0.38492 -0.38161 -0.37930 -0.37324 -0.36868 -0.36361 -0.34548 -0.34037 -0.30412 -0.27944 -0.27586 -0.11422 -0.09457 -0.08573 -0.07029 -0.04515 -0.04395 -0.02345 -0.01828 -0.00583 -0.00217 0.00110 0.00628 0.01189 0.02241 0.04726 0.06352 0.06852 0.07255 0.08214 0.09398 0.11618 0.12494 0.12773 0.14359 0.14986 0.16362 0.17304 0.17946 0.19966 0.20454 0.20995 0.21767 0.22742 0.23484 0.24064 0.24260 0.25359 0.26116 0.26533 0.27181 0.27894 0.28825 0.30121 0.30841 0.31650 0.32381 0.34279 0.36144 0.38806 0.39961 0.40417 0.41097 0.41468 0.43182 0.43969 0.46523 0.47694 0.48229 0.52941 0.56185 0.59333 0.59834 0.62284 0.65102 0.66005 0.67138 0.69146 0.69988 0.70223 0.72255 0.72272 0.73058 0.74369 0.75113 0.76364 0.77134 0.77437 0.78521 0.79680 0.79801 0.81402 0.82721 0.84201 0.84915 0.85621 0.86335 0.87870 0.89385 0.90036 0.92913 0.93907 0.94623 0.95355 0.96432 0.96809 0.97976 0.99242 0.99533 1.00065 1.00800 1.01576 1.02182 1.02433 1.02854 1.05863 1.06288 1.07881 1.09625 1.10066 1.10766 1.11604 1.12891 1.14053 1.15098 1.17330 1.20655 1.21658 1.22781 1.27975 1.29436 1.60316 1.65327 1.69822 1.71869 1.75381 1.78073 1.81731 1.84213 1.87548 1.90308 1.90949 1.92734 1.95907 2.03368 2.06380 2.11627 2.18161 22.15412 22.20129 22.23643 22.32587 22.36704 22.40748 22.44472 22.47401 22.47895 41.43917 41.45292 41.48962 41.50500 52.85333 52.86530 52.87609 52.88836 52.91222 52.92308 52.92668 52.93674 52.93989 52.97272 52.97652 53.00324 53.01229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F F F F F F F F O O O O C C C C C C C C C H H H -0.110960 -0.128153 -0.123053 -0.119868 -0.125903 -0.117170 -0.114643 -0.126227 -0.144264 -0.128764 -0.128085 -0.130446 -0.126727 -0.282193 -0.237047 -0.248008 -0.170696 0.199945 0.355283 0.371054 0.385501 0.197520 0.235308 0.234880 -0.493718 0.313259 0.250736 0.255484 0.256955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F F F F F F F F F F F O O O O C C C C C C C C C -0.110960 -0.128153 -0.123053 -0.119868 -0.125903 -0.117170 -0.114643 -0.126227 -0.144264 -0.128764 -0.128085 -0.130446 -0.126727 -0.282193 -0.237047 -0.248008 -0.170696 0.199945 0.355283 0.371054 0.385501 0.197520 0.235308 0.234880 0.269457 0.313259 0.00000 -9.70223268e-01 -1.36930705e+00 -7.39185697e-02 1.34638223e+02 1.17671480e+01 1.09454977e+02 -6.42128739e+00 9.96240927e-01 1.12265722e+02 -2.8198 -0.0004 -0.0004 0.0004 1.7965 3.7374 12.6346 17.2742 20.6939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4391 17.1801 20.6871 27.5038 30.3761 43.9821 49.8378 58.8644 67.2817 73.9230 78.1075 119.2865 123.4627 143.3624 155.0757 169.5489 184.1274 193.7681 204.6769 217.1858 217.7819 230.3929 260.4387 274.2255 280.3414 293.3375 294.9611 301.3112 331.2574 333.0221 337.8699 376.8007 406.8440 418.2601 453.7060 459.6271 480.8295 489.1673 493.9835 518.7688 532.2820 532.7673 560.3713 563.8242 622.2155 658.3709 683.9003 703.1106 713.3693 736.1485 754.6963 885.4266 890.6435 943.7623 984.1993 997.1974 1000.8260 1016.0216 1025.5597 1034.3216 1054.1412 1069.0597 1081.0407 1086.3002 1090.5626 1115.7832 1153.2256 1163.7046 1178.2984 1192.0152 1208.0072 1210.4507 1218.7247 1422.4780 1455.0467 1457.7612 1675.8486 1778.9816 3016.0467 3124.7629 3170.3668 9.5643 11.0390 14.7211 11.5921 5.6108 18.0805 7.8728 16.1565 17.5590 2.1596 2.1105 6.9305 17.0623 5.5010 12.8245 15.9065 17.6856 14.6301 16.7548 14.4743 10.3855 17.8270 11.7719 16.5792 17.0691 11.6816 9.8392 16.9549 15.8319 10.6651 14.9894 14.0055 16.3004 14.5885 17.3992 16.9996 15.4872 15.8436 17.0840 15.6156 16.6092 14.4687 16.1901 15.9994 15.8617 16.1861 11.8186 15.4736 16.4472 10.0933 9.4514 10.3965 12.8626 11.4108 13.1157 12.7471 13.0142 12.0367 12.7363 12.7998 13.0692 13.5693 11.5508 11.6042 12.9516 1.2696 1.4777 12.1228 11.5384 12.0503 13.0213 10.1765 12.0329 1.1737 1.0489 1.0501 11.0476 12.1312 1.0292 1.1058 1.1055 0.0009 0.0019 0.0037 0.0052 0.0031 0.0206 0.0115 0.0330 0.0468 0.0070 0.0076 0.0581 0.1532 0.0666 0.1817 0.2694 0.3533 0.3236 0.4135 0.4023 0.2902 0.5575 0.4704 0.7346 0.7904 0.5922 0.5044 0.9069 1.0236 0.6969 1.0082 1.1716 1.5897 1.5037 2.1102 2.1159 2.1096 2.2337 2.4562 2.4760 2.7726 2.4197 2.9954 2.9967 3.6181 4.1337 3.2569 4.5070 4.9314 3.2227 3.1717 4.8022 6.0116 5.9881 7.4853 7.4683 7.6804 7.3209 7.8925 8.0680 8.5565 9.1371 7.9533 8.0680 9.0756 0.9312 1.1579 9.6725 9.4386 10.0881 11.1955 8.7851 10.5301 1.3992 1.3083 1.3147 18.2805 22.6202 5.5162 6.3616 6.5468 0.7083 0.3624 0.1063 0.5360 0.6327 0.1143 0.9961 0.1691 0.0927 0.4086 0.3149 0.5513 0.3057 1.8846 0.7996 0.5842 0.9976 6.4832 2.1228 0.9203 3.3263 1.4709 3.1593 2.2401 1.1994 1.9370 10.3093 2.3169 1.6751 4.1358 2.7319 4.4463 4.2155 18.8135 1.5171 20.2519 2.1160 2.1284 1.8087 9.1378 11.9025 8.9454 9.6617 4.1064 29.2352 31.8271 46.9006 2.5141 10.8763 22.1422 15.0180 19.9988 113.9726 64.6050 15.2721 14.5984 139.8903 76.2541 42.1620 116.7808 420.7440 147.4811 317.5618 600.2939 581.2163 1.2473 12.0229 90.8784 27.5675 119.8419 296.5328 59.8579 25.4443 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