Gaussian 09 GINC-KIMIK2065 CBGUSER 000191840 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.13139999999987 0 1 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17085.inp" -scrdir="/scratch/" chk=000191840.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 000191840 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 14 14 14 15 15 15 16 16 16 17 18 11 13 17 18 9 12 14 10 13 15 11 13 16 10 12 10 11 17 19 20 21 22 23 24 25 26 27 18 28 1.2145 1.2146 1.2054 1.1991 1.3906 1.3859 1.4619 1.3933 1.4292 1.4835 1.4322 1.4316 1.4903 1.3781 1.388 1.4337 1.4522 1.4847 1.1091 1.1126 1.1095 1.1075 1.1051 1.1045 1.1064 1.1042 1.1041 1.5489 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 13 11 11 13 10 5 5 10 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 3 3 12 4 4 17 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 14 14 13 15 15 13 16 16 12 10 11 11 8 9 9 7 9 9 8 17 17 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 18 18 17 28 28 106.9161 125.3295 127.7443 120.0332 120.1342 119.8259 126.4495 118.265 115.2838 104.7539 106.0533 130.3504 123.5907 129.1972 120.4338 110.3691 120.9994 126.9383 112.062 111.9055 126.058 122.0339 120.7445 121.8336 117.4219 110.7218 110.8338 111.0705 107.3926 107.3847 109.3037 110.1177 110.2737 110.2359 108.8553 108.8256 108.4893 110.0475 110.3619 110.3152 108.8845 108.9237 108.2625 123.2919 123.3787 113.3184 120.7434 125.7592 113.4974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 14 14 9 9 9 12 12 12 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 10 10 5 5 11 11 5 5 10 10 5 5 8 8 3 3 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 17 17 17 17 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 10 10 12 12 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 10 11 10 11 8 17 8 17 19 20 21 19 20 21 8 9 8 9 2 7 2 7 22 23 24 22 23 24 1 9 1 9 2 6 2 6 25 26 27 25 26 27 6 9 5 17 6 8 6 8 1 7 1 7 3 18 3 18 4 28 4 28 -0.3958 178.7463 178.5175 -2.3404 0.4893 -178.9298 -178.3895 2.1914 -94.0279 25.0443 146.7568 84.6573 -156.2706 -34.558 179.6568 -0.4027 0.5942 -179.4653 179.9545 0.0213 -0.98 179.0868 177.5063 57.3595 -62.4081 -1.5583 -121.705 118.5274 -179.085 0.7375 0.422 -179.7555 179.8387 -0.2289 0.3189 -179.7487 -0.0804 -120.2746 120.1329 179.481 59.2868 -60.3057 -179.952 0.1028 -0.3657 179.0803 -179.7658 0.185 1.0191 -179.0301 -0.3161 179.8742 178.6942 -1.1155 -9.7428 171.4258 170.8929 -7.9384 81.336 -98.5916 -99.8338 80.2386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7389 LenP2D= 24565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.18D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00251 0.00485 0.00590 0.00941 0.01007 0.01157 0.01281 0.01409 0.01420 0.01515 0.01633 0.01654 0.01980 0.02949 0.03877 0.04169 0.04484 0.06318 0.07338 0.07379 0.07520 0.07556 0.07608 0.07613 0.13574 0.15711 0.15896 0.15928 0.15999 0.16001 0.16004 0.16017 0.16064 0.16314 0.19481 0.21420 0.23929 0.24298 0.24945 0.24993 0.25001 0.25008 0.25026 0.25058 0.25079 0.25196 0.26886 0.28792 0.29803 0.32324 0.32464 0.32651 0.32837 0.32890 0.33120 0.33162 0.33206 0.33235 0.33310 0.33605 0.33789 0.34557 0.36366 0.37034 0.37552 0.39248 0.39388 0.40611 0.44558 0.45770 0.46148 0.47854 0.48956 0.69325 0.97730 0.99361 1.04001 RFO step: Lambda=-1.23145680D-07. 1 2 0.00082552 0.00000047 0.00000071 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.39739 2.38098 2.39459 2.36125 2.62559 2.64971 2.80004 2.61528 2.67560 2.79213 2.70542 2.70289 2.80374 2.59273 2.60830 2.67534 2.74327 2.77707 2.08063 2.07839 2.08066 2.07737 2.08370 2.08376 2.07714 2.08224 2.08201 2.92269 2.10114 1.85720 2.19656 2.22943 2.09263 2.10085 2.08971 2.22134 2.05457 2.00728 1.82353 1.85013 2.28833 2.14473 2.21087 2.12677 1.94555 2.13501 2.20279 1.94538 1.94837 2.17416 2.16065 2.13491 2.11275 2.03552 1.91575 1.88270 1.91598 1.93323 1.88318 1.93320 1.87910 1.91992 1.92012 1.92278 1.92257 1.89944 1.87604 1.91867 1.91832 1.92977 1.93062 1.89064 2.15389 2.12465 2.00465 2.12428 2.14665 2.01225 -0.00069 3.14082 3.14047 -0.00120 0.00001 -3.14033 -3.14114 0.00170 -2.10772 0.00024 2.10830 1.03335 3.14131 -1.03382 3.14041 -0.00077 -0.00093 3.14108 -3.14157 -0.00023 -0.00023 3.14111 3.13801 1.04248 -1.04979 -0.00333 -2.09886 2.09206 3.14095 -0.00111 -0.00007 3.14106 -3.14059 0.00125 0.00044 -3.14090 0.00840 -2.09301 2.11064 -3.13269 1.04908 -1.03045 3.14082 -0.00115 0.00070 3.14105 -3.14077 0.00118 0.00089 -3.14034 -0.00038 -3.14149 3.14112 0.00002 -0.00288 3.13815 3.14011 -0.00205 -0.00098 3.13979 3.14117 -0.00124 0.00004 -0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00002 -0.00011 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00006 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00018 -0.00020 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00008 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00007 0.00006 -0.00013 0.00019 0.00004 -0.00022 -0.00027 -0.00017 -0.00028 -0.00018 0.00051 -0.00039 0.00052 -0.00038 0.00027 0.00018 0.00024 0.00026 0.00016 0.00022 0.00010 0.00016 0.00012 0.00018 0.00043 -0.00019 0.00042 -0.00020 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00027 0.00008 -0.00022 -0.00035 0.00027 -0.00039 0.00022 -0.00009 -0.00009 -0.00011 -0.00005 -0.00005 -0.00007 0.00040 0.00035 -0.00053 0.00037 -0.00010 -0.00005 -0.00019 -0.00013 -0.00021 0.00011 -0.00010 0.00022 0.00073 0.00063 -0.00029 -0.00039 0.00021 0.00048 0.00031 0.00058 0.00006 0.00000 0.00006 0.00001 0.00012 -0.00005 0.00000 -0.00001 -0.00018 0.00008 -0.00008 0.00007 0.00015 -0.00005 0.00011 -0.00006 -0.00013 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00018 -0.00002 -0.00001 0.00011 -0.00011 -0.00014 0.00013 0.00001 -0.00003 -0.00010 0.00012 0.00008 0.00004 0.00001 -0.00005 -0.00009 0.00014 -0.00005 -0.00016 0.00015 0.00001 -0.00007 -0.00013 0.00020 0.00003 -0.00011 0.00008 -0.00014 0.00001 -0.00013 0.00014 0.00007 0.00005 0.00002 0.00004 0.00003 0.00001 -0.00003 -0.00006 0.00006 0.00003 0.00007 0.00002 -0.00010 -0.00009 -0.00015 0.00026 -0.00011 -0.00001 0.00019 -0.00017 0.00063 -0.00025 0.00055 -0.00033 0.00008 -0.00090 0.00016 -0.00083 -0.00086 -0.00077 -0.00079 -0.00095 -0.00086 -0.00088 0.00067 -0.00009 0.00032 -0.00044 -0.00041 0.00007 -0.00005 0.00043 0.00038 0.00034 0.00038 0.00003 -0.00002 0.00002 -0.00023 0.00042 -0.00024 0.00041 0.00020 -0.00027 0.00021 -0.00026 -0.00066 -0.00074 -0.00070 -0.00067 -0.00075 -0.00071 0.00049 0.00118 -0.00077 0.00020 -0.00051 -0.00117 0.00028 -0.00038 0.00128 0.00060 0.00027 -0.00041 0.00045 0.00075 -0.00064 -0.00035 -0.00047 -0.00011 -0.00077 -0.00041 0.00004 -0.00002 0.00006 0.00000 0.00013 -0.00010 -0.00002 0.00000 -0.00016 0.00005 -0.00005 0.00008 0.00011 -0.00008 0.00007 -0.00006 -0.00011 -0.00016 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00023 0.00005 0.00000 0.00013 -0.00013 -0.00012 0.00011 0.00001 0.00000 -0.00006 0.00007 0.00008 0.00002 0.00002 -0.00004 -0.00008 0.00012 -0.00004 -0.00011 0.00012 -0.00001 -0.00005 0.00005 0.00000 0.00006 -0.00011 0.00005 -0.00013 -0.00001 -0.00009 0.00006 0.00008 0.00009 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00001 0.00007 0.00004 -0.00010 -0.00006 -0.00008 0.00032 -0.00024 0.00017 0.00023 -0.00040 0.00036 -0.00042 0.00027 -0.00051 0.00059 -0.00130 0.00068 -0.00121 -0.00059 -0.00059 -0.00055 -0.00070 -0.00070 -0.00066 0.00078 0.00008 0.00044 -0.00027 0.00002 -0.00012 0.00036 0.00022 0.00039 0.00034 0.00037 0.00005 0.00000 0.00003 -0.00020 0.00015 -0.00016 0.00019 -0.00014 0.00000 -0.00018 -0.00004 -0.00075 -0.00083 -0.00081 -0.00072 -0.00080 -0.00078 0.00089 0.00153 -0.00130 0.00057 -0.00061 -0.00121 0.00009 -0.00051 0.00107 0.00070 0.00017 -0.00019 0.00118 0.00138 -0.00093 -0.00073 -0.00026 0.00037 -0.00045 0.00017 2.39744 2.38096 2.39465 2.36124 2.62572 2.64961 2.80002 2.61528 2.67545 2.79218 2.70536 2.70297 2.80385 2.59266 2.60837 2.67528 2.74316 2.77691 2.08063 2.07838 2.08064 2.07739 2.08369 2.08375 2.07717 2.08221 2.08202 2.92292 2.10119 1.85720 2.19669 2.22930 2.09252 2.10095 2.08972 2.22133 2.05451 2.00734 1.82361 1.85015 2.28835 2.14469 2.21079 2.12689 1.94551 2.13490 2.20291 1.94537 1.94832 2.17422 2.16065 2.13497 2.11264 2.03557 1.91562 1.88269 1.91588 1.93329 1.88326 1.93329 1.87911 1.91995 1.92014 1.92280 1.92254 1.89939 1.87608 1.91868 1.91839 1.92981 1.93052 1.89058 2.15381 2.12496 2.00441 2.12445 2.14688 2.01185 -0.00033 3.14040 3.14074 -0.00171 0.00060 3.14155 -3.14046 0.00050 -2.10830 -0.00035 2.10775 1.03266 3.14061 -1.03447 3.14119 -0.00069 -0.00049 3.14081 -3.14155 -0.00034 0.00013 3.14134 3.13840 1.04283 -1.04942 -0.00328 -2.09885 2.09209 3.14075 -0.00096 -0.00023 3.14125 -3.14073 0.00125 0.00026 -3.14094 0.00765 -2.09385 2.10983 -3.13341 1.04828 -1.03122 -3.14147 0.00038 -0.00060 -3.14156 -3.14138 -0.00003 0.00099 -3.14085 0.00069 -3.14079 3.14130 -0.00018 -0.00170 3.13953 3.13918 -0.00278 -0.00124 3.14016 3.14071 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.004514 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.011871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 14 14 14 15 15 15 16 16 16 17 18 11 13 17 18 9 12 14 10 13 15 11 13 16 10 12 10 11 17 19 20 21 22 23 24 25 26 27 18 28 1.2686 1.26 1.2672 1.2495 1.3894 1.4022 1.4817 1.3839 1.4159 1.4775 1.4316 1.4303 1.4837 1.372 1.3803 1.4157 1.4517 1.4696 1.101 1.0998 1.101 1.0993 1.1026 1.1027 1.0992 1.1019 1.1018 1.5466 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 12 10 10 13 11 11 13 10 5 5 10 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 3 3 12 4 4 17 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 14 14 13 15 15 13 16 16 12 10 11 11 8 9 9 7 9 9 8 17 17 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 18 18 17 28 28 106.4097 125.8535 127.7368 119.8989 120.3698 119.7313 127.2731 117.7184 115.0085 104.4808 106.0046 131.1116 122.8838 126.6733 121.8549 111.4717 122.327 126.2108 111.4622 111.6332 124.5704 123.7963 122.3212 121.0518 116.627 109.7642 107.8708 109.7775 110.7659 107.8984 110.7645 107.6647 110.0032 110.0147 110.1672 110.1549 108.8298 107.489 109.9319 109.9117 110.5676 110.6164 108.3257 123.4089 121.7334 114.8577 121.7124 122.9941 115.2936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 14 14 9 9 14 14 9 9 9 12 12 12 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 10 10 5 5 11 11 5 5 10 10 5 5 8 8 3 3 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 17 17 17 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 10 10 12 12 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 10 11 10 11 8 17 8 17 19 20 21 19 20 21 8 9 8 9 2 7 2 7 22 23 24 22 23 24 1 9 1 9 2 6 2 6 25 26 27 25 26 27 6 9 5 17 6 8 6 8 1 7 1 7 3 18 3 18 4 28 4 -0.0397 179.9559 179.9355 -0.0689 0.0005 180.0721 -179.9741 0.0976 -120.7632 0.0137 120.7967 59.2067 179.9836 -59.2334 179.9323 -0.044 -0.0533 179.9705 -179.9987 -0.0131 -0.0131 179.9725 179.7949 59.7299 -60.1485 -0.1906 -120.2556 119.866 179.9629 -0.0636 -0.0041 179.9693 -179.9424 0.0718 0.0254 -179.9604 0.4813 -119.9209 120.9309 -179.4898 60.108 -59.0402 -180.0442 -0.0658 0.0399 -180.0311 -179.9527 0.0677 0.0512 -179.9283 -0.0219 -179.994 179.9731 0.0009 -0.1648 179.8027 179.9153 -0.1172 -0.0562 179.8969 179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.13139999999987 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620986 0.000000 5.893057 8.077765 0.000000 7.523920 8.107643 3.121495 0.000000 3.083710 5.408493 2.969736 4.568342 0.000000 4.156173 2.300578 5.930840 5.852523 3.579196 0.000000 2.306088 2.314950 6.683996 7.478123 3.748741 2.444733 0.000000 4.696349 4.793227 3.612506 3.526704 2.298362 2.503560 4.149331 0.000000 2.388272 4.049423 4.292649 5.370762 1.390573 2.453708 2.392169 2.308736 0.000000 3.679562 3.551312 4.556827 4.824915 2.256509 1.393339 2.786634 1.378147 1.433706 0.000000 1.214539 3.648865 5.546108 6.782294 2.580216 2.943017 1.432197 3.693109 1.452196 2.543260 0.000000 4.378238 5.730228 2.371087 3.310844 1.385868 3.562288 4.548953 1.388001 2.230654 2.190921 3.659513 0.000000 3.642153 1.214584 6.908116 7.150222 4.196240 1.429208 1.431607 3.767335 2.834906 2.444872 2.556749 4.582725 0.000000 3.110380 6.537490 2.981099 5.334359 1.461855 4.935699 4.567618 3.715193 2.534122 3.679070 3.177678 2.556943 5.330665 0.000000 5.639330 2.798584 6.628229 5.898806 4.739242 1.483455 3.811778 3.016742 3.814465 2.493466 4.426353 4.344942 2.520372 6.172272 0.000000 2.776788 2.727102 8.027535 8.939962 5.060427 3.778523 1.490323 5.639637 3.777323 4.275175 2.508741 5.986474 2.468411 5.639521 4.988435 0.000000 5.640239 7.170274 1.205357 2.394997 2.558789 4.943371 6.025879 2.513411 3.674645 3.619127 5.062899 1.484747 6.045459 3.155286 5.510440 7.449039 0.000000 6.902696 7.614092 2.430322 1.199109 3.862546 5.315512 6.894507 2.850375 4.710916 4.202828 6.157551 2.534637 6.611747 4.668495 5.468308 8.371941 1.548940 0.000000 3.487900 6.974632 3.159608 5.854252 2.124695 5.421311 5.003849 4.204772 3.097663 4.198624 3.645349 3.060944 5.789049 1.109052 6.640728 6.008665 3.504599 5.027408 0.000000 2.404549 6.413950 4.034726 6.224407 2.128825 5.138432 4.255917 4.395622 2.704710 4.052490 2.831543 3.419166 5.251798 1.112622 6.496421 5.106553 4.178100 5.650328 1.790427 0.000000 4.077974 7.402101 2.428799 4.902817 2.129407 5.664763 5.511886 4.094017 3.380152 4.340489 4.147281 2.782674 6.192155 1.109544 6.790299 6.608195 2.889081 4.385535 1.787854 1.812514 0.000000 6.099086 2.345160 7.708326 6.958272 5.659468 2.134760 4.007878 4.099219 4.588044 3.407437 4.919572 5.395739 2.583143 7.052292 1.107450 4.919499 6.603933 6.567148 7.516190 7.263955 7.729330 0.000000 6.104723 3.579375 6.487266 5.303578 4.887038 2.134947 4.447096 2.975097 4.143075 2.786198 4.910840 4.310822 3.256536 6.329990 1.105105 5.664880 5.322022 5.081110 6.922245 6.693371 6.790047 1.799652 0.000000 6.126095 3.537569 6.513646 5.798962 4.928337 2.133993 4.441126 3.033463 4.170181 2.819274 4.926478 4.368587 3.236659 6.361064 1.104473 5.650035 5.394746 5.234504 6.679364 6.827523 6.976493 1.798805 1.793115 0.000000 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.15523 1.17458 0.81378 0.80400 0.46119 0.70914 0.87819 0.91813 0.13098 0.12280 0.07319 0.50532 0.23961 0.49864 0.22148 0.50172 0.22967 0.50013 0.22695 0.50767 0.23949 0.50865 0.24341 0.50125 0.22825 0.50737 0.23775 0.50752 0.23834 0.51541 0.28974 -1.6989 0.4204 -1.7429 2.4699 -122.9706 -104.1554 -102.3259 -0.8066 -7.5088 3.4945 -13.1533 5.6619 7.4914 -0.8066 -7.5088 3.4945 -63.0637 -21.8847 -2.9754 16.4007 35.0276 -30.3782 -1.7501 2.8509 -6.6890 17.2113 -4753.6134 -1606.4989 -160.9380 -223.3441 -152.4831 93.9413 9.6591 -12.3740 2.9713 -1147.4553 -762.2269 -299.7567 80.8551 -14.2748 10.1534 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 0 240.13139999999987 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709872 0.000000 5.893251 8.135933 0.000000 8.072348 8.915032 2.869959 0.000000 3.114794 5.451552 2.964473 4.959808 0.000000 4.202443 2.345167 5.940398 6.570586 3.564030 0.000000 2.366759 2.343591 6.678727 8.140816 3.742627 2.421923 0.000000 4.731172 4.800190 3.670904 4.147917 2.301770 2.462896 4.110036 0.000000 2.427503 4.096479 4.296261 5.929478 1.389402 2.446979 2.382814 2.304062 0.000000 3.703345 3.585101 4.577910 5.490493 2.240399 1.383948 2.747895 1.372015 1.415727 0.000000 1.268645 3.688989 5.545795 7.369287 2.586545 2.934625 1.431645 3.681359 1.451675 2.518591 0.000000 4.424499 5.754786 2.411634 3.701587 1.402164 3.529222 4.532727 1.380254 2.235450 2.175913 3.668169 0.000000 3.707176 1.259962 6.915432 7.873512 4.193019 1.415869 1.430309 3.725869 2.837006 2.423529 2.564297 4.560238 0.000000 3.143664 6.611249 2.930604 5.540303 1.481717 4.947151 4.597894 3.737186 2.556862 3.684109 3.213572 2.589341 5.361032 0.000000 5.679972 2.830711 6.626388 6.623563 4.707925 1.477531 3.787378 2.955543 3.797446 2.483154 4.412096 4.285249 2.502550 6.165636 0.000000 2.810534 2.720394 8.013673 9.608172 5.049722 3.749793 1.483673 5.593673 3.759920 4.230006 2.495362 5.967079 2.457911 5.666930 4.960384 0.000000 5.654941 7.183515 1.267161 2.446430 2.542459 4.903963 5.992982 2.514210 3.657249 3.599484 5.049886 1.469564 6.010540 3.143119 5.448028 7.412505 0.000000 6.961599 7.674986 2.461571 1.249517 3.878407 5.329833 6.907010 2.898823 4.738630 4.242114 6.187478 2.542149 6.624646 4.672642 5.456988 8.379559 1.546621 0.000000 3.862592 7.275391 2.697795 5.378805 2.123925 5.548352 5.315142 4.139723 3.263857 4.262297 3.962309 2.912535 6.031844 1.101023 6.691490 6.376433 3.137378 4.641567 0.000000 2.295607 6.387871 4.027880 6.618494 2.098883 5.071358 4.178430 4.378444 2.634215 3.984900 2.747134 3.437334 5.187780 1.099836 6.427581 5.022959 4.197543 5.703721 1.811235 0.000000 3.861557 7.276577 2.697667 5.376653 2.124104 5.549634 5.315304 4.140273 3.264202 4.263223 3.962156 2.912909 6.032824 1.101040 6.693158 6.376135 3.136722 4.639602 1.780357 1.811233 0.000000 6.102672 2.318248 7.689879 7.710720 5.603406 2.092199 3.942882 4.023337 4.539173 3.365780 4.866888 5.320177 2.519870 7.021308 1.099298 4.851025 6.529323 6.552891 7.581931 7.160720 7.582788 0.000000 6.145876 3.588024 6.489552 6.242311 4.864707 2.124509 4.414017 2.936162 4.130619 2.788737 4.896644 4.266401 3.225932 6.324396 1.102648 5.624666 5.283518 5.131324 6.914581 6.686733 6.681946 1.805571 0.000000 6.146006 3.584012 6.494611 6.251379 4.867808 2.124678 4.412855 2.942416 4.132506 2.791733 4.896816 4.271419 3.223757 6.326754 1.102681 5.622647 5.289746 5.140438 6.682398 6.687999 6.919356 1.805461 1.793489 0.000000 2.268723 3.799072 7.974769 9.852503 5.045606 4.515017 2.095152 6.021815 3.923407 4.713994 2.489564 6.153957 3.368511 5.373271 5.841420 1.099173 7.537754 8.658979 6.067636 4.564139 6.069435 5.847605 6.463206 6.459197 0.000000 3.563417 2.690421 8.616651 10.099946 5.683086 4.065225 2.128391 6.055162 4.381212 4.703057 3.219555 6.523701 2.736061 6.348551 5.123164 1.101876 7.970409 8.867208 7.159351 5.729783 6.932278 4.876349 5.662131 5.937312 1.809225 0.000000 3.573615 2.675306 8.622737 10.104033 5.688753 4.059749 2.128044 6.055722 4.385130 4.702641 3.225438 6.527295 2.727798 6.356793 5.114756 1.101753 7.975031 8.870808 6.942178 5.739144 7.166230 4.866044 5.930369 5.652741 1.809658 1.786448 0.000000 6.983131 7.002402 3.400755 2.076215 4.060946 4.684043 6.550858 2.441865 4.613391 3.805905 6.049950 2.659752 6.055594 5.131713 4.574731 8.034243 2.257824 1.111877 5.221199 6.070467 5.218657 5.652304 4.202803 4.214401 8.447661 8.463102 8.465592 0.000000 0.8081305 0.2646856 0.2001446 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7356 LenP2D= 24473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.443061150076 -904.548061779783 0.894999370294 -905.219232971195 -0.671171191412 -905.799665476638 -0.580432505443 -905.824098155933 -0.024432679295 -905.845630932450 -0.021532776517 -905.850050849410 -0.004419916960 -905.850385057420 -0.000334208010 -905.850424571765 -0.000039514345 -905.850433061928 -0.000008490162 -905.850528985838 -0.000095923911 -905.850527152455 0.000001833383 -905.850529558699 -0.000002406244 -905.850529518541 0.000000040158 -905.850529590617 -0.000000072076 -905.850529593159 -0.000000002542 -905.850529593497 -0.000000000338 -905.850529593538 -0.000000000041 -905.850529593542 -0.000000000005 -905.850529594 19 9.025027114405e+02 -4.748699381572e+03 1.624567046219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68390920e-01 1.65406762e-01 -6.85702907e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008648352 0.076796403 0.005289278 -0.054843473 -0.035461691 0.000928670 0.050154549 0.073772412 -0.007747310 0.033799220 -0.028464096 0.065187201 -0.006624909 -0.000146134 0.001861086 0.008753597 0.001665630 0.000559294 -0.000596047 -0.005515548 -0.000145261 0.000850648 0.002430353 0.001445611 0.000254865 -0.016594849 -0.001399205 -0.003425200 0.016736437 0.000569036 0.007884546 -0.062629802 -0.004181293 0.000224265 -0.015036652 -0.000084798 0.048060240 0.028368654 -0.001393182 0.004574612 0.021712415 0.003571075 -0.001469277 -0.003043754 0.000248487 -0.001740202 0.001737751 0.000228571 -0.055971350 -0.066064558 0.002589888 -0.033870092 0.030573006 -0.052698401 0.000113870 -0.002508381 0.002158607 0.003322161 -0.008051867 -0.003444078 -0.005228700 -0.004046392 -0.003159022 0.002704314 0.006768874 -0.000182152 0.000026821 0.001894021 -0.000788424 0.000260596 0.001225136 0.000458922 0.005479405 -0.004927530 -0.000582432 0.001394838 -0.001269696 -0.001083617 0.001360876 -0.001367538 0.000740595 0.003198178 -0.008552605 -0.008947145 0.076796403 0.023373730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.873830277578 -905.873861816579 -0.000031539001 -905.873861490433 0.000000326146 -905.873862123553 -0.000000633120 -905.873862266215 -0.000000142662 -905.873862300357 -0.000000034142 -905.873862301060 -0.000000000703 -905.873862301284 -0.000000000223 -905.873862301357 -0.000000000074 -905.873862301351 0.000000000006 -905.873862301 10 9.019503578033e+02 -4.730667043813e+03 1.615717975008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -18.797968 -18.793948 -18.778264 -18.770757 -14.119524 -14.092969 -14.086979 -14.045631 -10.067305 -10.052511 -10.025160 -10.017582 -10.014108 -10.009157 -9.995431 -9.957270 -9.952646 -9.943507 -1.016089 -1.001578 -0.991844 -0.983968 -0.972831 -0.922963 -0.886781 -0.863986 -0.763984 -0.710875 -0.694146 -0.680784 -0.662542 -0.627740 -0.607051 -0.576772 -0.554862 -0.513668 -0.504246 -0.483991 -0.480738 -0.474225 -0.453857 -0.444769 -0.430340 -0.429178 -0.407633 -0.404847 -0.400722 -0.395933 -0.392522 -0.389885 -0.385854 -0.374822 -0.370709 -0.368776 -0.366466 -0.345791 -0.311523 -0.283726 -0.282676 -0.265219 -0.261297 -0.259357 -0.241843 -0.229020 -0.217659 -0.162790 -0.100550 -0.064023 -0.054431 0.016590 0.042310 0.045385 0.053151 0.057849 0.069035 0.082792 0.085668 0.106827 0.107500 0.115735 0.121768 0.126009 0.142411 0.152275 0.152370 0.156897 0.160067 0.161957 0.181498 0.181777 0.188561 0.189877 0.199952 0.203337 0.218271 0.219807 0.230423 0.237669 0.245849 0.250409 0.257742 0.261791 0.277348 0.278774 0.286086 0.301405 0.305286 0.310657 0.315257 0.323076 0.334351 0.339158 0.355581 0.361595 0.366564 0.382144 0.396619 0.404504 0.406344 0.409948 0.438090 0.455164 0.456527 0.458815 0.465026 0.484784 0.489014 0.498599 0.513390 0.525233 0.567439 0.572836 0.596064 0.607784 0.614677 0.633872 0.659211 0.703394 0.709482 0.718817 0.740882 0.751633 0.751874 0.758121 0.762966 0.775466 0.788549 0.796273 0.809852 0.830181 0.863647 0.870584 0.879341 0.896534 0.906866 0.916472 0.935444 0.972161 0.994298 1.004338 1.027161 1.046520 1.053620 1.063268 1.068205 1.086805 1.107406 1.133260 1.147877 1.191164 1.212164 1.244352 1.252444 1.271228 1.403161 1.417655 1.426218 1.503672 1.653088 1.657914 1.668311 1.691425 22.264702 22.369989 22.415991 22.479034 22.517875 22.532877 22.538667 22.560407 22.596989 22.657826 31.441364 31.458404 31.475847 31.538790 41.495875 41.510972 41.524788 41.531641 29.116909 29.116868 29.117330 29.117305 22.045046 22.044822 22.045629 22.046039 15.958711 15.956250 15.954754 15.952257 15.953912 15.954664 15.951357 15.956499 15.957041 15.956871 2.056450 2.295944 2.393768 2.505271 2.723966 2.198495 2.199263 2.067090 1.796054 1.653274 1.590537 1.743588 1.785605 1.777040 1.757642 1.721679 1.561774 1.766223 1.905386 1.115648 1.598021 1.460649 1.183897 1.635196 1.848199 1.144252 1.944815 1.366505 1.932402 2.216408 1.208593 2.164332 1.743182 1.375465 1.507264 1.319117 1.614176 1.948975 1.651069 1.959432 1.739522 2.361389 2.451526 2.035935 2.471302 1.939579 2.337023 2.132812 2.070368 2.106479 2.246721 2.208565 2.044569 2.291296 1.907922 1.715386 1.699495 1.365748 1.743051 1.700018 1.880030 1.478466 1.811113 1.814588 0.837496 1.799619 1.233865 1.436962 0.945206 2.093158 1.534940 1.514122 1.682360 1.293442 1.370675 2.070545 2.115436 1.318476 1.961779 1.923168 1.904575 1.310248 2.068321 2.177760 1.300940 1.657591 1.688820 2.107282 2.089540 2.650228 1.335059 1.973646 2.192143 1.323857 2.057415 1.901016 1.282391 2.145161 2.623448 1.785339 1.482941 2.533726 2.887009 3.071956 2.486746 1.534219 2.388648 2.346058 2.602521 3.260321 3.284788 2.265636 2.538360 2.099982 2.258269 2.281622 2.315059 2.282390 2.324990 2.519168 2.547878 2.447546 2.596602 2.594131 2.591311 2.592748 2.629250 2.537582 2.743277 2.507213 2.994869 2.849748 2.761378 3.000087 2.812737 2.624958 2.973761 2.707438 2.831871 2.695283 2.605562 2.734767 2.875293 2.542822 2.933483 2.550252 2.542657 2.884617 2.694640 2.867528 2.866650 2.873932 2.872133 2.772469 2.851493 2.918484 3.862354 4.031041 4.170166 4.414960 5.165017 5.140133 5.124800 5.179509 57.410298 57.407817 57.409254 57.393349 57.393908 57.392605 57.395450 57.394431 57.393062 57.394350 80.072677 80.072207 80.072417 80.069085 105.843926 105.843285 105.844413 105.843083 9.019503578033D+02 PT4234.800S 2017-10-19T18:21:53.000+02:00 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 28 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.226371 -0.216070 -0.149018 -0.121179 -0.139425 -0.189319 -0.230940 -0.071099 0.097925 0.103645 0.177116 0.114123 0.205396 -0.634129 -0.615737 -0.603734 0.033182 -0.085989 0.255068 0.279881 0.268611 0.272921 0.252840 0.247943 0.270492 0.254883 0.254138 0.194847 0.00000 -14.09297 -14.08698 -14.04563 -10.06731 -10.05251 -10.02516 -10.01758 -10.01411 -10.00916 -9.99543 -9.95727 -9.95265 -9.94351 -1.01609 -1.00158 -0.99184 -0.98397 -0.97283 -0.92296 -0.88678 -0.86399 -0.76398 -0.71088 -0.69415 -0.68078 -0.66254 -0.62774 -0.60705 -0.57677 -0.55486 -0.51367 -0.50425 -0.48399 -0.48074 -0.47423 -0.45386 -0.44477 -0.43034 -0.42918 -0.40763 -0.40485 -0.40072 -0.39593 -0.39252 -0.38989 -0.38585 -0.37482 -0.37071 -0.36878 -0.36647 -0.34579 -0.31152 -0.28373 -0.28268 -0.26522 -0.26130 -0.25936 -0.24184 -0.22902 -0.21766 -0.16279 -0.10055 -0.06402 -0.05443 0.01659 0.04231 0.04538 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85915 0.97351 0.87110 1.30585 1.02840 1.03730 0.44418 0.22177 0.38561 1.13252 0.85917 0.97403 0.85941 1.11437 1.20746 1.05844 0.28246 0.36459 0.39454 1.13258 0.85908 0.98285 0.87054 1.28197 1.12908 0.93739 0.37372 0.26115 0.34065 1.13261 0.85904 0.98942 0.85660 1.08144 1.36947 0.88955 0.19928 0.43760 0.32388 1.15925 0.83090 0.83462 0.72804 0.97426 1.00251 1.08672 0.07673 0.08169 0.38626 1.15913 0.83108 0.82140 0.71020 0.95898 0.97784 1.16707 0.02808 0.09894 0.41397 1.15927 0.83098 0.82812 0.72118 0.97495 0.95146 1.13722 0.11904 0.06102 0.43735 1.15979 0.83023 0.88589 0.77406 0.92603 1.09411 0.89390 -0.03099 0.24346 0.30649 1.17418 0.81400 0.75235 0.34610 0.85542 0.89939 0.88461 -0.07009 -0.01404 0.22243 1.17424 0.81402 0.76683 0.30181 0.86451 0.89895 0.84584 -0.05767 0.08924 0.20451 1.17447 0.81395 0.78587 0.21297 0.87943 0.85876 0.77229 0.11828 0.05177 0.16385 1.17438 0.81401 0.77316 0.32422 0.91280 0.80165 0.84870 -0.12223 0.11169 0.22029 1.17443 0.81436 0.78608 0.16183 0.85827 0.84570 0.80102 0.07085 0.11588 0.16222 1.17423 0.81433 0.73767 0.73029 0.99428 0.72905 0.97479 0.17739 0.07978 0.21168 1.17423 0.81435 0.73603 0.71365 0.99610 0.73091 0.96803 0.19109 0.07591 0.21200 1.17424 0.81433 0.73619 0.70658 0.76052 0.96359 0.96838 0.07254 0.18030 0.21997 1.17457 0.81380 0.78583 0.42015 0.89892 0.88748 0.70316 0.10509 -0.00226 0.17383 1.17467 0.81386 0.80478 0.48787 0.87549 0.95597 0.63996 0.04511 0.16917 0.15839 0.50642 0.23051 0.50225 0.20993 0.50641 0.23055 0.50284 0.22145 0.50858 0.24036 0.50859 0.24036 0.50395 0.22512 0.50769 0.23549 0.50764 0.23524 0.50741 0.25780 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.259412 -0.246992 -0.169016 -0.138898 -0.160997 -0.166673 -0.220593 -0.082983 0.135659 0.097713 0.168368 0.141336 0.209367 -0.623491 -0.612317 -0.596642 0.039425 -0.125283 0.263068 0.287821 0.263041 0.275712 0.251061 0.251051 0.270936 0.256820 0.257128 0.234790 0.00000 -1.33602423e+00 -1.42950475e-01 3.04013146e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3958 -0.3633 0.0773 3.4161 -140.2398 -103.7479 -100.3532 -1.6370 1.1623 -0.0790 -25.4595 11.0324 14.4271 -1.6370 1.1623 -0.0790 -181.3088 -33.1587 13.2004 21.9654 40.1115 13.2557 5.5808 -1.2160 2.8698 -0.3652 -5756.8480 -1600.3479 -119.3343 -153.3745 96.0220 73.2884 -30.0460 56.8961 -29.7023 -1191.5859 -754.2339 -288.6494 -14.9639 26.4387 0.2501 0 -905.8738623 5.37E-9 3.271E-5 -18.9285246,8.2023159,10.7262088,-1.2170541,0.8641419,-0.0587346 C01[X(C10H10N4O4)] -1.3360242 -0.1429505 0.0304013 @ -0.000026153 0.000036923 -0.000007875 -0.000004712 0.000020707 0.000012559 -0.000010914 0.000041466 -0.000003002 -0.000008564 -0.000005349 -0.000016381 0.000048400 -0.000001059 -0.000009093 -0.000026205 -0.000001114 0.000024932 0.000007958 0.000015962 0.000006955 -0.000040870 0.000002172 -0.000105158 -0.000059028 -0.000032601 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AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000191840 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.13139999999987 0 1 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-782.inp" -scrdir="/scratch/" chk=000191840-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 000191840 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000034 0.014761 0.004659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.170466e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.1248395762 200 472 200 65 65 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 28 28 28 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 0 240.13139999999987 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709872 0.000000 5.893252 8.135933 0.000000 8.072348 8.915032 2.869959 0.000000 3.114795 5.451552 2.964473 4.959807 0.000000 4.202443 2.345167 5.940398 6.570586 3.564030 0.000000 2.366758 2.343591 6.678727 8.140815 3.742626 2.421923 0.000000 4.731173 4.800191 3.670903 4.147916 2.301769 2.462896 4.110036 0.000000 2.427503 4.096479 4.296261 5.929478 1.389402 2.446979 2.382813 2.304063 0.000000 3.703346 3.585101 4.577910 5.490493 2.240399 1.383948 2.747895 1.372015 1.415727 0.000000 1.268645 3.688989 5.545794 7.369286 2.586545 2.934625 1.431644 3.681359 1.451674 2.518591 0.000000 4.424499 5.754786 2.411634 3.701587 1.402164 3.529222 4.532726 1.380253 2.235450 2.175912 3.668169 0.000000 3.707176 1.259962 6.915433 7.873512 4.193019 1.415869 1.430309 3.725869 2.837006 2.423530 2.564297 4.560238 0.000000 3.143664 6.611249 2.930605 5.540303 1.481717 4.947151 4.597893 3.737186 2.556862 3.684109 3.213571 2.589341 5.361032 0.000000 5.679972 2.830712 6.626388 6.623562 4.707924 1.477531 3.787378 2.955543 3.797447 2.483153 4.412096 4.285249 2.502550 6.165636 0.000000 2.810535 2.720394 8.013673 9.608172 5.049722 3.749793 1.483674 5.593674 3.759920 4.230006 2.495363 5.967079 2.457910 5.666930 4.960385 0.000000 5.654941 7.183515 1.267160 2.446429 2.542459 4.903963 5.992982 2.514210 3.657250 3.599484 5.049885 1.469564 6.010541 3.143119 5.448028 7.412505 0.000000 6.961600 7.674986 2.461571 1.249517 3.878407 5.329833 6.907010 2.898822 4.738630 4.242114 6.187478 2.542149 6.624646 4.672641 5.456988 8.379560 1.546621 0.000000 3.862592 7.275391 2.697795 5.378805 2.123925 5.548352 5.315141 4.139722 3.263856 4.262297 3.962309 2.912534 6.031843 1.101023 6.691489 6.376434 3.137377 4.641567 0.000000 2.295607 6.387871 4.027880 6.618494 2.098882 5.071358 4.178429 4.378443 2.634214 3.984899 2.747134 3.437334 5.187780 1.099835 6.427581 5.022959 4.197542 5.703720 1.811235 0.000000 3.861557 7.276577 2.697668 5.376653 2.124105 5.549634 5.315303 4.140273 3.264202 4.263223 3.962155 2.912910 6.032824 1.101040 6.693159 6.376135 3.136723 4.639602 1.780358 1.811233 0.000000 6.102673 2.318249 7.689878 7.710720 5.603406 2.092199 3.942883 4.023337 4.539173 3.365780 4.866888 5.320177 2.519870 7.021307 1.099298 4.851025 6.529323 6.552890 7.581930 7.160719 7.582788 0.000000 6.145876 3.588025 6.489551 6.242311 4.864707 2.124510 4.414017 2.936162 4.130619 2.788737 4.896644 4.266401 3.225933 6.324395 1.102648 5.624666 5.283518 5.131324 6.914581 6.686732 6.681946 1.805571 0.000000 6.146007 3.584012 6.494611 6.251379 4.867808 2.124678 4.412855 2.942416 4.132507 2.791734 4.896816 4.271419 3.223757 6.326754 1.102680 5.622647 5.289747 5.140438 6.682398 6.687999 6.919356 1.805461 1.793488 0.000000 2.268722 3.799072 7.974769 9.852502 5.045605 4.515016 2.095151 6.021815 3.923407 4.713994 2.489564 6.153956 3.368510 5.373271 5.841420 1.099173 7.537753 8.658979 6.067635 4.564139 6.069435 5.847604 6.463206 6.459197 0.000000 3.563417 2.690421 8.616651 10.099946 5.683086 4.065226 2.128392 6.055163 4.381212 4.703058 3.219556 6.523701 2.736061 6.348551 5.123165 1.101876 7.970410 8.867208 7.159352 5.729783 6.932279 4.876350 5.662131 5.937312 1.809225 0.000000 3.573615 2.675306 8.622737 10.104033 5.688753 4.059749 2.128044 6.055723 4.385130 4.702642 3.225439 6.527295 2.727798 6.356793 5.114757 1.101753 7.975031 8.870809 6.942178 5.739144 7.166230 4.866044 5.930370 5.652741 1.809658 1.786449 0.000000 6.983131 7.002402 3.400755 2.076214 4.060946 4.684043 6.550858 2.441865 4.613392 3.805905 6.049950 2.659752 6.055595 5.131713 4.574731 8.034243 2.257824 1.111877 5.221199 6.070467 5.218657 5.652304 4.202803 4.214402 8.447660 8.463103 8.465592 0.000000 C10H10N4O4 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 0 240.13139999999987 AuxInfo=1/0/N:14,15,16,18,17,9,12,10,11,13,8,5,6,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s1s7s9;s5s8;s2s6s7;s5;s6;s7;s3s12;s4s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8081305 0.2646856 0.2001446 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= 8256 NPrTT= 43186 LenC2= 7356 LenP2D= 24473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.432636226976 -904.240119302290 1.192516924686 -905.045220415367 -0.805101113077 -905.797547924685 -0.752327509318 -905.811300528793 -0.013752604108 -905.867355775475 -0.056055246682 -905.872787774816 -0.005431999341 -905.873577461652 -0.000789686836 -905.873663694429 -0.000086232777 -905.873696812049 -0.000033117620 -905.873698934742 -0.000002122693 -905.873862261338 -0.000163326596 -905.873862364101 -0.000000102763 -905.873862473999 -0.000000109898 -905.873862635388 -0.000000161390 -905.873862654583 -0.000000019195 -905.873862655510 -0.000000000927 -905.873862655695 -0.000000000185 -905.873862655741 -0.000000000046 -905.873862655756 -0.000000000015 -905.873862656 20 9.019503572378e+02 -4.730667032289e+03 1.615717972819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083730. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 1.29D+03 2.92D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 4.06D+02 3.82D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.14D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.54D-03 4.40D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.15D-07 4.58D-05. 20 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.99D-11 9.39D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 6.94D-15 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.849 1.743 163.469 0.047 -0.010 70.865 602.897 10.897 360.630 0.166 -0.017 111.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.700S 2017-10-19T18:28:49.000+02:00 -18.79797 -18.79395 -18.77826 -18.77076 -14.11953 -14.09297 -14.08697 -14.04563 -10.06730 -10.05251 -10.02516 -10.01758 -10.01411 -10.00916 -9.99543 -9.95727 -9.95265 -9.94351 -1.01609 -1.00158 -0.99184 -0.98397 -0.97283 -0.92296 -0.88678 -0.86399 -0.76398 -0.71088 -0.69415 -0.68078 -0.66254 -0.62774 -0.60705 -0.57677 -0.55486 -0.51367 -0.50425 -0.48399 -0.48074 -0.47423 -0.45386 -0.44477 -0.43034 -0.42918 -0.40763 -0.40485 -0.40072 -0.39593 -0.39252 -0.38989 -0.38585 -0.37482 -0.37071 -0.36878 -0.36647 -0.34579 -0.31152 -0.28373 -0.28268 -0.26522 -0.26130 -0.25936 -0.24184 -0.22902 -0.21766 -0.16279 -0.10055 -0.06402 -0.05443 0.01659 0.04231 0.04538 0.05315 0.05785 0.06904 0.08279 0.08567 0.10683 0.10750 0.11573 0.12177 0.12601 0.14241 0.15228 0.15238 0.15690 0.16006 0.16196 0.18151 0.18178 0.18857 0.18987 0.19995 0.20333 0.21827 0.21981 0.23043 0.23768 0.24585 0.25041 0.25774 0.26179 0.27736 0.27879 0.28609 0.30141 0.30529 0.31066 0.31525 0.32307 0.33435 0.33916 0.35559 0.36160 0.36656 0.38214 0.39662 0.40451 0.40635 0.40995 0.43809 0.45516 0.45653 0.45882 0.46503 0.48478 0.48902 0.49860 0.51339 0.52523 0.56744 0.57283 0.59606 0.60778 0.61468 0.63387 0.65920 0.70340 0.70948 0.71881 0.74089 0.75164 0.75187 0.75813 0.76297 0.77547 0.78855 0.79627 0.80985 0.83018 0.86365 0.87059 0.87935 0.89654 0.90687 0.91647 0.93545 0.97216 0.99431 1.00435 1.02716 1.04652 1.05363 1.06327 1.06821 1.08682 1.10741 1.13326 1.14788 1.19116 1.21216 1.24436 1.25244 1.27123 1.40317 1.41766 1.42622 1.50366 1.65309 1.65792 1.66831 1.69142 22.26470 22.36999 22.41599 22.47903 22.51787 22.53288 22.53867 22.56041 22.59699 22.65783 31.44136 31.45840 31.47585 31.53879 41.49588 41.51097 41.52479 41.53164 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.259408 -0.247004 -0.169014 -0.138897 -0.160953 -0.166754 -0.220624 -0.082998 0.135580 0.097805 0.168378 0.141279 0.209468 -0.623485 -0.612295 -0.596653 0.039433 -0.125276 0.263069 0.287825 0.263036 0.275703 0.251059 0.251043 0.270939 0.256824 0.257125 0.234797 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 O O O O N N N N C C C C C C C C C C -0.259408 -0.247004 -0.169014 -0.138897 -0.160953 -0.166754 -0.220624 -0.082998 0.135580 0.097805 0.168378 0.141279 0.209468 0.190444 0.165511 0.188234 0.039433 0.109521 0.00000 1.33777482e+00 1.29304341e-01 4.52427068e-05 2.67849491e+02 1.74259491e+00 1.63468572e+02 4.74581394e-02 -9.92656079e-03 7.08646550e+01 -6.0616 -0.0006 -0.0005 0.0003 1.9287 9.0681 40.8086 63.7294 92.3852 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 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 40.7837 63.7293 92.3819 95.3054 105.3863 105.4559 110.9089 123.4909 131.8490 153.9664 208.8464 226.3570 254.4004 264.7926 288.6713 308.6400 326.1173 337.3369 375.2398 390.6013 390.9124 435.4131 463.3236 513.0621 526.9646 571.8900 653.7340 671.9751 702.3642 711.2959 719.6499 753.5615 778.0431 819.2046 911.7318 958.0570 968.7431 976.7550 1038.4882 1055.0918 1127.5784 1128.6451 1132.5474 1164.4909 1184.6413 1219.8998 1232.6546 1262.1337 1293.8394 1313.9824 1353.6204 1382.3925 1416.0880 1420.1953 1426.1186 1452.7694 1472.8698 1473.0286 1475.8410 1476.6822 1480.0881 1482.3328 1507.0368 1560.0355 1572.5937 1609.1534 1632.7018 1640.0732 2968.8365 3010.6710 3017.3416 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