Gaussian 09 GINC-KIMIK2077 CBGUSER 000231677 EM64L-G09RevD.01 21-Dec-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 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25517.inp" -scrdir="/scratch/" chk=000231677.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 000231677 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 5 6 7 21 22 5 7 14 15 16 8 17 18 9 10 11 19 12 20 13 23 13 24 25 1.2176 1.4979 1.4912 1.4874 1.3923 1.0085 1.0097 1.5152 1.5125 1.1015 1.0975 1.0908 1.5102 1.1116 1.1184 1.4016 1.4034 1.3984 1.088 1.3966 1.0904 1.3981 1.0892 1.3992 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 7 21 2 2 5 5 7 2 2 4 4 15 2 2 2 8 8 17 1 1 3 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 21 22 22 7 14 7 14 14 15 16 15 16 16 8 17 18 17 18 18 3 4 4 9 10 10 11 19 19 12 20 20 13 23 23 13 24 24 12 25 25 117.2239 118.53 119.4027 121.3978 116.2663 115.936 121.1044 120.1858 119.7521 111.542 114.9342 122.1692 119.9104 119.9038 111.4227 109.0005 114.401 105.9662 111.2412 109.9959 106.021 121.2007 123.6013 115.0331 120.3146 119.8359 119.8494 119.8896 120.4296 119.6807 119.9948 119.6163 120.3889 120.2434 119.7937 119.9629 120.1527 119.9121 119.9348 119.8697 120.0759 120.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 4 5 5 5 21 21 22 22 7 7 14 14 2 2 5 5 14 14 2 2 17 17 18 18 6 6 10 10 6 6 9 9 8 8 19 19 8 8 20 20 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 15 16 8 17 18 8 17 18 1 4 1 4 15 16 15 16 1 3 1 3 1 3 9 10 9 10 9 10 11 19 11 19 12 20 12 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -139.6264 0.7546 141.4981 1.3001 74.5737 -50.6634 -167.0873 144.5424 19.3053 -97.1186 9.2705 -175.2349 169.1667 -15.3387 -0.9234 143.8553 -146.1857 -1.4069 -127.362 57.2651 -59.2864 125.3407 88.5825 -86.7904 -118.5048 61.3548 8.5528 -171.5875 125.7173 -54.4231 -179.9049 -0.0095 0.2355 -179.8692 -179.9751 -0.0079 -0.1148 179.8524 -0.2057 179.8711 179.8982 -0.0251 -0.0369 -179.7923 179.9962 0.2408 0.0541 -179.997 179.9772 -0.0738 0.0675 -179.8815 179.8229 -0.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4970 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.00D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00441 0.00630 0.01490 0.01823 0.02050 0.02077 0.02088 0.02104 0.02107 0.02109 0.02112 0.02118 0.02130 0.02392 0.02841 0.03384 0.03597 0.04185 0.04828 0.05021 0.06534 0.09685 0.10312 0.12101 0.13112 0.13407 0.15849 0.15980 0.15999 0.16000 0.16001 0.16014 0.16068 0.17964 0.18194 0.21997 0.22018 0.22316 0.23471 0.24751 0.24962 0.25698 0.26752 0.27894 0.30748 0.31473 0.31640 0.32047 0.32478 0.33341 0.33562 0.33959 0.34739 0.34803 0.34916 0.34959 0.35032 0.35160 0.41603 0.41684 0.45334 0.45715 0.45733 0.45909 0.46470 0.46630 0.49970 0.83172 RFO step: Lambda=-3.37270153D-07. 1 2 3 0.00227023 0.00000225 0.00000000 0.00000146 0.00000050 0.00000050 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 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 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 2.39430 2.85413 2.84466 2.83144 2.60572 1.92380 1.93547 2.89014 2.86430 2.07368 2.06777 2.07644 2.87447 2.10654 2.09273 2.67568 2.68121 2.67341 2.07360 2.66711 2.07150 2.66991 2.07065 2.67520 2.07102 2.07065 2.03369 2.03043 2.09351 2.05255 2.13196 2.04463 2.07436 2.11283 2.04119 1.97855 2.02115 2.06517 2.08436 2.03936 2.01437 1.94163 1.95224 1.84965 1.91571 1.92858 1.87398 2.17805 2.12567 1.97932 2.10741 2.10046 2.07525 2.10636 2.08764 2.08918 2.10429 2.07961 2.09926 2.09494 2.09255 2.09569 2.09737 2.09284 2.09298 2.08816 2.09759 2.09744 -2.46832 0.01543 2.48516 -0.01654 1.51058 -0.63878 -2.67571 2.71467 0.56532 -1.47162 -0.01181 -3.13541 -3.04667 0.11291 -0.01373 2.55024 -2.55559 0.00838 3.08141 -0.07757 -1.99892 1.12529 0.56264 -2.59634 -2.17806 0.97614 -0.00792 -3.13691 2.05559 -1.07340 -3.12623 0.01638 0.00293 -3.13764 3.12841 -0.02006 -0.00080 3.13391 -0.00247 -3.14021 3.13809 0.00036 -0.00179 3.14129 -3.13642 0.00666 -0.00015 -3.13997 3.13757 -0.00224 0.00227 -3.14110 -3.14081 -0.00100 0.00020 0.00003 -0.00007 -0.00012 -0.00007 -0.00002 0.00006 0.00001 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00005 0.00000 -0.00005 0.00006 0.00007 -0.00006 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00003 -0.00005 -0.00008 -0.00009 0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00021 0.00000 -0.00012 0.00011 -0.00001 -0.00007 0.00011 -0.00017 0.00010 0.00001 -0.00002 0.00016 -0.00021 0.00003 -0.00003 0.00004 0.00011 -0.00004 -0.00012 0.00005 -0.00007 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00036 0.00042 -0.00016 -0.00021 0.00023 0.00028 0.00013 0.00032 0.00037 0.00023 -0.00079 -0.00015 -0.00063 0.00002 0.00003 0.00000 -0.00007 -0.00010 -0.00012 -0.00075 -0.00012 -0.00075 -0.00011 -0.00074 0.00037 0.00016 0.00037 0.00016 0.00033 0.00013 -0.00007 -0.00020 0.00014 0.00000 0.00010 0.00029 -0.00010 0.00008 -0.00010 -0.00005 0.00004 0.00008 0.00003 0.00010 -0.00016 -0.00008 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00006 -0.00009 0.00031 0.00007 -0.00036 -0.00044 -0.00020 -0.00007 0.00016 0.00029 -0.00052 -0.00003 -0.00001 0.00000 0.00005 -0.00004 0.00009 -0.00005 -0.00007 -0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00097 0.00041 -0.00007 -0.00042 0.00038 0.00040 -0.00022 0.00023 -0.00058 0.00020 0.00022 -0.00003 0.00048 -0.00064 -0.00001 -0.00009 -0.00003 0.00029 0.00003 -0.00010 -0.00010 0.00000 -0.00018 0.00021 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00018 0.00084 -0.00154 -0.00180 0.00078 0.00082 0.00078 0.00146 0.00150 0.00146 0.00043 -0.00105 0.00149 0.00001 -0.00023 -0.00055 -0.00001 -0.00034 -0.00112 0.00032 -0.00113 0.00031 -0.00158 -0.00014 0.00220 0.00234 0.00213 0.00227 0.00196 0.00210 -0.00016 -0.00007 -0.00030 -0.00020 0.00010 0.00008 0.00023 0.00021 0.00012 0.00012 0.00003 0.00003 0.00000 -0.00015 0.00003 -0.00013 0.00012 0.00009 0.00012 0.00009 -0.00018 -0.00016 -0.00003 0.00000 0.00046 0.00010 -0.00041 -0.00052 -0.00029 -0.00004 0.00019 0.00028 -0.00055 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00006 -0.00007 -0.00006 -0.00005 -0.00003 -0.00005 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00102 0.00062 -0.00007 -0.00054 0.00049 0.00038 -0.00029 0.00035 -0.00075 0.00030 0.00022 -0.00005 0.00063 -0.00085 0.00002 -0.00012 0.00001 0.00039 -0.00001 -0.00022 -0.00005 -0.00007 -0.00018 0.00026 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00009 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00054 0.00125 -0.00170 -0.00201 0.00101 0.00110 0.00092 0.00178 0.00187 0.00169 -0.00036 -0.00120 0.00087 0.00003 -0.00020 -0.00055 -0.00009 -0.00044 -0.00124 -0.00043 -0.00125 -0.00044 -0.00169 -0.00088 0.00257 0.00250 0.00250 0.00243 0.00230 0.00223 -0.00023 -0.00027 -0.00016 -0.00020 0.00020 0.00036 0.00013 0.00029 0.00002 0.00007 0.00006 0.00011 0.00004 -0.00004 -0.00013 -0.00021 0.00015 0.00015 0.00010 0.00010 -0.00018 -0.00018 -0.00009 -0.00010 2.39476 2.85423 2.84425 2.83092 2.60543 1.92376 1.93566 2.89042 2.86375 2.07364 2.06777 2.07645 2.87450 2.10652 2.09280 2.67561 2.68116 2.67336 2.07357 2.66706 2.07150 2.66987 2.07061 2.67516 2.07100 2.07062 2.03471 2.03105 2.09343 2.05201 2.13246 2.04501 2.07406 2.11317 2.04044 1.97884 2.02138 2.06512 2.08500 2.03852 2.01440 1.94152 1.95225 1.85004 1.91570 1.92836 1.87393 2.17798 2.12549 1.97958 2.10747 2.10040 2.07525 2.10636 2.08764 2.08919 2.10429 2.07970 2.09917 2.09495 2.09252 2.09570 2.09737 2.09281 2.09301 2.08814 2.09760 2.09745 -2.46778 0.01669 2.48346 -0.01855 1.51158 -0.63768 -2.67480 2.71645 0.56719 -1.46993 -0.01217 -3.13661 -3.04580 0.11294 -0.01393 2.54970 -2.55568 0.00795 3.08017 -0.07800 -2.00017 1.12485 0.56095 -2.59722 -2.17549 0.97864 -0.00542 -3.13448 2.05788 -1.07117 -3.12646 0.01611 0.00277 -3.13784 3.12862 -0.01970 -0.00067 3.13420 -0.00245 -3.14013 3.13816 0.00048 -0.00175 3.14124 -3.13655 0.00645 0.00000 -3.13982 3.13767 -0.00214 0.00209 -3.14128 -3.14091 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000034 0.007361 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.321716e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 5 6 7 21 22 5 7 14 15 16 8 17 18 9 10 11 19 12 20 13 23 13 24 25 1.267 1.5103 1.5053 1.4983 1.3789 1.018 1.0242 1.5294 1.5157 1.0973 1.0942 1.0988 1.5211 1.1147 1.1074 1.4159 1.4188 1.4147 1.0973 1.4114 1.0962 1.4129 1.0957 1.4157 1.0959 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 7 21 2 2 5 5 7 2 2 4 4 15 2 2 2 8 8 17 1 1 3 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 21 22 22 7 14 7 14 14 15 16 15 16 16 8 17 18 17 18 18 3 4 4 9 10 10 11 19 19 12 20 20 13 23 23 13 24 24 12 25 25 116.5218 116.3351 119.949 117.6024 122.1524 117.1485 118.852 121.0561 116.9516 113.3623 115.8036 118.3257 119.4252 116.8469 115.4151 111.2474 111.855 105.9769 109.762 110.4997 107.3712 124.7933 121.792 113.4065 120.7457 120.3473 118.9032 120.6857 119.6131 119.7011 120.5671 119.153 120.2788 120.0311 119.8943 120.0743 120.1702 119.9108 119.919 119.6425 120.1832 120.1742 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 6 6 4 4 4 5 5 5 21 21 22 22 7 7 14 14 2 2 5 5 14 14 2 2 17 17 18 18 6 6 10 10 6 6 9 9 8 8 19 19 8 8 20 20 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 15 16 8 17 18 8 17 18 1 4 1 4 15 16 15 16 1 3 1 3 1 3 9 10 9 10 9 10 11 19 11 19 12 20 12 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -141.4246 0.8843 142.3895 -0.9478 86.5496 -36.5993 -153.3071 155.5394 32.3904 -84.3174 -0.6767 -179.6457 -174.5615 6.4694 -0.7866 146.1183 -146.4245 0.4803 176.5516 -4.4445 -114.5296 64.4743 32.237 -148.7591 -124.7937 55.9287 -0.454 -179.7316 117.7764 -61.5013 -179.12 0.9387 0.1679 -179.7733 179.2449 -1.1495 -0.0459 179.5597 -0.1417 -179.9205 179.7996 0.0207 -0.1026 179.9824 -179.7037 0.3813 -0.0087 -179.9068 179.7698 -0.1284 0.1298 -179.972 -179.9552 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546098 0.000000 2.275474 3.027828 0.000000 2.410106 1.497858 2.451195 0.000000 3.174717 1.491218 3.663038 1.515184 0.000000 4.866328 1.487401 4.052928 2.548401 2.560243 0.000000 1.217641 2.552027 1.392338 1.512475 2.624481 3.795377 0.000000 5.256264 2.440460 3.851212 3.146403 3.747857 1.510228 4.062241 0.000000 5.852649 3.516621 4.517414 3.781972 4.579656 2.526301 4.714224 1.401621 0.000000 5.540295 3.011499 3.713223 3.835305 4.487325 2.521772 4.330794 1.403420 2.427392 0.000000 6.628217 4.673814 4.993774 4.846578 5.825361 3.809821 5.494230 2.423522 1.398379 2.796997 0.000000 6.352471 4.306271 4.280035 4.886348 5.751551 3.806317 5.167686 2.424846 2.799247 1.396622 2.420905 0.000000 6.855861 4.995611 4.890005 5.319111 6.325474 4.311258 5.696116 2.801041 2.424772 2.423091 1.398083 1.399174 0.000000 2.956170 2.271881 2.962576 1.101474 2.272760 2.773447 2.173533 3.138623 3.346584 4.070655 4.387788 4.959050 5.095034 0.000000 3.096911 2.192718 3.916392 2.271242 1.097458 3.439759 2.845337 4.617398 5.572784 5.142561 6.771409 6.421088 7.139193 3.184034 0.000000 3.992026 2.268371 4.631685 2.265705 1.090756 2.808783 3.542476 4.135614 4.777180 5.100948 6.115021 6.368964 6.803355 2.605707 1.807929 0.000000 5.236589 2.194106 4.752745 2.831270 2.703216 1.111595 4.275974 2.175511 2.631485 3.445183 4.025441 4.596847 4.829347 2.731337 3.710067 2.519605 0.000000 5.637865 2.092469 4.809163 3.445867 3.083553 1.118427 4.604397 2.164911 3.288491 2.794754 4.472152 4.123566 4.808285 3.830775 3.745596 3.274624 1.781225 0.000000 6.013169 3.774726 5.047286 3.854108 4.534670 2.739449 4.975055 2.166313 1.087972 3.416753 2.155420 3.887193 3.407622 3.201720 5.604695 4.497081 2.381970 3.562917 0.000000 5.452961 2.879821 3.696952 3.935295 4.352461 2.717871 4.302089 2.161246 3.413237 1.090377 3.887361 2.163374 3.413537 4.440960 4.802621 5.075595 3.791481 2.695565 4.315725 0.000000 2.528250 3.953732 1.008534 3.381991 4.509745 5.022387 2.081954 4.761185 5.410005 4.437675 5.735795 4.830043 5.472648 3.893316 4.596777 5.510022 5.754899 5.716779 5.985933 4.333277 0.000000 3.176346 2.762060 1.009730 2.624506 3.775861 3.522573 2.103100 3.083454 3.844761 2.748094 4.254054 3.297651 4.020205 3.098194 4.158221 4.717274 4.347932 4.212096 4.533669 2.770134 1.714066 0.000000 7.302273 5.572514 5.789102 5.580523 6.598644 4.682262 6.234754 3.409772 2.157623 3.886173 1.089176 3.408228 2.159164 4.952907 7.592296 6.786489 4.703758 5.383269 2.478293 4.976535 6.502025 5.141692 0.000000 6.854998 5.019297 4.664977 5.643802 6.483924 4.677648 5.718917 3.411710 3.888316 2.157222 3.407765 1.089071 2.159759 5.835493 7.031568 7.191323 5.558395 4.862861 4.976259 2.491300 5.027747 3.688495 4.307586 0.000000 7.666845 6.047867 5.629062 6.299312 7.371589 5.399647 6.548812 3.889431 3.410750 3.409024 2.159718 2.160471 1.088390 6.038166 8.168815 7.865275 5.897289 5.874754 4.304910 4.312711 6.085041 4.794862 2.487504 2.487727 0.000000 1.4095007 0.5033147 0.4353606 -9.93605 -9.93205 -9.92083 -9.91297 -9.91250 -9.91204 -9.91162 -9.90983 -0.96528 -0.89870 -0.81536 -0.79531 -0.72263 -0.68892 -0.65954 -0.60804 -0.56661 -0.55667 -0.53502 -0.51619 -0.48027 -0.47687 -0.45786 -0.44170 -0.41912 -0.41396 -0.39107 -0.38576 -0.37304 -0.35866 -0.35462 -0.33941 -0.33203 -0.32330 -0.30945 -0.30148 -0.28761 -0.23999 -0.23320 -0.22362 -0.20512 -0.19185 -0.04955 -0.04487 -0.01475 0.05371 0.07138 0.07949 0.09088 0.09312 0.10067 0.10859 0.11088 0.12272 0.13070 0.13923 0.14906 0.15385 0.15728 0.16361 0.18383 0.20779 0.20842 0.21463 0.22635 0.23184 0.24460 0.26064 0.27768 0.27918 0.29032 0.30628 0.31217 0.32492 0.32771 0.32977 0.34408 0.34453 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.72749 -14.01353 -14.00404 -9.99664 -9.94002 -9.93605 -9.93205 -9.92083 -9.91297 -9.91250 -9.91204 -9.91162 -9.90983 -0.96528 -0.89870 -0.81536 -0.79531 -0.72263 -0.68892 -0.65954 -0.60804 -0.56661 -0.55667 -0.53502 -0.51619 -0.48027 -0.47687 -0.45786 -0.44170 -0.41912 -0.41396 -0.39107 -0.38576 -0.37304 -0.35866 -0.35462 -0.33941 -0.33203 -0.32330 -0.30945 -0.30148 -0.28761 -0.23999 -0.23320 -0.22362 -0.20512 -0.19185 -0.04955 -0.04487 -0.01475 0.05371 0.07138 0.07949 0.09088 0.09312 0.10067 0.10859 0.11088 0.12272 0.13070 0.13923 0.14906 0.15385 0.15728 0.16361 0.18383 0.20779 0.20842 0.21463 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85926 0.97200 0.82847 1.07931 1.13512 1.19859 0.21440 0.38314 0.41584 1.15980 0.83032 0.87189 0.82691 0.86356 0.91742 1.13087 0.01966 0.14987 0.35661 1.15916 0.83126 0.82998 0.72516 0.99865 1.09502 1.04651 0.19965 0.40485 0.32121 1.17425 0.81412 0.74968 0.52442 0.88006 0.83942 0.92136 0.11102 -0.00018 0.14758 1.17429 0.81430 0.75066 0.60618 0.83240 0.87602 0.94282 0.11635 0.11384 0.23438 1.17431 0.81412 0.73229 0.71009 0.81943 0.92082 0.90678 0.06733 0.17965 0.24713 1.17454 0.81406 0.79823 0.22831 0.85994 0.80735 0.82869 0.05234 0.14490 0.14560 1.17438 0.81398 0.75985 0.36012 0.84075 0.83572 0.92171 0.03070 0.00689 -0.23329 1.17437 0.81402 0.75326 0.54046 0.84863 0.84528 0.93362 0.17844 0.15753 0.20397 1.17435 0.81403 0.75192 0.54092 0.84811 0.85591 0.92874 0.14332 0.19321 0.14541 1.17439 0.81412 0.75693 0.50993 0.84201 0.84764 0.93016 0.13180 0.16040 0.05293 1.17439 0.81412 0.75567 0.51039 0.84056 0.84253 0.93819 0.11964 0.10119 0.13820 1.17439 0.81415 0.75603 0.52050 0.85323 0.85334 0.91392 0.19429 0.17787 -0.01932 0.50987 0.22241 0.51205 0.23640 0.51470 0.26266 0.51400 0.29388 0.50850 0.25736 0.51995 0.23760 0.51664 0.21205 0.49652 0.18016 0.49461 0.15728 0.51896 0.24939 0.51912 0.24578 0.51894 0.24545 3.9209 -0.8016 -0.8177 4.0847 -92.9084 -74.5215 -66.3921 10.4394 4.1778 3.6163 -14.9677 3.4192 11.5486 10.4394 4.1778 3.6163 83.6805 -11.2878 17.9173 5.6567 -15.2285 -2.5571 2.4384 8.2097 4.8540 -6.8922 -2705.0867 -639.5059 -452.4621 111.7634 147.2403 -81.4884 -70.8488 74.2176 -64.3464 -483.3604 -450.4691 -167.2217 -38.7600 23.3891 -31.0442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755794 0.000000 2.345308 2.755632 0.000000 2.434387 1.510343 2.420593 0.000000 3.589136 1.505331 3.166319 1.529397 0.000000 4.890892 1.498333 4.103282 2.558743 2.551898 0.000000 1.267011 2.582193 1.378890 1.515722 2.651078 3.832292 0.000000 5.245946 2.492119 4.391272 3.320504 3.833536 1.521106 4.259129 0.000000 5.745916 3.625336 5.364256 4.052165 4.771327 2.553562 4.990047 1.415909 0.000000 5.638143 3.044210 4.288797 4.019648 4.542055 2.551016 4.578534 1.418838 2.441284 0.000000 6.537678 4.803042 6.113307 5.184036 6.052507 3.856165 5.869143 2.459810 1.414706 2.823759 0.000000 6.438698 4.376119 5.189295 5.154272 5.869050 3.850946 5.518494 2.458010 2.821043 1.411373 2.445138 0.000000 6.855526 5.109637 6.039884 5.655570 6.520657 4.365413 6.103969 2.844384 2.449125 2.450374 1.412856 1.415654 0.000000 2.682385 2.254954 3.322513 1.097344 2.250451 2.735440 2.195609 3.340927 3.685845 4.304003 4.827116 5.310789 5.536066 0.000000 3.774495 2.212988 3.094236 2.276115 1.094218 3.445651 2.869799 4.687687 5.744585 5.173596 6.975703 6.508627 7.306915 3.161381 0.000000 4.324709 2.245671 4.234055 2.250396 1.098803 2.717532 3.555712 4.142786 4.897969 5.083825 6.270805 6.413415 6.924202 2.522996 1.853833 0.000000 5.034652 2.175121 4.742387 2.710730 2.682403 1.114731 4.161532 2.168644 2.627246 3.465014 4.039968 4.626399 4.858828 2.499570 3.719796 2.440676 0.000000 5.786181 2.094001 4.730185 3.415996 2.962210 1.107427 4.653787 2.172556 3.265712 2.873659 4.480598 4.200006 4.857729 3.732016 3.660511 3.017452 1.790575 0.000000 5.833049 3.889312 5.813762 4.096725 4.748494 2.758548 5.200235 2.178152 1.097303 3.436997 2.178023 3.918337 3.441104 3.493180 5.804355 4.653195 2.362464 3.504799 0.000000 5.634454 2.857616 3.907143 4.029025 4.319180 2.744558 4.467185 2.174869 3.432337 1.096191 3.919929 2.180312 3.445248 4.571879 4.743321 4.984762 3.820166 2.819856 4.339565 0.000000 2.614926 3.765867 1.018032 3.370937 4.120870 5.091792 2.083103 5.257983 6.185958 4.995642 6.798196 5.730304 6.597672 4.198662 3.915695 5.188704 5.746020 5.700967 6.684301 4.575908 0.000000 3.228719 2.232571 1.024208 2.505893 2.963583 3.520026 2.063745 3.817142 4.968271 3.573937 5.744221 4.585453 5.585428 3.487632 2.919775 4.036647 4.332532 3.989106 5.515420 3.029200 1.787501 0.000000 7.157487 5.717151 6.999732 5.939770 6.861952 4.731064 6.627758 3.449512 2.178813 3.919486 1.095739 3.439942 2.179082 5.422106 7.835636 6.985030 4.717505 5.379014 2.504513 5.015645 7.663220 6.716435 0.000000 7.000223 5.074847 5.520558 5.897263 6.576186 4.725954 6.072744 3.448944 3.916979 2.176158 3.438637 1.095939 2.180098 6.177204 7.089124 7.214885 5.595995 4.962297 5.014274 2.510582 5.915272 4.885850 4.346527 0.000000 7.669101 6.171616 6.885953 6.661470 7.586347 5.461146 6.995472 3.940125 3.443231 3.443447 2.180253 2.182676 1.095741 6.517034 8.355091 8.007485 5.933805 5.931865 4.346934 4.351337 7.345590 6.474075 2.512858 2.513035 0.000000 1.3747261 0.4432912 0.4091723 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4928 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.08D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.958090715264 -571.943322463819 0.014768251445 -572.110285213613 -0.166962749793 -572.041472505363 0.068812708250 -572.172906478784 -0.131433973421 -572.191227690447 -0.018321211662 -572.191422440299 -0.000194749852 -572.191510900416 -0.000088460117 -572.191520114877 -0.000009214461 -572.191524876727 -0.000004761850 -572.191524275587 0.000000601140 -572.191525205318 -0.000000929731 -572.191525193378 0.000000011941 -572.191525217341 -0.000000023964 -572.191525219058 -0.000000001716 -572.191525219154 -0.000000000096 -572.191525219185 -0.000000000031 -572.191525219 17 5.699054089158e+02 -2.841834167549e+03 9.453260071224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54259616e+00 -3.15357107e-01 -3.21723289e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.069609309 0.013782152 0.000619997 0.007772436 -0.001303294 -0.000495366 0.003087083 -0.009477509 -0.003812613 -0.002398742 0.001535095 0.000724554 -0.014315342 -0.002966210 0.006077890 0.003223080 -0.013147385 0.004893943 0.057840794 -0.001883903 0.005145002 -0.006970617 -0.010109309 -0.007172197 -0.001022953 -0.000200615 -0.003682082 -0.002760156 -0.003729227 0.006457663 0.004871461 0.007142518 -0.007994260 0.003087425 0.001323453 0.010551835 0.007697473 0.007532138 0.001122597 0.001499994 -0.005611495 -0.002032262 0.000405674 0.003388733 0.000801215 0.006388467 0.000225492 -0.007376584 -0.002197736 0.003653073 -0.002127739 -0.002049783 0.005131405 -0.002043361 -0.002476426 -0.001637359 -0.005049407 -0.001706213 -0.002814738 0.002233409 -0.007451820 0.007864931 0.005163749 0.009757051 -0.005292692 -0.004109934 0.001917363 0.002750872 -0.003194665 0.001788052 0.000514840 0.004415235 0.003622745 0.003329034 0.000883381 0.069609309 0.011729880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.206115708171 -572.206187052100 -0.000071343929 -572.206186274330 0.000000777770 -572.206187456101 -0.000001181771 -572.206187585045 -0.000000128943 -572.206187615133 -0.000000030089 -572.206187615765 -0.000000000631 -572.206187615813 -0.000000000048 -572.206187615820 -0.000000000008 -572.206187616 9 5.693719079965e+02 -2.810220995332e+03 9.298891237300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.724873 -14.024196 -14.010040 -9.998355 -9.945694 -9.943444 -9.942330 -9.921204 -9.911892 -9.911474 -9.911296 -9.910832 -9.909122 -0.937361 -0.899994 -0.817917 -0.783262 -0.718120 -0.679051 -0.656804 -0.605198 -0.569630 -0.550713 -0.531966 -0.520930 -0.488657 -0.470209 -0.452160 -0.440226 -0.416599 -0.410341 -0.389436 -0.378326 -0.366541 -0.362937 -0.358135 -0.340028 -0.324910 -0.323110 -0.304614 -0.293966 -0.292108 -0.231706 -0.227788 -0.221203 -0.216660 -0.192315 -0.046247 -0.042327 -0.024357 0.055159 0.064723 0.075736 0.085476 0.092423 0.099052 0.102710 0.108230 0.120143 0.128752 0.135874 0.149926 0.155896 0.159823 0.165976 0.182216 0.199940 0.207195 0.211156 0.223716 0.226864 0.246665 0.259335 0.264135 0.279804 0.289501 0.300977 0.304795 0.308362 0.317267 0.325549 0.333465 0.343146 0.352540 0.355549 0.362149 0.378171 0.384440 0.386051 0.394523 0.401819 0.408513 0.413605 0.430377 0.447217 0.455596 0.461482 0.483759 0.488787 0.501484 0.513729 0.522764 0.533323 0.576777 0.604028 0.608999 0.626778 0.632200 0.657379 0.704981 0.718232 0.743521 0.757361 0.804586 0.815717 0.820369 0.844959 0.882710 0.897108 0.904784 0.910316 0.943756 0.955787 0.994140 1.001727 1.014802 1.031841 1.080813 1.107529 1.120740 1.158296 1.167023 1.170823 1.204450 1.242744 1.311157 1.342075 1.390925 1.472569 1.510917 1.678762 22.294743 22.379368 22.516920 22.541680 22.549485 22.599714 22.618410 22.653333 22.669536 22.771345 31.442345 31.503058 41.560109 29.117929 22.048309 22.045805 15.958526 15.955757 15.956983 15.957295 15.955582 15.955115 15.955865 15.955994 15.956361 15.954958 2.416104 1.825682 2.128940 1.490932 1.539274 1.604395 1.677412 1.618107 1.522969 1.440917 1.500752 1.462430 1.357950 1.091702 1.244317 1.284505 1.325859 1.323936 1.297547 1.200584 1.339041 1.317788 1.525955 1.884030 1.008611 1.575238 1.363194 1.608056 1.548055 1.152406 1.243545 1.939939 1.735446 2.315855 1.409144 1.394794 2.103849 1.629288 1.568151 1.345856 1.315803 1.433543 1.597543 1.291235 1.466651 1.262047 1.148776 1.185376 1.153445 1.340410 1.302720 1.422378 1.300940 1.418856 1.361010 1.039828 1.245682 1.506281 1.549402 1.333761 1.284218 1.344933 1.383965 1.568520 1.418074 1.549972 1.669785 2.037047 1.814839 1.720658 1.774272 1.975188 1.819259 1.720227 1.597442 1.872910 1.717262 1.750500 1.904202 1.858889 2.002994 2.053854 2.301817 1.992491 2.100333 2.105446 1.871802 3.225033 2.188344 2.126453 2.009868 2.473040 1.861765 2.384238 2.851567 1.906738 2.548391 2.463083 2.378782 2.412929 2.715477 2.739189 2.614226 2.552142 2.925621 2.843938 2.924053 2.913418 2.987719 2.942662 2.899071 2.919772 3.058710 3.066269 2.720000 2.588521 2.613933 2.557376 2.650196 2.703471 2.929577 2.724570 2.772458 3.203589 2.928804 3.209564 3.641139 5.131336 57.409652 57.413979 57.406194 57.401781 57.406267 57.384724 57.396140 57.385880 57.395968 57.381393 80.076386 80.071513 105.845389 5.693719079965D+02 PT1607.800S 2017-12-21T04:51:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C H H H H H H H H H H H H -0.218568 -0.126913 -0.611434 -0.161745 -0.461224 -0.571957 0.146044 0.489178 -0.449578 -0.395931 -0.220310 -0.234873 -0.238409 0.267722 0.251548 0.222639 0.192128 0.234144 0.242450 0.271304 0.323318 0.348109 0.231646 0.235103 0.235610 0.00000 -9.94344 -9.94233 -9.92120 -9.91189 -9.91147 -9.91130 -9.91083 -9.90912 -0.93736 -0.89999 -0.81792 -0.78326 -0.71812 -0.67905 -0.65680 -0.60520 -0.56963 -0.55071 -0.53197 -0.52093 -0.48866 -0.47021 -0.45216 -0.44023 -0.41660 -0.41034 -0.38944 -0.37833 -0.36654 -0.36294 -0.35814 -0.34003 -0.32491 -0.32311 -0.30461 -0.29397 -0.29211 -0.23171 -0.22779 -0.22120 -0.21666 -0.19232 -0.04625 -0.04233 -0.02436 0.05516 0.06472 0.07574 0.08548 0.09242 0.09905 0.10271 0.10823 0.12014 0.12875 0.13587 0.14993 0.15590 0.15982 0.16598 0.18222 0.19994 0.20720 0.21116 0.22372 0.22686 0.24667 0.25934 0.26414 0.27980 0.28950 0.30098 0.30479 0.30836 0.31727 0.32555 0.33346 0.34315 0.35254 0.35555 0.36215 0.37817 0.38444 0.38605 0.39452 0.40182 0.40851 0.41361 0.43038 0.44722 0.45560 0.46148 0.48376 0.48879 0.50148 0.51373 0.52276 0.53332 0.57678 0.60403 0.60900 0.62678 0.63220 0.65738 0.70498 0.71823 0.74352 0.75736 0.80459 0.81572 0.82037 0.84496 0.88271 0.89711 0.90478 0.91032 0.94376 0.95579 0.99414 1.00173 1.01480 1.03184 1.08081 1.10753 1.12074 1.15830 1.16702 1.17082 1.20445 1.24274 1.31116 1.34207 1.39093 1.47257 1.51092 1.67876 22.29474 22.37937 22.51692 22.54168 22.54948 22.59971 22.61841 22.65333 22.66954 22.77134 31.44234 31.50306 41.56011 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 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 -18.72487 -14.02420 -14.01004 -9.99836 -9.94569 -9.94344 -9.94233 -9.92120 -9.91189 -9.91147 -9.91130 -9.91083 -9.90912 -0.93736 -0.89999 -0.81792 -0.78326 -0.71812 -0.67905 -0.65680 -0.60520 -0.56963 -0.55071 -0.53197 -0.52093 -0.48866 -0.47021 -0.45216 -0.44023 -0.41660 -0.41034 -0.38944 -0.37833 -0.36654 -0.36294 -0.35814 -0.34003 -0.32491 -0.32311 -0.30461 -0.29397 -0.29211 -0.23171 -0.22779 -0.22120 -0.21666 -0.19232 -0.04625 -0.04233 -0.02436 0.05516 0.06472 0.07574 0.08548 0.09242 0.09905 0.10271 0.10823 0.12014 0.12875 0.13587 0.14993 0.15590 0.15982 0.16598 0.18222 0.19994 0.20720 0.21116 0.22372 0.22686 0.24667 0.25934 0.26414 0.27980 0.28950 0.30098 0.30479 0.30836 0.31727 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85920 0.97416 0.85429 1.03681 1.06167 1.27636 0.33176 0.29632 0.44271 1.15982 0.83033 0.86832 0.84079 0.85397 0.93058 1.11753 0.03293 0.16755 0.36330 1.15913 0.83130 0.82820 0.72230 1.10097 1.07195 0.96824 0.41023 0.34157 0.18105 1.17432 0.81409 0.75164 0.54835 0.85020 0.84020 0.92921 0.09768 -0.00385 0.18914 1.17433 0.81428 0.75169 0.59967 0.82367 0.86831 0.94243 0.11604 0.10496 0.23898 1.17433 0.81411 0.73354 0.70896 0.82234 0.92351 0.89280 0.06868 0.18852 0.22717 1.17458 0.81416 0.79644 0.21593 0.78214 0.83639 0.85634 0.12635 0.10986 0.09837 1.17441 0.81403 0.75890 0.37435 0.84606 0.81751 0.91830 -0.00056 0.04576 -0.24026 1.17441 0.81405 0.75279 0.55420 0.85878 0.82230 0.92710 0.16322 0.18179 0.19157 1.17439 0.81406 0.75370 0.54712 0.85660 0.82922 0.92451 0.13208 0.19021 0.13762 1.17442 0.81415 0.75669 0.51619 0.85280 0.82267 0.92686 0.11602 0.17464 0.06177 1.17442 0.81415 0.75597 0.51968 0.85210 0.81800 0.93274 0.09715 0.13593 0.12173 1.17443 0.81418 0.75625 0.53132 0.86526 0.82770 0.90785 0.18453 0.19698 -0.02106 0.51036 0.22683 0.51301 0.23218 0.51182 0.25878 0.51336 0.29694 0.51172 0.24635 0.51627 0.25356 0.51503 0.24439 0.48994 0.18296 0.47813 0.16283 0.51585 0.25651 0.51606 0.25775 0.51571 0.25415 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.265808 -0.165102 -0.614952 -0.191001 -0.434356 -0.553984 0.189442 0.491507 -0.440200 -0.359516 -0.216234 -0.221878 -0.237424 0.262804 0.254817 0.229402 0.189694 0.241932 0.230175 0.240579 0.327102 0.359043 0.227636 0.226185 0.230138 0.00000 1.00211704e+00 -1.22770258e+00 2.34762123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5471 -3.1205 0.5967 4.0720 -86.1753 -80.8570 -64.3330 15.4729 -3.0395 3.9611 -9.0536 -3.7352 12.7888 15.4729 -3.0395 3.9611 49.9745 -43.6868 33.2448 17.7376 -27.9691 23.3093 -8.5674 1.4094 8.9863 -14.3500 -2813.6752 -657.5792 -464.3943 188.8794 97.5059 -2.8760 -35.7048 84.4747 -28.6601 -588.9581 -471.7123 -180.5382 2.7075 26.4267 -25.5942 0 -572.2061876 5.942E-9 7.642E-5 -6.731094,-2.7770635,9.5081575,11.5037084,-2.2598302,2.9450021 C01 [X(C10H12N2O1)] 1.002117 -1.2277026 0.2347621 @ -0.000081726 0.000172766 -0.000084082 0.000035710 -0.000021085 -0.000328094 -0.000052379 0.000100473 0.000021530 -0.000058938 0.000225111 0.000159832 0.000055824 -0.000013494 0.000138756 -0.000091719 -0.000000615 0.000143577 0.000111589 -0.000321787 0.000075248 0.000018974 0.000031379 0.000015815 -0.000012568 -0.000000214 -0.000000018 -0.000005068 -0.000024745 -0.000028929 0.000001422 0.000005288 0.000010978 0.000005689 -0.000004523 -0.000005794 0.000000277 0.000002859 -0.000004861 0.000006247 -0.000051493 -0.000012511 -0.000003632 -0.000038693 -0.000019094 0.000005312 0.000026445 -0.000021492 0.000007515 -0.000010425 0.000011193 0.000014992 -0.000021487 -0.000003645 0.000005330 0.000002066 0.000009719 0.000009262 -0.000000909 0.000003195 -0.000003743 0.000002521 -0.000034024 0.000044457 -0.000056333 -0.000041734 -0.000002578 -0.000001366 0.000002785 -0.000002868 -0.000000011 -0.000005347 -0.000007380 -0.000001729 -0.000003004 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231677 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26125.inp" -scrdir="/scratch/" chk=000231677-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 000231677 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000394 0.000089 0.096130 0.034466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.482318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.7537514019 154 360 154 47 47 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 25 25 25 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755794 0.000000 2.345308 2.755632 0.000000 2.434388 1.510343 2.420594 0.000000 3.589136 1.505331 3.166319 1.529397 0.000000 4.890893 1.498334 4.103282 2.558743 2.551899 0.000000 1.267011 2.582194 1.378889 1.515723 2.651079 3.832292 0.000000 5.245946 2.492118 4.391272 3.320504 3.833536 1.521105 4.259129 0.000000 5.745916 3.625336 5.364256 4.052165 4.771327 2.553561 4.990048 1.415909 0.000000 5.638143 3.044210 4.288797 4.019649 4.542055 2.551016 4.578535 1.418838 2.441284 0.000000 6.537678 4.803042 6.113307 5.184036 6.052507 3.856165 5.869144 2.459811 1.414707 2.823760 0.000000 6.438698 4.376119 5.189295 5.154272 5.869050 3.850945 5.518494 2.458010 2.821043 1.411373 2.445137 0.000000 6.855526 5.109637 6.039884 5.655570 6.520657 4.365413 6.103970 2.844385 2.449125 2.450375 1.412856 1.415654 0.000000 2.682386 2.254954 3.322513 1.097344 2.250452 2.735440 2.195610 3.340927 3.685846 4.304003 4.827116 5.310790 5.536066 0.000000 3.774495 2.212988 3.094236 2.276114 1.094218 3.445652 2.869799 4.687686 5.744585 5.173596 6.975703 6.508627 7.306915 3.161381 0.000000 4.324709 2.245670 4.234054 2.250395 1.098802 2.717532 3.555713 4.142785 4.897969 5.083824 6.270805 6.413415 6.924202 2.522996 1.853833 0.000000 5.034653 2.175121 4.742388 2.710730 2.682404 1.114731 4.161533 2.168644 2.627246 3.465014 4.039969 4.626399 4.858829 2.499570 3.719796 2.440676 0.000000 5.786181 2.094001 4.730186 3.415996 2.962210 1.107428 4.653787 2.172555 3.265711 2.873659 4.480598 4.200006 4.857729 3.732016 3.660511 3.017452 1.790575 0.000000 5.833050 3.889312 5.813762 4.096725 4.748495 2.758548 5.200235 2.178152 1.097303 3.436998 2.178023 3.918337 3.441104 3.493180 5.804355 4.653195 2.362464 3.504798 0.000000 5.634454 2.857616 3.907143 4.029026 4.319180 2.744558 4.467185 2.174870 3.432337 1.096190 3.919929 2.180312 3.445248 4.571879 4.743320 4.984762 3.820167 2.819856 4.339565 0.000000 2.614927 3.765867 1.018032 3.370938 4.120870 5.091792 2.083103 5.257983 6.185958 4.995642 6.798196 5.730303 6.597672 4.198663 3.915694 5.188704 5.746020 5.700967 6.684301 4.575907 0.000000 3.228720 2.232571 1.024209 2.505894 2.963584 3.520026 2.063746 3.817142 4.968271 3.573937 5.744221 4.585452 5.585428 3.487633 2.919775 4.036647 4.332533 3.989106 5.515420 3.029200 1.787501 0.000000 7.157486 5.717150 6.999732 5.939770 6.861952 4.731063 6.627758 3.449512 2.178813 3.919487 1.095738 3.439942 2.179083 5.422106 7.835636 6.985029 4.717505 5.379013 2.504512 5.015645 7.663220 6.716435 0.000000 7.000223 5.074847 5.520559 5.897263 6.576186 4.725954 6.072744 3.448945 3.916979 2.176157 3.438636 1.095939 2.180098 6.177205 7.089123 7.214885 5.595996 4.962297 5.014274 2.510582 5.915272 4.885850 4.346527 0.000000 7.669101 6.171615 6.885953 6.661470 7.586347 5.461145 6.995472 3.940125 3.443231 3.443447 2.180252 2.182675 1.095740 6.517034 8.355091 8.007484 5.933805 5.931864 4.346934 4.351336 7.345589 6.474074 2.512858 2.513035 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,5,8,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s2;s1s3s4;s6;s8;s8;s9;s10;s11s12;s4;s5;s5;s6;s6;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3747259 0.4432912 0.4091723 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= 5253 NPrTT= 26874 LenC2= 4928 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.08D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.978944598234 -571.915811348572 0.063133249662 -572.116155438982 -0.200344090410 -572.068111654898 0.048043784084 -572.177353310413 -0.109241655516 -572.205606672308 -0.028253361895 -572.205966171172 -0.000359498864 -572.206091836058 -0.000125664886 -572.206109098597 -0.000017262540 -572.206160819200 -0.000051720603 -572.206160763762 0.000000055438 -572.206161061645 -0.000000297884 -572.206161094131 -0.000000032486 -572.206161127120 -0.000000032989 -572.206161128714 -0.000000001594 -572.206161128746 -0.000000000032 -572.206161128735 0.000000000011 -572.206161129 17 5.693720353838e+02 -2.810221188986e+03 9.298892410715e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.05D+02 5.86D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 5.19D+01 1.34D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 1.97D-01 4.90D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 7.58D-05 9.13D-04. 51 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.20D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.04D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 4.56D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.576 -16.952 109.489 6.115 8.287 111.716 203.498 -39.933 192.635 8.757 19.130 241.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.600S 2017-12-21T04:56:30.000+01:00 -18.72487 -14.02419 -14.01004 -9.99835 -9.94569 -9.94344 -9.94233 -9.92120 -9.91189 -9.91147 -9.91129 -9.91083 -9.90912 -0.93736 -0.89999 -0.81792 -0.78326 -0.71812 -0.67905 -0.65680 -0.60519 -0.56963 -0.55071 -0.53197 -0.52093 -0.48866 -0.47021 -0.45216 -0.44022 -0.41660 -0.41034 -0.38943 -0.37832 -0.36654 -0.36294 -0.35814 -0.34003 -0.32491 -0.32311 -0.30461 -0.29397 -0.29211 -0.23170 -0.22779 -0.22120 -0.21666 -0.19231 -0.04624 -0.04233 -0.02436 0.05517 0.06473 0.07573 0.08547 0.09242 0.09905 0.10270 0.10824 0.12014 0.12875 0.13588 0.14993 0.15590 0.15982 0.16597 0.18222 0.19993 0.20719 0.21118 0.22371 0.22686 0.24667 0.25931 0.26413 0.27980 0.28952 0.30097 0.30478 0.30836 0.31731 0.32554 0.33347 0.34316 0.35255 0.35555 0.36215 0.37818 0.38445 0.38605 0.39454 0.40183 0.40851 0.41362 0.43039 0.44724 0.45563 0.46146 0.48376 0.48881 0.50148 0.51373 0.52275 0.53331 0.57678 0.60403 0.60896 0.62680 0.63219 0.65735 0.70499 0.71825 0.74354 0.75736 0.80457 0.81570 0.82039 0.84495 0.88270 0.89711 0.90479 0.91031 0.94376 0.95580 0.99412 1.00172 1.01481 1.03185 1.08082 1.10752 1.12073 1.15829 1.16702 1.17083 1.20446 1.24274 1.31114 1.34206 1.39095 1.47257 1.51092 1.67875 22.29475 22.37937 22.51692 22.54168 22.54949 22.59972 22.61841 22.65334 22.66954 22.77135 31.44234 31.50306 41.56011 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.265808 -0.165050 -0.614990 -0.190860 -0.434364 -0.554168 0.189462 0.491623 -0.440236 -0.359595 -0.216222 -0.221873 -0.237422 0.262721 0.254776 0.229420 0.189728 0.241944 0.230190 0.240621 0.327118 0.359032 0.227633 0.226190 0.230130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.265808 -0.165050 0.071159 0.071861 0.049831 -0.122495 0.189462 0.491623 -0.210045 -0.118974 0.011412 0.004317 -0.007292 0.00000 9.17413586e-01 8.69894810e-01 -9.83955363e-01 1.30576151e+02 -1.69518185e+01 1.09488873e+02 6.11497218e+00 8.28725859e+00 1.11716347e+02 -13.5906 -8.0376 -0.0008 -0.0005 0.0005 4.1500 16.1643 34.7070 56.0865 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 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 13.8732 34.5664 56.0440 101.7560 152.8140 188.8071 248.3441 334.4123 346.0669 361.7098 403.5869 441.3063 478.5069 522.6128 565.6199 591.9540 617.0977 684.1287 696.0447 705.8677 744.5660 781.9620 790.6508 816.4961 852.3606 853.1320 913.9356 962.1861 974.8621 989.9972 994.7951 998.0085 1010.0916 1027.2110 1049.3948 1074.0548 1086.3856 1098.2818 1118.9132 1172.6025 1185.2842 1186.6506 1216.6527 1236.8423 1310.8363 1318.5354 1346.5388 1373.8979 1386.7616 1440.3228 1464.8016 1469.6538 1484.9776 1551.6515 1595.8794 1616.0958 1647.2435 2913.4498 3013.3056 3063.2138 3113.4380 3116.9447 3124.3000 3136.9577 3148.1149 3164.2981 3179.7777 3466.7448 3657.1399 3.9495 5.9653 4.4228 4.2782 4.6419 3.9740 3.7552 2.7148 2.7103 3.7175 2.8103 4.9817 3.2731 2.8810 1.2573 4.6261 6.3078 4.3219 1.1934 1.6246 1.8462 2.3223 3.8392 3.3498 2.2818 1.7190 1.3931 1.7510 1.3891 5.4887 1.5301 1.9580 1.7831 2.1129 1.5588 1.6447 1.5207 1.2982 1.6921 1.0563 1.3892 1.1818 2.4211 1.5729 1.7754 1.3730 1.3979 3.9875 6.2183 2.1318 1.1273 1.1366 2.2194 1.2945 6.1235 6.1583 6.7456 1.0676 1.0925 1.0555 1.0899 1.0873 1.0861 1.0913 1.0963 1.1016 1.1153 1.0478 1.1010 0.0004 0.0042 0.0082 0.0261 0.0639 0.0835 0.1365 0.1789 0.1912 0.2866 0.2697 0.5716 0.4416 0.4636 0.2370 0.9551 1.4153 1.1918 0.3406 0.4769 0.6030 0.8366 1.4140 1.3158 0.9767 0.7372 0.6856 0.9551 0.7778 3.1695 0.8922 1.1490 1.0719 1.3136 1.0114 1.1179 1.0575 0.9226 1.2482 0.8557 1.1499 0.9805 2.1115 1.4177 1.7974 1.4064 1.4934 4.4347 7.0457 2.6057 1.4251 1.4464 2.8836 1.8362 9.1886 9.4764 10.7841 5.3391 5.8447 5.8354 6.2247 6.2237 6.2465 6.3273 6.4013 6.4987 6.6442 7.4191 8.6761 0.4046 2.1922 1.4101 6.3119 5.7360 8.5859 3.1795 2.8793 0.9606 3.7829 0.2888 5.4075 8.7551 5.6032 179.2565 3.5398 0.5270 67.4160 36.0004 58.3239 56.8911 5.9981 16.3128 1.7270 0.8007 0.2385 3.5897 6.4806 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