Gaussian 09 GINC-KIMIK2022 CBGUSER 000259779 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.17129999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1009.inp" -scrdir="/scratch/" chk=000259779.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259779 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 5 7 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 18 19 9 10 14 12 14 6 7 13 6 12 8 13 8 12 13 11 20 21 15 16 22 17 23 18 24 19 25 19 26 27 1.3843 1.4786 1.4146 1.3865 1.3558 1.3957 1.3778 1.4646 1.2419 1.4103 1.3625 1.3563 1.2967 1.4478 1.4178 1.5094 1.1221 1.116 1.4023 1.4015 1.0842 1.3973 1.0879 1.3979 1.0934 1.3992 1.0896 1.3984 1.0904 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 12 6 6 7 6 8 3 3 5 1 1 12 1 1 1 11 11 20 10 10 15 2 2 4 3 3 5 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 14 14 7 13 13 12 13 4 8 7 12 13 13 11 20 21 20 21 21 15 16 16 4 9 9 5 9 9 2 22 22 17 23 23 18 24 24 19 25 25 19 26 26 18 27 27 125.9372 106.2825 127.698 105.6737 130.0659 124.013 105.9206 122.5948 106.2118 120.2433 107.4116 113.8996 106.2124 135.2814 118.505 110.5322 108.9188 109.0541 110.6869 111.3716 106.15 120.0565 119.7365 120.2069 129.7172 109.6127 120.6699 106.5564 113.9734 139.47 112.2101 122.9566 124.8323 119.7523 120.5202 119.7275 119.7199 120.4838 119.7963 120.1377 119.9018 119.9605 120.1785 119.7385 120.0829 120.0046 119.9834 120.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 14 14 9 9 9 14 14 14 9 9 10 10 14 14 12 12 7 13 6 13 6 6 7 7 12 6 6 13 8 8 3 1 1 13 13 1 1 12 12 1 1 20 20 21 21 10 10 16 16 10 10 15 15 11 11 23 23 11 11 24 24 15 15 25 25 16 16 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 10 10 14 14 14 14 12 12 14 14 6 6 7 7 13 13 13 13 6 12 12 8 13 13 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 13 12 13 11 20 21 11 20 21 2 22 2 22 4 9 1 22 4 4 8 8 5 9 5 9 3 2 9 7 3 9 5 2 4 2 4 3 5 3 5 15 16 15 16 15 16 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 -177.742 2.6689 -0.8394 179.5715 89.4081 -32.4038 -147.837 -86.8334 151.3547 35.9214 0.9689 -179.3701 177.7994 -2.5396 179.9551 0.0987 -0.6549 179.6916 -179.718 0.0125 179.794 0.0263 -179.796 0.0849 -0.0105 179.8705 0.0381 179.9687 -0.1885 0.0271 -0.0085 -179.8411 -0.0341 0.4839 -179.3877 -179.8451 0.2832 179.3294 -0.8462 -0.2216 179.6028 86.8941 -93.2318 -152.3417 27.5324 -34.4991 145.375 179.7742 -0.1518 -0.0993 179.9747 -179.7735 0.1724 0.1004 -179.9536 0.0641 -179.9862 179.9907 -0.0597 -0.0664 179.99 179.9873 0.0437 -0.0304 179.9521 -179.98 0.0025 0.0316 -179.9509 179.9749 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7677 LenP2D= 25870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.00646 0.01234 0.01254 0.01495 0.01540 0.01619 0.01651 0.01734 0.01795 0.01963 0.02071 0.02083 0.02094 0.02104 0.02105 0.02110 0.02112 0.02114 0.02157 0.02924 0.04892 0.05807 0.06443 0.10105 0.13289 0.13717 0.15999 0.16000 0.16000 0.16004 0.16009 0.16445 0.20544 0.22002 0.22017 0.22502 0.23511 0.24080 0.24987 0.24999 0.25058 0.25577 0.26195 0.28589 0.31414 0.31878 0.32211 0.34266 0.34445 0.34689 0.34780 0.34850 0.34897 0.35171 0.35493 0.36191 0.39633 0.40594 0.41678 0.41745 0.42423 0.44278 0.44575 0.45475 0.45841 0.45884 0.46629 0.46924 0.47515 0.50302 0.52514 0.56556 0.60823 0.72884 RFO step: Lambda=-2.64655491D-06. 1 2 3 0.00194517 0.00000298 0.00000000 0.00000232 0.00000107 0.00000107 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.60579 2.82542 2.66351 2.64601 2.54008 2.74455 2.66233 2.65764 2.49272 2.62979 2.68714 2.57191 2.55280 2.70139 2.67498 2.88053 2.08465 2.08609 2.67837 2.67958 2.05547 2.66878 2.07437 2.66984 2.07299 2.67291 2.06983 2.67228 2.06963 2.07013 2.21492 1.84485 2.22222 1.81713 2.14210 2.24460 1.89649 2.11024 1.83307 2.00279 1.83256 1.95897 1.85739 2.36391 2.06175 1.97277 1.86443 1.85746 1.93493 1.93991 1.88997 2.10031 2.09587 2.08701 2.18891 1.92388 2.17034 1.90368 1.97665 2.40285 1.98151 2.12407 2.17760 2.10020 2.09458 2.08838 2.09462 2.09018 2.09838 2.09344 2.09410 2.09562 2.09845 2.08923 2.09550 2.09261 2.09442 2.09615 -3.09795 0.06318 -0.00606 -3.12812 1.48396 -0.64879 -2.66506 -1.59745 2.55299 0.53671 0.00710 -3.13945 3.09872 -0.04783 3.13116 0.00072 -0.00480 -3.14126 3.14040 -0.00302 3.13727 -0.00282 -3.13710 0.00478 0.00288 -3.13843 -0.00108 -3.12589 0.00302 -0.00012 -0.00168 3.13953 0.00183 0.00351 -3.12706 3.12957 -0.00101 3.11784 -0.02336 -0.00252 3.13947 1.54754 -1.59141 -2.64287 0.50136 -0.53981 2.60442 -3.12983 0.01839 0.00914 -3.12583 3.13045 -0.00977 -0.00853 3.13444 -0.00352 -3.13916 3.13147 -0.00417 0.00233 3.13993 -3.14064 -0.00304 -0.00273 -3.13854 3.13290 -0.00290 0.00333 3.13912 -3.13425 0.00154 0.00000 -0.00002 0.00001 -0.00017 -0.00008 0.00057 -0.00015 0.00007 -0.00060 -0.00001 -0.00004 -0.00017 0.00002 -0.00006 -0.00007 0.00000 -0.00005 -0.00004 0.00006 0.00005 0.00001 0.00006 0.00005 0.00008 0.00002 0.00008 0.00003 0.00006 0.00002 0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00014 -0.00008 0.00022 0.00020 -0.00018 -0.00010 -0.00036 0.00034 -0.00005 0.00003 0.00002 0.00007 0.00000 -0.00002 -0.00005 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00010 0.00009 0.00000 -0.00001 -0.00004 0.00006 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00003 0.00009 -0.00002 0.00006 0.00015 -0.00001 0.00002 -0.00011 -0.00008 0.00000 -0.00006 0.00002 0.00008 0.00002 -0.00002 -0.00014 0.00008 0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00026 0.00015 0.00022 0.00038 -0.00004 0.00036 -0.00001 -0.00036 0.00035 -0.00011 0.00026 0.00016 0.00007 0.00020 0.00046 -0.00006 0.00021 0.00018 -0.00014 -0.00012 -0.00006 -0.00011 -0.00014 -0.00014 -0.00007 -0.00019 -0.00008 -0.00017 -0.00006 -0.00007 0.00012 -0.00009 -0.00003 -0.00014 0.00012 -0.00020 0.00008 0.00025 -0.00014 -0.00012 0.00000 -0.00006 0.00017 0.00009 -0.00026 -0.00033 0.00006 0.00020 0.00016 0.00005 -0.00013 -0.00012 0.00014 -0.00002 0.00019 -0.00011 -0.00008 0.00012 0.00040 -0.00052 0.00017 -0.00014 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00010 0.00052 -0.00019 0.00043 -0.00146 -0.00149 -0.00147 -0.00135 -0.00138 -0.00136 -0.00019 0.00043 -0.00028 0.00034 -0.00021 -0.00060 0.00049 -0.00015 0.00030 -0.00006 0.00047 0.00076 -0.00038 -0.00010 -0.00070 -0.00042 0.00002 -0.00024 0.00020 0.00016 0.00033 -0.00005 -0.00058 0.00050 0.00012 0.00001 -0.00038 -0.00038 0.00001 0.00030 0.00069 0.00106 0.00103 0.00102 0.00100 0.00100 0.00098 -0.00016 -0.00027 -0.00014 -0.00024 0.00019 0.00020 0.00017 0.00018 0.00001 -0.00009 0.00012 0.00002 -0.00008 -0.00003 -0.00009 -0.00004 0.00008 -0.00012 0.00018 -0.00002 -0.00004 0.00015 -0.00010 0.00010 -0.00026 -0.00034 0.00047 -0.00026 -0.00047 0.00214 -0.00088 0.00019 -0.00203 -0.00057 -0.00070 -0.00005 -0.00072 -0.00015 -0.00090 -0.00003 -0.00033 -0.00036 0.00029 0.00012 0.00013 0.00021 0.00023 0.00024 0.00010 0.00033 0.00015 0.00033 0.00012 0.00014 0.00096 0.00011 -0.00113 0.00027 0.00066 -0.00094 0.00027 0.00098 -0.00052 -0.00043 -0.00044 0.00088 -0.00011 0.00043 -0.00036 0.00060 0.00023 -0.00074 0.00011 -0.00036 0.00013 -0.00034 0.00019 0.00016 -0.00009 0.00004 0.00005 -0.00018 0.00068 -0.00051 -0.00033 -0.00020 0.00052 -0.00002 -0.00001 0.00003 -0.00013 0.00003 0.00010 -0.00008 -0.00003 0.00011 0.00005 -0.00011 0.00006 0.00002 0.00001 -0.00003 -0.00082 0.00172 -0.00215 0.00038 -0.00233 -0.00300 -0.00292 -0.00077 -0.00144 -0.00135 0.00154 0.00044 0.00028 -0.00082 -0.00016 -0.00121 -0.00019 0.00094 0.00227 -0.00071 0.00157 0.00404 -0.00049 0.00044 -0.00314 -0.00220 0.00015 -0.00059 0.00061 0.00172 0.00093 -0.00035 -0.00357 0.00217 0.00113 0.00016 -0.00088 -0.00242 -0.00111 0.00033 0.00165 -0.00013 -0.00016 0.00065 0.00063 0.00066 0.00064 0.00016 0.00021 0.00018 0.00023 -0.00030 -0.00041 -0.00033 -0.00044 0.00009 0.00025 0.00004 0.00020 0.00020 0.00014 0.00031 0.00025 -0.00022 0.00018 -0.00038 0.00002 0.00008 -0.00033 0.00013 -0.00027 -0.00053 -0.00019 0.00069 0.00012 -0.00051 0.00250 -0.00089 -0.00017 -0.00168 -0.00067 -0.00044 0.00011 -0.00065 0.00005 -0.00044 -0.00008 -0.00012 -0.00018 0.00015 0.00000 0.00007 0.00009 0.00009 0.00010 0.00003 0.00014 0.00007 0.00016 0.00006 0.00006 0.00108 0.00003 -0.00117 0.00013 0.00078 -0.00114 0.00035 0.00123 -0.00065 -0.00055 -0.00044 0.00081 0.00006 0.00051 -0.00062 0.00026 0.00029 -0.00054 0.00027 -0.00031 0.00001 -0.00046 0.00033 0.00014 0.00010 -0.00007 -0.00002 -0.00006 0.00109 -0.00103 -0.00016 -0.00034 0.00050 -0.00002 -0.00003 0.00005 -0.00013 0.00007 0.00007 -0.00007 -0.00001 0.00008 0.00007 -0.00008 0.00001 0.00001 0.00002 -0.00003 -0.00092 0.00224 -0.00234 0.00082 -0.00379 -0.00450 -0.00439 -0.00212 -0.00283 -0.00272 0.00135 0.00087 0.00000 -0.00047 -0.00037 -0.00181 0.00030 0.00079 0.00257 -0.00077 0.00204 0.00480 -0.00088 0.00034 -0.00384 -0.00262 0.00017 -0.00082 0.00082 0.00188 0.00127 -0.00039 -0.00414 0.00267 0.00125 0.00017 -0.00125 -0.00280 -0.00110 0.00063 0.00234 0.00093 0.00088 0.00168 0.00163 0.00166 0.00161 0.00000 -0.00006 0.00005 -0.00001 -0.00011 -0.00021 -0.00016 -0.00026 0.00010 0.00016 0.00016 0.00022 0.00012 0.00011 0.00022 0.00022 -0.00014 0.00007 -0.00020 0.00001 0.00003 -0.00018 0.00004 -0.00017 2.60526 2.82523 2.66420 2.64613 2.53957 2.74705 2.66144 2.65748 2.49104 2.62911 2.68670 2.57202 2.55216 2.70144 2.67454 2.88044 2.08453 2.08591 2.67853 2.67959 2.05554 2.66888 2.07446 2.66994 2.07302 2.67305 2.06990 2.67244 2.06969 2.07019 2.21599 1.84487 2.22105 1.81726 2.14288 2.24346 1.89684 2.11147 1.83241 2.00224 1.83212 1.95978 1.85744 2.36441 2.06113 1.97303 1.86472 1.85692 1.93521 1.93960 1.88997 2.09984 2.09619 2.08715 2.18901 1.92381 2.17032 1.90362 1.97774 2.40182 1.98134 2.12373 2.17810 2.10019 2.09455 2.08843 2.09448 2.09025 2.09845 2.09338 2.09409 2.09570 2.09852 2.08914 2.09551 2.09262 2.09444 2.09611 -3.09887 0.06542 -0.00840 -3.12730 1.48017 -0.65328 -2.66945 -1.59957 2.55016 0.53400 0.00845 -3.13858 3.09872 -0.04831 3.13079 -0.00109 -0.00451 -3.14047 -3.14022 -0.00379 3.13931 0.00198 -3.13797 0.00512 -0.00096 -3.14106 -0.00091 -3.12671 0.00384 0.00176 -0.00041 3.13914 -0.00231 0.00619 -3.12582 3.12974 -0.00226 3.11503 -0.02446 -0.00188 -3.14138 1.54847 -1.59053 -2.64119 0.50299 -0.53814 2.60604 -3.12983 0.01833 0.00919 -3.12584 3.13033 -0.00999 -0.00869 3.13418 -0.00342 -3.13900 3.13163 -0.00395 0.00245 3.14004 -3.14042 -0.00283 -0.00288 -3.13847 3.13269 -0.00290 0.00336 3.13895 -3.13422 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000601 0.000096 0.008922 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.847187e-06 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 R30 1 1 1 2 2 3 3 3 4 4 5 5 7 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 18 19 9 10 14 12 14 6 7 13 6 12 8 13 8 12 13 11 20 21 15 16 22 17 23 18 24 19 25 19 26 27 1.3789 1.4951 1.4095 1.4002 1.3442 1.4524 1.4088 1.4064 1.3191 1.3916 1.422 1.361 1.3509 1.4295 1.4155 1.5243 1.1031 1.1039 1.4173 1.418 1.0877 1.4123 1.0977 1.4128 1.097 1.4144 1.0953 1.4141 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 9 10 12 6 6 7 6 8 3 3 5 1 1 12 1 1 1 11 11 20 10 10 15 2 2 4 3 3 5 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 14 14 7 13 13 12 13 4 8 7 12 13 13 11 20 21 20 21 21 15 16 16 4 9 9 5 9 9 2 22 22 17 23 23 18 24 24 19 25 25 19 26 26 18 27 27 126.9055 105.7019 127.324 104.1138 122.7331 128.606 108.6609 120.9078 105.0272 114.7513 104.9978 112.2408 106.4205 135.4418 118.1293 113.0312 106.824 106.4245 110.8635 111.1489 108.287 120.3388 120.0842 119.5768 125.4153 110.2302 124.3512 109.0731 113.2539 137.673 113.5321 121.7002 124.7671 120.3329 120.0108 119.6552 120.0127 119.7588 120.2284 119.9454 119.9833 120.0704 120.2324 119.7038 120.0634 119.8976 120.0012 120.1004 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 14 14 9 9 9 14 14 14 9 9 10 10 14 14 12 12 7 13 6 13 6 6 7 7 12 6 6 13 8 8 3 1 1 13 13 1 1 12 12 1 1 20 20 21 21 10 10 16 16 10 10 15 15 11 11 23 23 11 11 24 24 15 15 25 25 16 16 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 10 10 10 10 10 10 14 14 14 14 12 12 14 14 6 6 7 7 13 13 13 13 6 12 12 8 13 13 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 13 12 13 11 20 21 11 20 21 2 22 2 22 4 9 1 22 4 4 8 8 5 9 5 9 3 2 9 7 3 9 5 2 4 2 4 3 5 3 5 15 16 15 16 15 16 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 -177.4992 3.6197 -0.347 -179.2281 85.0247 -37.1728 -152.6967 -91.5271 146.2754 30.7515 0.407 -179.877 177.5434 -2.7407 179.402 0.0414 -0.2752 -179.9811 -180.0686 -0.173 179.7521 -0.1618 -179.7425 0.2737 0.1648 -179.819 -0.0619 -179.1002 0.1731 -0.0071 -0.0963 179.8816 0.1051 0.2012 -179.1676 179.311 -0.0578 178.6388 -1.3385 -0.1441 -180.1214 88.6677 -91.1812 -151.4251 28.726 -30.9286 149.2226 -179.3259 1.0536 0.5237 -179.0967 179.3613 -0.56 -0.4887 179.5899 -0.2018 -179.8606 179.42 -0.2388 0.1338 179.9047 -179.9452 -0.1743 -0.1567 -179.825 179.5018 -0.1664 0.1906 179.8585 -179.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299869 0.000000 3.784931 4.083323 0.000000 3.603339 2.531820 2.288326 0.000000 3.433570 4.908800 2.262033 4.142858 0.000000 4.160809 3.640988 1.395693 1.241931 3.600451 0.000000 4.848469 5.438639 1.377842 3.603146 2.229208 2.514362 0.000000 4.648155 5.773223 2.156168 4.415750 1.362515 3.523191 1.296679 0.000000 1.384287 2.316521 2.417171 2.483561 2.602452 2.824823 3.566051 3.590509 0.000000 1.478559 3.727615 4.681812 4.981345 3.563945 5.356883 5.470261 4.918177 2.550462 0.000000 2.455606 4.447824 5.263853 5.648755 4.032680 5.976052 5.948276 5.326149 3.343083 1.509421 0.000000 2.265313 1.386505 2.704656 1.410254 3.807308 2.327699 4.070083 4.504181 1.447838 3.707813 4.440804 0.000000 2.591437 3.635924 1.464632 2.844013 1.356290 2.525877 2.269517 2.174358 1.417788 3.265989 3.898744 2.462850 0.000000 1.414632 1.355807 4.535502 3.571597 4.707052 4.483719 5.778679 5.810932 2.239535 2.597185 3.366060 2.185479 3.650086 0.000000 3.265442 4.823711 6.407319 6.431182 5.392162 6.938004 7.198653 6.663676 4.337090 2.522919 1.402312 5.158121 5.118009 3.672861 0.000000 3.317205 5.273899 5.075402 5.922975 3.573685 5.986241 5.479434 4.713905 3.729967 2.518174 1.401515 4.941784 3.799946 4.413106 2.430713 0.000000 4.499087 5.896715 7.239003 7.345608 6.191850 7.787344 7.927246 7.364002 5.398789 3.805298 2.421483 6.178021 6.031648 4.876393 1.397275 2.800849 0.000000 4.536936 6.269432 6.096035 6.906780 4.699949 6.955959 6.412341 5.667343 4.926230 3.802377 2.420957 5.999447 4.966577 5.454196 2.800089 1.397923 2.422887 0.000000 5.020876 6.541752 7.104401 7.559099 5.904430 7.796220 7.583468 6.935778 5.646720 4.305133 2.795720 6.547494 5.969156 5.649090 2.423540 2.423858 1.399249 1.398395 0.000000 2.126261 4.389815 4.427534 5.180702 2.917256 5.325095 4.990270 4.261871 2.724330 1.122066 2.175776 4.073453 2.977223 3.434385 3.410950 2.661272 4.564975 4.037765 4.815003 0.000000 2.123452 4.069984 5.608122 5.684280 4.547957 6.183614 6.439577 5.896946 3.379573 1.116027 2.179821 4.341305 4.227935 2.790382 2.707491 3.385475 4.072991 4.550716 4.825412 1.789185 0.000000 2.201268 2.166358 5.613151 4.590117 5.627022 5.552595 6.836938 6.798259 3.276488 2.920574 3.562206 3.235936 4.664356 1.084249 3.494892 4.804118 4.703293 5.740539 5.700168 3.896472 2.740906 0.000000 3.328581 4.616470 6.845987 6.571968 6.006843 7.234793 7.764527 7.313107 4.579516 2.735841 2.167858 5.219521 5.574779 3.382251 1.087928 3.419203 2.154892 3.888002 3.407230 3.754346 2.528865 2.900722 0.000000 3.419330 5.422624 4.431775 5.657782 2.657597 5.517316 4.635287 3.740787 3.500900 2.729851 2.171290 4.832557 3.186855 4.700993 3.424198 1.093389 3.894226 2.160727 3.412851 2.449240 3.709064 5.268981 4.327330 0.000000 5.299582 6.459858 8.186047 8.096210 7.247626 8.633549 8.935781 8.421420 6.270657 4.679333 3.409483 6.911206 7.011499 5.450316 2.158125 3.890433 1.089585 3.409941 2.160526 5.517266 4.778877 5.099277 2.479926 4.983806 0.000000 5.355793 7.055897 6.314977 7.376016 4.858537 7.260428 6.417414 5.618653 5.534310 4.674323 3.408606 6.624404 5.320470 6.349510 3.890479 2.157627 3.411657 1.090390 2.161730 4.728773 5.491753 6.728146 4.978391 2.482129 4.311170 0.000000 6.076069 7.483083 7.973636 8.438431 6.807822 8.647808 8.388518 7.748055 6.647630 5.394886 3.885474 7.491693 6.915781 6.645889 3.410359 3.410848 2.160911 2.160448 1.089754 5.883081 5.894323 6.666622 4.305399 4.310976 2.487995 2.490032 0.000000 0.6607502 0.2837720 0.2227303 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15927 0.83087 0.83635 0.72150 1.00670 0.98868 1.07141 0.13925 0.07508 0.31107 1.15985 0.83022 0.89562 0.76667 0.90338 1.08356 0.90804 0.01104 0.22997 0.22380 1.15950 0.83055 0.86085 0.73366 0.98795 0.95394 1.05327 0.29493 0.12393 0.35844 1.15989 0.83001 0.91557 0.74105 0.97322 0.99667 0.92499 0.11829 0.05520 0.24253 1.16001 0.82990 0.91105 0.80191 1.01455 0.87976 0.96007 0.23795 0.03151 0.29136 1.16022 0.82965 0.93827 0.81588 1.06240 0.83458 0.89769 0.21971 0.01163 0.21102 1.16030 0.82964 0.94457 0.82660 1.05167 0.79869 0.92176 0.18716 0.05206 0.20500 1.16025 0.82968 0.94460 0.80120 0.82199 1.11211 0.85828 0.07807 0.24060 0.21107 1.17422 0.81409 0.75872 0.29928 0.84618 0.92075 0.86306 0.00027 -0.04683 0.13075 1.17427 0.81415 0.72692 0.77036 0.83602 0.93278 0.88642 0.11452 0.24393 0.12515 1.17434 0.81400 0.75592 0.34434 0.86686 0.91658 0.82608 -0.05588 -0.19850 0.05417 1.17427 0.81416 0.76542 0.37901 0.86295 0.86883 0.86050 0.07464 0.12284 0.20469 1.17435 0.81392 0.77844 0.26929 0.81505 0.92610 0.83543 0.03207 -0.01504 0.15592 1.17445 0.81418 0.78430 0.43725 0.90653 0.82804 0.81860 0.12049 0.09979 0.17802 1.17436 0.81404 0.75321 0.53586 0.87586 0.92163 0.83343 0.08854 0.20482 0.18382 1.17437 0.81399 0.75445 0.56047 0.89413 0.91090 0.82256 0.18450 0.10661 0.17022 1.17439 0.81412 0.75696 0.51154 0.88583 0.91561 0.81912 0.15663 0.04240 0.15221 1.17439 0.81411 0.75736 0.51491 0.86866 0.93213 0.81855 0.03589 0.15303 0.15749 1.17440 0.81414 0.75743 0.52677 0.88415 0.90578 0.82692 0.13602 0.00670 0.19811 0.50065 0.22934 0.50613 0.24711 0.50897 0.21669 0.52036 0.25080 0.51227 0.20409 0.51807 0.24554 0.51710 0.24151 0.51763 0.24158 -7.3863 2.4175 -2.4003 8.1341 -117.6039 -121.7988 -107.3880 -1.6260 -8.5087 -11.5461 -2.0070 -6.2019 8.2089 -1.6260 -8.5087 -11.5461 -102.9309 14.1023 -6.1705 -70.7816 18.5760 -1.1132 -8.4374 -0.2142 -4.3316 2.5467 -4453.0824 -1888.9900 -468.9921 35.3775 -271.6605 36.1249 -93.1534 1.8562 -11.9645 -1081.8666 -806.3165 -373.7257 -56.3989 -19.3858 4.9068 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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303517 0.000000 3.718498 4.037808 0.000000 3.590568 2.481043 2.335278 0.000000 3.404731 4.902308 2.254130 4.201492 0.000000 4.204517 3.669283 1.452353 1.319089 3.669484 0.000000 4.857660 5.437033 1.408843 3.651292 2.302399 2.511368 0.000000 4.673765 5.808941 2.189692 4.507170 1.421973 3.585288 1.350886 0.000000 1.378924 2.321288 2.356594 2.495024 2.589343 2.876215 3.575194 3.622152 0.000000 1.495145 3.741384 4.646411 5.000753 3.554164 5.431809 5.519994 4.968324 2.571570 0.000000 2.518385 4.537807 5.223261 5.704427 3.974319 6.063545 5.972182 5.325584 3.382174 1.524308 0.000000 2.249308 1.400208 2.644930 1.391623 3.784597 2.358480 4.049878 4.518666 1.429512 3.711084 4.488711 0.000000 2.585886 3.636813 1.406365 2.883844 1.360997 2.576067 2.287057 2.208591 1.415537 3.292325 3.908552 2.440346 0.000000 1.409469 1.344153 4.458922 3.516471 4.673299 4.501674 5.765970 5.826589 2.222614 2.603372 3.462288 2.164537 3.631787 0.000000 3.360493 4.963325 6.383581 6.506289 5.345986 7.046217 7.230610 6.670868 4.400996 2.552428 1.417334 5.244629 5.144035 3.830368 0.000000 3.379498 5.375813 5.029260 5.996263 3.483286 6.068512 5.482435 4.670519 3.768119 2.549726 1.417975 4.992716 3.795812 4.513162 2.450198 0.000000 4.607279 6.067627 7.218032 7.439731 6.135564 7.900427 7.948429 7.350162 5.472240 3.851796 2.454600 6.283626 6.056454 5.060292 1.412259 2.830514 0.000000 4.619877 6.408555 6.053640 6.997984 4.604232 7.042583 6.400059 5.598574 4.976844 3.848143 2.451697 6.074452 4.962484 5.593643 2.824273 1.412817 2.448332 0.000000 5.124693 6.711407 7.074259 7.659637 5.827075 7.898578 7.583537 6.887783 5.714092 4.358373 2.834103 6.647194 5.980329 5.824744 2.447321 2.451053 1.414441 1.414111 0.000000 2.099322 4.360894 4.408605 5.196624 2.949668 5.399427 5.071973 4.349742 2.730928 1.103147 2.176737 4.048268 3.020964 3.385804 3.421516 2.693707 4.599109 4.085323 4.863792 0.000000 2.094625 4.012113 5.559470 5.650199 4.557322 6.227168 6.490368 5.965074 3.369985 1.103913 2.180907 4.297611 4.247755 2.724545 2.712446 3.416251 4.101105 4.595056 4.869918 1.788793 0.000000 2.186529 2.158075 5.537934 4.536313 5.584983 5.574461 6.826343 6.810769 3.258506 2.900006 3.654658 3.222736 4.644609 1.087706 3.668831 4.907318 4.915593 5.896224 5.901872 3.818241 2.630198 0.000000 3.427974 4.759984 6.838771 6.648269 5.985011 7.356761 7.817011 7.348927 4.653935 2.760629 2.184062 5.317264 5.618384 3.548485 1.097709 3.446365 2.175662 3.921935 3.439991 3.754485 2.515490 3.089345 0.000000 3.453013 5.489911 4.384199 5.723281 2.560410 5.588326 4.641142 3.693907 3.521963 2.751118 2.181317 4.857686 3.176064 4.758300 3.443901 1.096978 3.927489 2.181728 3.445873 2.483270 3.737317 5.324397 4.352629 0.000000 5.416000 6.649438 8.173862 8.198010 7.199314 8.756317 8.962795 8.414957 6.353113 4.728211 3.446099 7.032421 7.044341 5.652694 2.177211 3.925805 1.095307 3.441546 2.180110 5.551292 4.805900 5.339252 2.502769 5.022775 0.000000 5.434606 7.194327 6.273869 7.474575 4.756272 7.341502 6.393106 5.525470 5.582418 4.722830 3.442328 6.697373 5.311402 6.483571 3.919462 2.174619 3.441456 1.095202 2.179651 4.784760 5.542986 6.879624 5.017109 2.507785 4.347591 0.000000 6.186306 7.668604 7.947025 8.548996 6.729072 8.752468 8.382339 7.689205 6.720091 5.453837 3.929567 7.601914 6.927655 6.835100 3.439927 3.443383 2.179499 2.180267 1.095465 5.939037 5.945448 6.887873 4.343868 4.350685 2.511013 2.512156 0.000000 0.6473694 0.2816485 0.2193601 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= 199 199 200 200 200 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 44974 LenC2= 7659 LenP2D= 25761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -860.489844467732 -859.998946067004 0.490898400727 -860.434831036059 -0.435884969055 -860.676424684903 -0.241593648844 -860.709559520527 -0.033134835624 -860.717317028536 -0.007757508009 -860.718883214875 -0.001566186339 -860.719093894970 -0.000210680095 -860.719200238099 -0.000106343129 -860.719210439322 -0.000010201223 -860.719215777036 -0.000005337714 -860.719139216274 0.000076560762 -860.719139310390 -0.000000094116 -860.719139455936 -0.000000145546 -860.719139555855 -0.000000099919 -860.719139582467 -0.000000026612 -860.719139583462 -0.000000000995 -860.719139583586 -0.000000000124 -860.719139583606 -0.000000000020 -860.719139583599 0.000000000007 -860.719139584 20 8.575949382745e+02 -4.654841012376e+03 1.610262102710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90600421e+00 9.51120061e-01 -9.44334548e-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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007748909 0.005847877 -0.001251603 -0.003065917 0.007935227 0.001259569 -0.063613007 0.017151767 -0.031769563 -0.042696610 0.084178878 -0.001578981 -0.032619309 0.023689272 -0.011884902 0.068837922 -0.067304946 0.021036999 0.054946769 0.001135328 0.031450321 -0.006058600 -0.042604349 -0.014612969 0.004873169 0.006632698 0.004098893 -0.001237160 -0.005093970 -0.016288263 0.002817577 0.001525560 -0.008890047 -0.008040822 -0.024146382 -0.010670139 0.014391341 0.001694959 0.008227423 0.016028690 -0.011156572 0.004451240 -0.000941127 0.003856940 -0.000746539 0.006281272 -0.007449480 -0.001829125 -0.008196339 0.007423187 0.003901100 0.000962301 -0.010569309 0.004376482 -0.007713815 -0.003776411 0.006985998 -0.001059597 0.008710087 0.008050157 0.004264693 -0.001484473 0.006896322 -0.001430905 0.000819490 -0.001011725 -0.000411860 0.005710669 -0.002934555 0.002000020 -0.000533894 -0.001747142 -0.003153190 0.002266554 0.001134720 -0.000018840 -0.003164061 0.001063013 -0.002895565 -0.001294647 0.002283315 0.084178878 0.020698462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.740096552045 -860.740128449414 -0.000031897369 -860.740119886344 0.000008563070 -860.740130519898 -0.000010633554 -860.740130677322 -0.000000157424 -860.740130786111 -0.000000108790 -860.740130792312 -0.000000006201 -860.740130793222 -0.000000000909 -860.740130793318 -0.000000000096 -860.740130793354 -0.000000000036 -860.740130793 10 8.570020429615e+02 -4.635355825904e+03 1.600989048453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15928 0.83086 0.83679 0.72215 1.00470 0.98615 1.07435 0.13930 0.06922 0.32116 1.15989 0.83016 0.90001 0.77089 0.91223 1.07415 0.89989 0.02215 0.22240 0.21810 1.15953 0.83053 0.86093 0.75897 0.98798 0.94657 1.04779 0.25830 0.16014 0.35620 1.16001 0.82994 0.92026 0.77793 0.96130 0.98326 0.89823 0.13085 0.06753 0.24868 1.16013 0.82980 0.91561 0.83663 1.00159 0.86186 0.94788 0.25472 0.04200 0.29918 1.16059 0.82932 0.96220 0.87829 0.99507 0.80316 0.87679 0.22564 0.01065 0.23046 1.16049 0.82949 0.95512 0.86328 1.02284 0.77145 0.91258 0.19262 0.05213 0.22466 1.16047 0.82952 0.95507 0.85145 0.79869 1.07700 0.83553 0.08585 0.24984 0.22443 1.17419 0.81407 0.76010 0.28680 0.85211 0.92643 0.86168 -0.00590 -0.04071 0.12782 1.17429 0.81414 0.73056 0.75677 0.82521 0.94212 0.88369 0.11248 0.23226 0.12812 1.17438 0.81404 0.75459 0.36929 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0.022017 -0.149391 0.027827 0.015342 -0.067857 0.243401 -0.599614 0.491758 -0.119821 0.270755 -0.172474 -0.381530 -0.379559 -0.225056 -0.226727 -0.226991 0.270094 0.239133 0.270875 0.223054 0.285981 0.233392 0.238783 0.237397 0.00000 -2.90215212e+00 9.78412311e-01 -9.50834788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3765 2.4869 -2.4168 8.1510 -117.5739 -122.0470 -107.3577 -2.0703 -8.6895 -11.1318 -1.9144 -6.3875 8.3018 -2.0703 -8.6895 -11.1318 -105.6958 13.9264 -6.8700 -72.4137 14.7717 0.9409 -7.8155 1.1188 -5.8459 4.5338 -4492.0524 -1939.0714 -465.2606 -3.7450 -281.5461 -2.5140 -70.9842 -3.3725 8.8823 -1100.2303 -814.4311 -376.5046 -49.5270 -24.3109 -4.4472 0 -860.7401308 8.6E-9 2.007E-4 -1.4232869,-4.748924,6.1722109,-1.5392066,-6.4604031,-8.276235 C01 [X(C11H8N8)] -2.9021521 0.9784123 -0.9508348 @ 0.000027442 -0.000032232 -0.000143107 -0.000023942 -0.000141844 0.000177740 -0.000305381 -0.000608499 -0.000675254 0.000132125 -0.000628950 -0.000051879 -0.000058339 -0.000008703 -0.000012113 0.000208044 0.000958757 0.000297137 0.000154076 -0.000088629 0.000482539 0.000024586 0.000445816 -0.000159947 0.000029521 -0.000067516 0.000230743 0.000039577 0.000052904 -0.000032926 0.000017299 -0.000004656 -0.000088450 -0.000083048 0.000193865 -0.000298641 -0.000219300 -0.000051517 0.000087646 0.000139385 0.000012316 0.000036074 0.000007494 0.000006555 0.000035849 0.000037626 -0.000020809 -0.000020198 -0.000032419 0.000041447 0.000001329 -0.000023549 -0.000048107 0.000012416 -0.000018172 -0.000029396 0.000026961 -0.000035763 0.000003197 0.000053329 -0.000002302 -0.000012709 0.000045724 -0.000012896 -0.000011603 -0.000020679 -0.000003574 0.000045884 -0.000024139 0.000027424 0.000005830 -0.000003146 -0.000019335 0.000016223 0.000004787 0.000007115 -0.000019018 0.000012790 -0.000013695 -0.000008608 0.000025418 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259779 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H8N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.17129999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1531.inp" -scrdir="/scratch/" chk=000259779-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259779 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000949 0.000200 0.021895 0.008031 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.564410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.6246176281 206 488 206 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303517 0.000000 3.718498 4.037809 0.000000 3.590568 2.481043 2.335278 0.000000 3.404732 4.902309 2.254131 4.201493 0.000000 4.204516 3.669283 1.452354 1.319088 3.669485 0.000000 4.857659 5.437033 1.408842 3.651292 2.302400 2.511368 0.000000 4.673765 5.808942 2.189691 4.507170 1.421974 3.585288 1.350886 0.000000 1.378923 2.321289 2.356595 2.495025 2.589343 2.876216 3.575194 3.622152 0.000000 1.495146 3.741385 4.646412 5.000753 3.554164 5.431809 5.519994 4.968324 2.571569 0.000000 2.518385 4.537808 5.223261 5.704427 3.974318 6.063545 5.972181 5.325584 3.382173 1.524308 0.000000 2.249307 1.400209 2.644930 1.391623 3.784598 2.358480 4.049877 4.518666 1.429512 3.711084 4.488711 0.000000 2.585886 3.636813 1.406366 2.883844 1.360997 2.576067 2.287057 2.208592 1.415536 3.292325 3.908551 2.440346 0.000000 1.409468 1.344153 4.458923 3.516471 4.673299 4.501674 5.765969 5.826589 2.222613 2.603371 3.462288 2.164537 3.631786 0.000000 3.360493 4.963326 6.383581 6.506288 5.345985 7.046217 7.230610 6.670868 4.400995 2.552428 1.417334 5.244628 5.144034 3.830368 0.000000 3.379499 5.375814 5.029261 5.996264 3.483286 6.068513 5.482436 4.670520 3.768120 2.549726 1.417975 4.992717 3.795812 4.513162 2.450197 0.000000 4.607279 6.067627 7.218032 7.439731 6.135564 7.900427 7.948429 7.350162 5.472240 3.851795 2.454600 6.283625 6.056453 5.060291 1.412259 2.830513 0.000000 4.619877 6.408555 6.053640 6.997983 4.604231 7.042582 6.400059 5.598574 4.976843 3.848142 2.451696 6.074452 4.962483 5.593642 2.824272 1.412816 2.448332 0.000000 5.124693 6.711407 7.074259 7.659637 5.827074 7.898578 7.583537 6.887783 5.714092 4.358373 2.834102 6.647194 5.980328 5.824744 2.447320 2.451052 1.414440 1.414111 0.000000 2.099323 4.360895 4.408606 5.196624 2.949668 5.399428 5.071973 4.349742 2.730927 1.103148 2.176738 4.048268 3.020964 3.385804 3.421516 2.693708 4.599109 4.085323 4.863792 0.000000 2.094625 4.012114 5.559471 5.650199 4.557321 6.227168 6.490368 5.965075 3.369984 1.103913 2.180906 4.297611 4.247755 2.724544 2.712445 3.416250 4.101104 4.595055 4.869917 1.788793 0.000000 2.186529 2.158075 5.537935 4.536313 5.584983 5.574461 6.826343 6.810770 3.258506 2.900006 3.654658 3.222736 4.644609 1.087707 3.668831 4.907319 4.915593 5.896224 5.901872 3.818242 2.630198 0.000000 3.427974 4.759984 6.838771 6.648269 5.985011 7.356761 7.817011 7.348927 4.653934 2.760629 2.184062 5.317264 5.618383 3.548485 1.097709 3.446364 2.175662 3.921934 3.439990 3.754485 2.515490 3.089345 0.000000 3.453013 5.489911 4.384199 5.723281 2.560410 5.588326 4.641142 3.693907 3.521962 2.751118 2.181317 4.857686 3.176063 4.758299 3.443900 1.096979 3.927488 2.181727 3.445873 2.483270 3.737316 5.324397 4.352628 0.000000 5.416001 6.649439 8.173863 8.198010 7.199314 8.756317 8.962796 8.414958 6.353114 4.728212 3.446100 7.032422 7.044342 5.652695 2.177212 3.925806 1.095308 3.441546 2.180111 5.551293 4.805900 5.339252 2.502770 5.022775 0.000000 5.434607 7.194328 6.273870 7.474576 4.756272 7.341503 6.393106 5.525471 5.582418 4.722830 3.442328 6.697374 5.311402 6.483571 3.919462 2.174618 3.441456 1.095202 2.179652 4.784761 5.542986 6.879625 5.017109 2.507785 4.347592 0.000000 6.186307 7.668604 7.947026 8.548997 6.729072 8.752469 8.382340 7.689206 6.720091 5.453837 3.929568 7.601915 6.927655 6.835101 3.439928 3.443383 2.179499 2.180267 1.095466 5.939038 5.945448 6.887873 4.343868 4.350686 2.511014 2.512156 0.000000 C11H8N8 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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,2,4,5,8,6,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;s3;s5s7;s1;s1;s10;s2s4s9;s3s5s9;s1s2;s11;s11;s15;s16;s17s18;s10;s10;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6473694 0.2816485 0.2193601 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= 8515 NPrTT= 44974 LenC2= 7659 LenP2D= 25761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -860.513687953765 -859.751066682186 0.762621271579 -860.320532487239 -0.569465805053 -860.689030787319 -0.368498300080 -860.718561874930 -0.029531087611 -860.735989303635 -0.017427428705 -860.739620434645 -0.003631131010 -860.740021095780 -0.000400661135 -860.740176401933 -0.000155306153 -860.740187819306 -0.000011417373 -860.740190665537 -0.000002846231 -860.740125772311 0.000064893226 -860.740125659611 0.000000112700 -860.740125974940 -0.000000315328 -860.740126058504 -0.000000083564 -860.740126079001 -0.000000020497 -860.740126081867 -0.000000002866 -860.740126081939 -0.000000000072 -860.740126081989 -0.000000000050 -860.740126081990 -0.000000000001 -860.740126082 20 8.570020601871e+02 -4.635355871619e+03 1.600989067722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746185. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.09D-14 1.19D-09 XBig12= 5.24D+02 1.24D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.09D-14 1.19D-09 XBig12= 2.83D+02 3.67D+00. 81 vectors produced by pass 2 Test12= 1.09D-14 1.19D-09 XBig12= 2.11D+00 1.78D-01. 81 vectors produced by pass 3 Test12= 1.09D-14 1.19D-09 XBig12= 2.43D-03 4.94D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.19D-09 XBig12= 7.91D-07 6.98D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.19D-09 XBig12= 1.09D-10 8.19D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.19D-09 XBig12= 2.64D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.234 19.204 196.517 3.134 0.119 103.561 392.478 61.925 478.539 40.774 -14.182 216.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1876.800S 2018-02-20T17:00:48.000+01:00 -14.14798 -14.12942 -14.12290 -14.10140 -14.09388 -14.09231 -14.06544 -14.04706 -10.03486 -10.01905 -10.01387 -10.01218 -9.99171 -9.94719 -9.93529 -9.93159 -9.93045 -9.92871 -9.92775 -1.08148 -1.01846 -0.99814 -0.88992 -0.87697 -0.85614 -0.80466 -0.78386 -0.74283 -0.69992 -0.69790 -0.66739 -0.65890 -0.64255 -0.58752 -0.57580 -0.57209 -0.54800 -0.54408 -0.50469 -0.49647 -0.48394 -0.46884 -0.45509 -0.44806 -0.44225 -0.42876 -0.40768 -0.39942 -0.39030 -0.38604 -0.35338 -0.34860 -0.33801 -0.33326 -0.33272 -0.32439 -0.31930 -0.28887 -0.28455 -0.27270 -0.26887 -0.26095 -0.25180 -0.25083 -0.24997 -0.14084 -0.11081 -0.08173 -0.07002 -0.06298 -0.04275 0.01266 0.03323 0.04171 0.05266 0.05425 0.06055 0.06641 0.07867 0.08533 0.10264 0.11107 0.11665 0.12205 0.12722 0.13771 0.14374 0.15307 0.16534 0.17966 0.18331 0.19293 0.19763 0.21297 0.21600 0.22640 0.23456 0.24041 0.24861 0.25210 0.25622 0.26681 0.27335 0.27605 0.28927 0.29404 0.30271 0.31224 0.32130 0.32702 0.33258 0.34027 0.34829 0.35562 0.36151 0.36366 0.37131 0.38001 0.38185 0.38547 0.39534 0.40505 0.41380 0.42207 0.42803 0.43530 0.44649 0.45107 0.46020 0.46145 0.46535 0.47575 0.48081 0.48682 0.51196 0.52599 0.53626 0.54791 0.56879 0.57836 0.58890 0.59290 0.59657 0.61242 0.61895 0.63701 0.63988 0.64911 0.66110 0.66361 0.67377 0.69257 0.71333 0.73461 0.76298 0.76957 0.79731 0.82553 0.83719 0.86137 0.88673 0.89521 0.91720 0.92523 0.94086 0.95363 0.97127 0.99419 1.02120 1.04358 1.08452 1.09971 1.10946 1.14665 1.17101 1.18469 1.24584 1.27858 1.28853 1.31472 1.32170 1.35052 1.38185 1.40452 1.47380 1.50066 1.53130 22.26278 22.29567 22.42672 22.50102 22.52997 22.54288 22.57235 22.62302 22.64453 22.65636 22.75533 31.27490 31.34292 31.38781 31.44295 31.44656 31.46583 31.50615 31.52192 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 N N N N N N N N C C C C C C C C C C C H H H H H H H H -0.143948 -0.009877 -0.366915 0.022024 -0.149378 0.027824 0.015343 -0.067857 0.243427 -0.599674 0.491779 -0.119838 0.270708 -0.172502 -0.381521 -0.379557 -0.225046 -0.226736 -0.226995 0.270100 0.239141 0.270898 0.223048 0.285983 0.233382 0.238789 0.237398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N N N C C C C C C C C C C C -0.143948 -0.009877 -0.366915 0.022024 -0.149378 0.027824 0.015343 -0.067857 0.243427 -0.090434 0.491779 -0.119838 0.270708 0.098396 -0.158473 -0.093574 0.008335 0.012053 0.010403 0.00000 2.90969003e+00 1.00003565e+00 9.04064942e-01 1.97233600e+02 1.92043234e+01 1.96517396e+02 3.13445622e+00 1.18580249e-01 1.03561431e+02 -4.8262 -0.0003 0.0003 0.0006 3.1494 6.1014 24.7077 43.4368 53.4777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4868 43.4334 53.4450 108.7789 138.3314 148.0973 197.0535 243.8688 299.1770 311.7232 349.6639 360.0988 405.2991 437.2811 466.4824 493.9054 516.7653 565.8947 574.8555 612.5727 616.9232 649.4764 652.3135 684.0177 689.0933 710.5382 734.5098 765.5088 783.1049 815.4841 832.4614 847.7136 862.6835 934.1875 940.0955 941.6479 962.3870 988.5214 990.7412 1009.5202 1010.8490 1027.8613 1035.7799 1086.8363 1098.8116 1126.5848 1152.7879 1174.3874 1177.3470 1195.9480 1212.2770 1243.4903 1275.1792 1303.1392 1323.5263 1336.2225 1351.5664 1371.9062 1385.7114 1398.4454 1445.6661 1448.8314 1475.7956 1488.8687 1596.4709 1613.9296 1655.7971 3028.9993 3092.0244 3115.2152 3125.8466 3138.3625 3152.5891 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