Gaussian 09 GINC-KIMIK2065 CBGUSER 000047551 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.1017 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8248.inp" -scrdir="/scratch/" chk=000047551.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047551 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 5 6 7 8 24 25 9 26 27 11 8 12 13 9 14 15 10 16 17 18 19 20 21 11 22 23 1.4624 1.4624 1.4624 1.4588 1.0192 1.0193 1.4589 1.0194 1.0194 1.1605 1.5259 1.0983 1.0929 1.5258 1.0983 1.0934 1.5266 1.0943 1.0987 1.096 1.0919 1.0956 1.0914 1.4694 1.0934 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 24 9 9 26 1 1 1 8 8 12 1 1 1 9 9 14 1 1 1 10 10 16 2 2 2 5 5 18 3 3 3 6 6 20 7 7 7 11 11 22 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 24 25 25 26 27 27 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 110.4553 110.4594 110.4554 109.7306 109.3857 106.2002 109.702 109.6819 105.9331 110.1627 111.412 111.9066 110.5656 104.9029 107.6812 110.1621 111.3621 111.6515 110.5422 104.9249 107.997 110.3648 111.6908 111.3821 105.66 110.2066 107.3461 110.1683 109.4167 105.3819 110.8339 112.6662 108.1906 110.1682 109.2266 104.7526 111.1239 113.2674 108.0507 110.9673 112.7582 110.5987 104.7584 109.7832 107.7669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 11 11 10 10 19 19 -1 -2 180.0992 estimate D2E/DX2|estimate D2E/DX2 179.9612 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 24 24 24 25 25 25 26 26 26 27 27 27 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 5 18 19 5 18 19 6 20 21 6 20 21 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 22 23 11 22 23 11 22 23 -175.9613 60.9495 -59.6689 61.5409 -61.5483 177.8333 59.0503 -63.974 175.2149 -178.4496 58.5262 -62.285 179.9978 -62.7754 57.2457 57.5 174.7269 -65.252 -60.9217 61.1653 177.2866 -177.0519 -54.9648 61.1564 57.1475 179.4714 -64.9858 -58.8138 63.51 179.0529 179.2439 57.9988 -63.3935 -57.1733 -178.4183 60.1893 58.6461 -62.5989 176.0087 179.2489 58.0512 -63.7999 -57.2483 -178.446 59.7029 58.9415 -62.2562 175.8928 -179.4358 -62.268 58.4743 59.6671 176.8349 -62.4227 -55.9988 61.169 -178.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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= 4851 NPrTT= 24150 LenC2= 4567 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.20D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00260 0.00367 0.00400 0.00456 0.00846 0.00914 0.00935 0.02083 0.02215 0.02761 0.04004 0.04200 0.04378 0.04466 0.04643 0.04946 0.05458 0.05576 0.05591 0.05645 0.05745 0.05895 0.06235 0.08451 0.09025 0.09218 0.09420 0.09612 0.09809 0.11858 0.12655 0.12856 0.12969 0.13169 0.15309 0.15900 0.15968 0.16022 0.16087 0.16374 0.19837 0.20567 0.21239 0.21790 0.22009 0.22955 0.24552 0.27830 0.29579 0.29759 0.30560 0.33331 0.33830 0.33871 0.34054 0.34088 0.34173 0.34408 0.34441 0.34545 0.34585 0.34707 0.34947 0.35735 0.36637 0.36960 0.37310 0.39912 0.42131 0.44263 0.44441 0.44464 0.46488 1.23706 RFO step: Lambda=-2.17196985D-07. 1 2 3 0.00168891 0.00000403 0.00000000 0.00000388 0.00000051 0.00000051 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 A43 A44 A45 A46 A47 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 2.80496 2.80079 2.78692 2.78631 1.93479 1.93216 2.78328 1.93495 1.93473 2.25597 2.92265 2.10517 2.09218 2.94089 2.11500 2.09425 2.94699 2.08708 2.10720 2.10679 2.09191 2.08893 2.09150 2.78215 2.09102 2.08855 2.00331 1.99302 2.00236 2.00007 2.01124 1.95955 2.00603 2.00590 1.95882 1.96194 1.96590 1.88850 1.89022 1.89408 1.85926 1.96811 1.95348 1.89799 1.90026 1.88657 1.85273 1.93204 1.90380 1.96579 1.89338 1.90356 1.86277 1.92417 2.00413 1.88211 1.88383 1.90456 1.86241 2.00431 1.90335 1.89009 1.89505 1.91133 1.85390 1.96759 1.91577 1.89740 1.89929 1.91585 1.86519 3.12546 3.16327 -2.49117 1.65077 -0.39983 1.42820 -0.71304 -2.76364 1.37949 -0.77024 -2.81153 -2.54409 1.58937 -0.45191 -2.47337 -0.39132 1.67351 1.44557 -2.75557 -0.69074 -1.21652 0.91560 2.98893 2.75276 -1.39830 0.67503 1.13678 -3.01548 -1.00523 -1.17670 0.95423 2.96448 -3.11682 0.96476 -1.05282 -0.93350 -3.13511 1.13050 1.07826 -1.12334 -3.14092 -3.09732 1.05045 -0.96677 -0.91824 -3.05366 1.21230 1.08713 -1.04829 -3.06551 -3.11776 -0.99746 1.03704 1.07711 -3.08578 -1.05128 -0.94555 1.17475 -3.07394 -0.00007 0.00006 0.00002 0.00003 0.00002 0.00002 -0.00009 -0.00006 -0.00006 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00007 -0.00007 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00008 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00018 0.00009 0.00010 0.00006 0.00006 -0.00014 -0.00004 -0.00007 0.00003 -0.00007 -0.00003 0.00006 0.00013 -0.00007 -0.00001 0.00001 0.00007 -0.00005 0.00005 0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00020 -0.00010 0.00014 -0.00014 0.00001 -0.00005 0.00033 0.00035 0.00032 0.00006 -0.00023 0.00020 0.00014 -0.00018 0.00000 0.00013 -0.00001 -0.00017 -0.00007 -0.00005 0.00017 0.00006 -0.00007 -0.00005 0.00002 -0.00004 0.00009 -0.00030 0.00029 -0.00002 -0.00021 0.00018 0.00008 -0.00008 0.00005 0.00010 -0.00008 -0.00002 0.00003 -0.00013 0.00002 0.00011 0.00014 -0.00013 -0.00001 -0.00012 0.00060 0.00050 0.00044 0.00045 0.00017 0.00010 0.00011 0.00062 0.00062 0.00053 0.00085 0.00085 0.00076 0.00044 0.00046 0.00050 0.00008 0.00010 0.00014 0.00165 0.00135 0.00162 0.00187 0.00157 0.00184 0.00044 0.00033 0.00044 -0.00076 -0.00087 -0.00076 -0.00109 -0.00111 -0.00119 -0.00123 -0.00125 -0.00133 -0.00126 -0.00127 -0.00136 -0.00062 -0.00057 -0.00055 -0.00060 -0.00055 -0.00053 -0.00046 -0.00041 -0.00039 0.00088 0.00098 0.00105 0.00092 0.00102 0.00109 0.00082 0.00092 0.00099 -0.00021 -0.00012 -0.00007 0.00011 0.00008 0.00007 -0.00010 -0.00009 -0.00008 -0.00001 -0.00005 0.00000 0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00005 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00025 0.00000 0.00015 -0.00050 -0.00045 -0.00040 0.00024 0.00011 0.00020 -0.00026 0.00016 -0.00012 0.00007 0.00011 0.00005 0.00007 -0.00009 0.00016 -0.00016 0.00005 -0.00002 0.00003 -0.00027 0.00023 -0.00005 0.00008 -0.00004 -0.00009 -0.00004 0.00006 0.00015 -0.00013 0.00004 -0.00004 0.00006 0.00004 0.00003 -0.00008 -0.00001 -0.00009 -0.00023 0.00034 0.00006 -0.00003 -0.00005 -0.00004 0.00026 0.00023 0.00022 0.00014 -0.00028 -0.00030 -0.00038 0.00014 0.00037 0.00036 0.00059 0.00082 0.00080 0.00030 0.00009 0.00001 -0.00026 -0.00047 -0.00055 0.00250 0.00260 0.00267 0.00411 0.00421 0.00428 0.00016 0.00022 0.00025 -0.00052 -0.00046 -0.00042 0.00197 0.00197 0.00191 0.00204 0.00205 0.00199 0.00220 0.00220 0.00214 -0.00025 -0.00032 -0.00028 -0.00044 -0.00052 -0.00047 -0.00052 -0.00060 -0.00055 0.00057 0.00043 0.00043 0.00092 0.00077 0.00077 0.00094 0.00080 0.00080 -0.00022 0.00007 0.00002 0.00021 0.00015 0.00013 -0.00025 -0.00013 -0.00015 0.00002 -0.00012 -0.00003 0.00008 0.00011 -0.00012 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00008 -0.00005 0.00003 0.00045 -0.00010 0.00029 -0.00064 -0.00044 -0.00045 0.00057 0.00045 0.00052 -0.00020 -0.00007 0.00008 0.00021 -0.00007 0.00005 0.00020 -0.00011 -0.00001 -0.00023 0.00001 0.00015 0.00009 -0.00034 0.00018 -0.00003 0.00003 0.00006 -0.00039 0.00025 0.00004 -0.00006 0.00005 0.00012 -0.00011 0.00011 0.00015 -0.00005 -0.00010 0.00001 -0.00022 -0.00021 0.00045 0.00020 -0.00016 -0.00006 -0.00016 0.00085 0.00074 0.00066 0.00059 -0.00011 -0.00019 -0.00026 0.00076 0.00099 0.00089 0.00144 0.00167 0.00157 0.00074 0.00055 0.00051 -0.00018 -0.00037 -0.00041 0.00415 0.00396 0.00429 0.00598 0.00578 0.00611 0.00060 0.00054 0.00070 -0.00128 -0.00134 -0.00118 0.00088 0.00086 0.00072 0.00081 0.00080 0.00066 0.00094 0.00093 0.00079 -0.00087 -0.00090 -0.00083 -0.00104 -0.00107 -0.00100 -0.00098 -0.00101 -0.00095 0.00145 0.00141 0.00148 0.00183 0.00179 0.00186 0.00176 0.00172 0.00179 2.80474 2.80086 2.78694 2.78651 1.93493 1.93229 2.78303 1.93482 1.93458 2.25599 2.92253 2.10514 2.09226 2.94100 2.11488 2.09423 2.94698 2.08710 2.10719 2.10682 2.09190 2.08894 2.09150 2.78223 2.09096 2.08858 2.00376 1.99292 2.00265 1.99943 2.01080 1.95909 2.00660 2.00636 1.95934 1.96174 1.96584 1.88858 1.89043 1.89401 1.85930 1.96830 1.95338 1.89798 1.90003 1.88658 1.85287 1.93213 1.90346 1.96596 1.89335 1.90360 1.86283 1.92378 2.00438 1.88215 1.88377 1.90461 1.86254 2.00420 1.90346 1.89023 1.89500 1.91123 1.85391 1.96737 1.91557 1.89786 1.89949 1.91569 1.86513 3.12529 3.16412 -2.49043 1.65143 -0.39924 1.42809 -0.71324 -2.76391 1.38025 -0.76925 -2.81064 -2.54265 1.59104 -0.45035 -2.47263 -0.39077 1.67402 1.44539 -2.75594 -0.69115 -1.21237 0.91955 2.99322 2.75874 -1.39252 0.68115 1.13738 -3.01493 -1.00453 -1.17798 0.95289 2.96330 -3.11594 0.96562 -1.05210 -0.93269 -3.13431 1.13116 1.07921 -1.12241 -3.14013 -3.09819 1.04955 -0.96760 -0.91928 -3.05473 1.21130 1.08615 -1.04930 -3.06646 -3.11631 -0.99605 1.03852 1.07894 -3.08399 -1.04942 -0.94379 1.17647 -3.07215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000025 0.009268 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.603798e-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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 5 6 7 8 24 25 9 26 27 11 8 12 13 9 14 15 10 16 17 18 19 20 21 11 22 23 1.4843 1.4821 1.4748 1.4745 1.0238 1.0225 1.4728 1.0239 1.0238 1.1938 1.5466 1.114 1.1071 1.5563 1.1192 1.1082 1.5595 1.1044 1.1151 1.1149 1.107 1.1054 1.1068 1.4723 1.1065 1.1052 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 8 8 24 9 9 26 1 1 1 8 8 12 1 1 1 9 9 14 1 1 1 10 10 16 2 2 2 5 5 18 3 3 3 6 6 20 7 7 7 11 11 22 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 24 25 25 26 27 27 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 114.7814 114.1916 114.7267 114.5954 115.2355 112.2737 114.9373 114.9298 112.2323 112.4111 112.638 108.2032 108.3014 108.5227 106.5276 112.7641 111.9263 108.7468 108.8766 108.0927 106.1533 110.6977 109.0797 112.6312 108.4825 109.0662 106.729 110.2468 114.8282 107.8371 107.9353 109.1232 106.7085 114.8385 109.0541 108.294 108.5783 109.5109 106.2206 112.7343 109.7656 108.7133 108.8213 109.7701 106.8677 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 11 10 19 -1 179.0755 -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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 24 24 24 25 25 25 26 26 26 27 27 27 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 5 18 19 5 18 19 6 20 21 6 20 21 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 22 23 11 22 23 11 22 -142.7334 94.5822 -22.9084 81.83 -40.8544 -158.345 79.0388 -44.1317 -161.0885 -145.7653 91.0642 -25.8927 -141.7136 -22.4211 95.8852 82.8249 -157.8825 -39.5762 -69.7017 52.4598 171.2532 157.7217 -80.1168 38.6766 65.1328 -172.7741 -57.5953 -67.4199 54.6733 169.8521 -178.5806 55.2765 -60.3222 -53.4856 -179.6284 64.7729 61.78 -64.3629 -179.9615 -177.4632 60.1864 -55.3919 -52.6116 -174.9619 69.4598 62.2877 -60.0627 -175.6409 -178.6345 -57.1503 59.4178 61.7136 -176.8022 -60.2341 -54.1762 67.308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1017 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732956 0.000000 3.732998 6.415950 0.000000 4.848690 7.279340 7.513404 0.000000 1.462434 2.447739 4.197718 5.863342 0.000000 1.462418 4.848683 2.447770 5.307265 2.402546 0.000000 1.462421 4.215515 4.849785 3.482252 2.402607 2.402536 0.000000 2.450610 1.458792 5.634209 6.019161 1.525911 3.753963 2.882102 0.000000 2.450505 5.072967 1.458933 6.786381 2.856126 1.525811 3.754963 4.223829 0.000000 2.454152 5.672972 5.076906 2.629910 3.757885 2.844667 1.526564 4.273768 4.237744 0.000000 3.752986 6.487757 6.419517 1.160480 4.871171 4.195476 2.468807 5.156484 5.652471 1.469432 0.000000 2.125508 2.690088 4.379414 5.948534 1.098318 2.683375 2.688230 2.170748 3.260480 4.099062 5.046996 0.000000 2.127425 2.611796 3.834929 6.851700 1.092949 2.678236 3.369487 2.093029 2.495328 4.576298 5.810310 1.769185 0.000000 2.124857 5.068314 2.690285 5.332187 2.706955 1.098287 2.663456 4.130033 2.170342 3.205196 4.325697 2.521842 3.092532 0.000000 2.124663 5.783380 2.614743 4.968189 3.366817 1.093420 2.695338 4.566573 2.093572 2.501378 3.853302 3.710174 3.667693 1.773096 0.000000 2.125835 3.886603 5.785946 3.488536 2.700327 3.367616 1.094316 2.549395 4.569415 2.104703 2.654184 3.099648 3.696040 3.697439 3.677108 0.000000 2.125406 4.354632 5.070116 3.518016 2.654033 2.717836 1.098679 3.251177 4.124888 2.167054 2.697690 2.468443 3.678954 2.513500 3.137515 1.766788 0.000000 2.701665 2.095821 5.815062 6.256999 2.172416 4.043061 3.253783 1.096049 4.357310 4.404277 5.359258 3.083817 2.448479 4.659187 4.707428 2.813338 3.905492 0.000000 2.768979 2.040950 6.285411 5.307923 2.192019 4.141029 2.606540 1.091948 4.920415 3.988414 4.587740 2.546208 3.035978 4.397752 4.845363 1.977389 2.857157 1.772266 0.000000 2.706193 5.238475 2.093224 7.035936 3.217011 2.175630 4.062036 4.325346 1.095609 4.409640 5.876623 3.900972 2.750476 3.085667 2.450591 4.725659 4.669913 4.178380 5.087070 0.000000 2.780481 4.507867 2.032403 7.405537 2.590528 2.198861 4.140816 3.948669 1.091429 4.931180 6.297882 2.867523 1.935476 2.551302 3.040726 4.851664 4.378151 4.200142 4.768545 1.769921 0.000000 2.766531 6.293952 4.490620 3.094253 4.121563 2.556745 2.194814 4.946102 3.940450 1.093368 2.042851 4.342759 4.823751 2.780882 1.935782 3.047620 2.549773 5.139688 4.791614 4.235129 4.750052 0.000000 2.706238 5.885128 5.245115 3.173014 4.067955 3.198506 2.170271 4.430208 4.346556 1.096365 2.109928 4.651218 4.746266 3.847357 2.724222 2.456847 3.079558 4.284633 4.253460 4.241171 5.115162 1.768910 0.000000 3.997511 1.019231 6.158784 8.024053 2.657161 4.946603 4.774510 2.042258 4.856399 6.182394 7.150088 2.994862 2.380544 5.234027 5.913681 4.580913 4.982389 2.393609 2.902662 4.952058 4.158979 6.709910 6.316890 0.000000 4.478299 1.019274 7.348491 7.615771 3.335287 5.708859 4.806287 2.038156 5.968229 6.208495 6.906333 3.640782 3.528752 5.984096 6.579581 4.268303 5.005903 2.350290 2.326107 6.028471 5.449597 6.942634 6.339106 1.630164 0.000000 3.985194 6.545296 1.019425 7.506984 4.334554 2.627511 4.944852 5.845319 2.042184 5.246097 6.475035 4.256862 4.083571 2.431261 2.907345 5.941889 4.940982 6.202008 6.417317 2.942318 2.346716 4.586440 5.610734 6.350397 7.523847 0.000000 3.986028 7.076230 1.019407 7.227569 4.749185 2.640085 4.939794 6.138391 2.041930 4.852290 6.154191 4.995928 4.526842 2.969665 2.365316 5.908199 5.232994 6.241560 6.696908 2.405101 2.896268 4.138182 4.946700 6.894980 7.971812 1.627567 0.000000 0.9458571 0.6475572 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0.04100 -0.00846 -0.00762 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15937 0.83084 0.83103 0.76074 0.90149 0.90981 1.21918 0.03462 0.03171 0.37186 1.15941 0.83098 0.84608 0.78804 0.92586 0.93155 1.20324 0.14324 0.15415 0.54511 1.15941 0.83097 0.84980 0.75679 1.16717 0.93284 0.96139 0.48485 0.18501 0.16043 1.16036 0.82967 0.94753 0.72764 1.05140 0.84490 0.84830 0.15944 0.21268 0.21073 1.17427 0.81414 0.73523 0.60587 0.88728 0.85347 0.92339 0.12985 0.03335 0.17510 1.17431 0.81409 0.73723 0.60754 0.91152 0.82784 0.91877 0.08871 0.10937 0.16779 1.17428 0.81418 0.73459 0.61853 0.80560 0.91846 0.93527 0.01300 0.12938 0.19359 1.17427 0.81423 0.73213 0.62250 0.88091 0.85509 0.92000 0.15977 0.10438 0.19873 1.17427 0.81422 0.73142 0.61900 0.89672 0.81720 0.94256 0.12525 0.11270 0.25376 1.17419 0.81418 0.72895 0.64144 0.83275 0.93242 0.95015 0.07085 0.14441 0.18326 1.17462 0.81370 0.78215 0.32480 0.93561 0.79771 0.79940 0.13940 0.20707 0.20417 0.51684 0.27414 0.52333 0.26907 0.51934 0.29881 0.52436 0.27139 0.52079 0.24373 0.51756 0.27792 0.52108 0.27254 0.52582 0.24477 0.51739 0.24406 0.52415 0.24571 0.51302 0.23387 0.50617 0.22546 0.51197 0.24079 0.51106 0.22123 0.51134 0.23464 0.51266 0.23910 2.7482 -0.2874 1.2307 3.0249 -97.2914 -64.9282 -68.9721 10.3799 -1.6332 7.9701 -20.2275 12.1357 8.0918 10.3799 -1.6332 7.9701 89.7379 17.6765 1.6613 -30.0258 33.0198 20.6647 -9.2247 -11.9427 19.1782 19.5445 -2762.6600 -1307.3138 -138.4604 199.8255 -47.8168 123.0295 94.4044 -0.7072 2.3157 -671.2901 -366.6427 -266.6013 43.9010 35.3048 -25.7532 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 0 140.1017 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804042 0.000000 3.854600 6.548252 0.000000 4.933194 7.499044 7.759935 0.000000 1.484319 2.478767 4.534879 5.965129 0.000000 1.482114 4.906490 2.552817 5.629505 2.498820 0.000000 1.474773 4.507346 4.980538 3.560446 2.484399 2.490021 0.000000 2.519046 1.474450 5.590935 6.262948 1.546598 3.765820 3.237382 0.000000 2.530527 5.245879 1.472849 6.775615 3.234945 1.556253 3.785305 4.180032 0.000000 2.496530 5.560589 5.338665 2.665893 3.741824 3.232760 1.559482 4.151587 4.205844 0.000000 3.809650 6.576499 6.652096 1.193806 4.923135 4.522309 2.524696 5.262434 5.614226 1.472251 0.000000 2.171897 2.661423 5.255293 6.004685 1.114008 3.084130 2.666846 2.171412 4.090609 4.146590 5.094767 0.000000 2.110844 2.728278 3.989453 6.929745 1.107132 2.513773 3.387138 2.169246 2.847562 4.576855 5.849687 1.780021 0.000000 2.165209 5.070890 2.761446 6.240054 2.692045 1.119209 3.042853 4.173639 2.191252 4.073221 5.218088 2.952397 2.495353 0.000000 2.116742 5.843938 2.816482 5.059122 3.412777 1.108227 2.528687 4.604476 2.172857 2.876682 4.011461 3.886309 3.592628 1.780715 0.000000 2.111771 3.999412 5.902122 3.637704 2.506646 3.396459 1.104434 2.882166 4.621343 2.178021 2.781416 2.450206 3.578140 3.825729 3.601101 0.000000 2.164244 5.231748 5.130925 3.571003 3.080421 2.665577 1.115080 4.107882 4.165678 2.193509 2.737314 2.956941 3.855338 2.894520 2.480419 1.781055 0.000000 2.716778 2.190296 5.262072 6.509598 2.167217 3.799704 3.620960 1.114865 3.835878 4.198615 5.438803 3.082813 2.507677 4.411337 4.612325 3.488762 4.602517 0.000000 2.771645 2.097464 6.286528 5.514243 2.176956 4.209101 2.963408 1.106989 4.839573 3.726471 4.617569 2.524475 3.082828 4.697280 4.854650 2.318655 3.889314 1.782691 0.000000 2.775192 5.509217 2.110508 6.494749 3.670249 2.177161 3.872679 4.300695 1.105412 3.897752 5.321333 4.641108 3.492370 3.096040 2.485987 4.706666 4.433759 3.734908 4.832154 0.000000 2.753815 4.561459 2.101806 7.428763 2.928950 2.190295 4.191392 3.708943 1.106772 4.806602 6.251748 3.844377 2.262813 2.582537 3.089139 4.828437 4.679271 3.325937 4.559551 1.769288 0.000000 2.730513 6.211096 4.678716 3.205099 4.168754 2.942922 2.196239 4.770457 3.747890 1.106519 2.107853 4.680894 4.803316 3.854640 2.302442 3.094414 2.574648 4.668673 4.546696 3.366128 4.547669 0.000000 2.731351 5.237207 5.590202 3.215742 3.790563 3.667224 2.181610 3.802644 4.331840 1.105212 2.118909 4.373883 4.622635 4.622375 3.523764 2.496159 3.098165 3.645805 3.321432 3.826884 4.783091 1.776395 0.000000 4.193015 1.023845 6.345416 8.317785 2.822778 5.057457 5.135593 2.116337 5.161090 6.208062 7.335972 3.104622 2.652301 5.134852 6.085831 4.785439 5.817169 2.520584 2.988718 5.508260 4.312882 6.730817 5.894964 0.000000 4.595333 1.022453 7.477158 7.792596 3.380159 5.802645 5.124006 2.122470 6.135555 6.048162 6.947589 3.506223 3.732598 6.033554 6.686295 4.467340 5.902356 2.686104 2.346087 6.288970 5.464345 6.794202 5.609856 1.699186 0.000000 4.225764 6.667780 1.023934 8.310989 4.686982 2.880738 5.368416 5.875241 2.118829 5.953730 7.230063 5.254788 4.001638 2.673887 3.259135 6.240481 5.381937 5.687078 6.640521 3.001799 2.447854 5.367905 6.291328 6.383770 7.646487 0.000000 4.260692 7.331132 1.023813 7.553569 5.180832 2.897164 5.162425 6.260430 2.118651 5.302408 6.504806 5.863042 4.787322 3.185220 2.753543 6.177851 5.214815 5.928220 6.836876 2.441978 2.992913 4.478479 5.645085 7.216621 8.239956 1.699977 0.000000 0.8970276 0.6058918 0.3830282 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4851 NPrTT= 24150 LenC2= 4552 LenP2D= 15442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -494.363166150806 -494.399745451024 -0.036579300218 -494.540351182888 -0.140605731864 -494.507278870380 0.033072312507 -494.596225578977 -0.088946708596 -494.598456547900 -0.002230968923 -494.598473448320 -0.000016900420 -494.598478501244 -0.000005052924 -494.598380121434 0.000098379810 -494.598380253602 -0.000000132168 -494.598380260405 -0.000000006803 -494.598380333541 -0.000000073136 -494.598380358818 -0.000000025277 -494.598380358978 -0.000000000161 -494.598380359020 -0.000000000042 -494.598380359018 0.000000000002 -494.598380359 16 4.929433139867e+02 -2.389244194308e+03 7.824408501367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08123581e+00 -1.13079185e-01 4.84188023e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005517291 -0.002809093 0.006985485 0.012353902 0.008520362 -0.005919604 0.002587651 -0.015972018 0.000001284 -0.067845922 0.018601224 -0.020318535 -0.002601621 0.017934210 0.011816643 0.013285346 0.004751998 0.016579176 -0.006481193 -0.000078328 0.008761124 -0.001739562 0.008034715 -0.003482950 0.007492313 -0.005692099 -0.006516552 -0.017833581 -0.002811652 -0.005116606 0.062448034 -0.015250583 0.022831206 0.000351780 0.003361131 -0.012578519 0.004675219 -0.006780004 0.001726330 0.000392985 -0.002828671 -0.015309576 -0.006738498 -0.002531786 0.002511420 0.002782132 0.005435053 0.001315036 -0.002683100 0.000314125 -0.013271916 -0.006850548 -0.010474831 0.012090923 -0.008444199 -0.001132431 -0.001474650 -0.001263831 0.002615713 0.005112568 0.003009930 0.007766869 -0.000639946 0.003954644 -0.006654595 -0.001402519 0.001599211 0.000295911 0.005540751 0.012571463 -0.003745172 -0.002468874 -0.002557365 0.012248766 -0.002675332 0.005774585 -0.001709667 -0.011616650 -0.002722485 -0.011409148 0.007520282 0.067845922 0.013285243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.622266441877 -494.622370671483 -0.000104229606 -494.622370873797 -0.000000202315 -494.622403811345 -0.000032937547 -494.622403788900 0.000000022445 -494.622403911965 -0.000000123065 -494.622403955736 -0.000000043771 -494.622403981416 -0.000000025680 -494.622403981578 -0.000000000162 -494.622403981591 -0.000000000012 -494.622403981582 0.000000000009 -494.622403982 11 4.920513305570e+02 -2.358699155915e+03 7.679758781345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O 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 -14.012154 -13.998402 -13.976510 -13.976230 -9.947919 -9.943628 -9.942447 -9.925173 -9.922900 -9.922647 -9.922125 -0.850122 -0.834271 -0.801783 -0.797580 -0.723988 -0.671369 -0.640506 -0.584404 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1.348521 1.444288 1.460072 1.527947 22.433094 22.502986 22.532252 22.572265 22.617639 22.639320 22.644991 31.451131 31.460579 31.483628 31.536160 22.047979 22.049470 22.050131 22.050309 15.949941 15.956729 15.958786 15.958272 15.959858 15.959547 15.958117 1.718929 2.206220 1.777447 1.815220 1.516023 1.538124 1.577415 1.551485 1.451264 1.331045 1.226280 1.161012 1.137141 1.074084 1.323433 1.201390 1.250609 1.297505 1.234698 1.314470 1.387060 1.258588 1.246024 1.260316 1.372787 1.197704 1.777456 1.460463 1.429172 1.698668 1.626794 1.707699 1.788992 1.704367 1.339701 1.127543 1.171415 1.161044 1.099181 1.132415 1.220871 1.321100 1.341568 1.145800 1.559403 1.473095 1.368506 1.165510 1.218540 1.393322 1.345363 1.309091 1.475081 1.626569 1.506705 1.419868 1.329473 1.441480 1.518454 1.393855 1.208739 1.368026 1.570572 1.507718 1.410487 1.544893 1.794002 1.602350 1.940749 1.779287 1.996418 2.234481 2.240369 2.051434 1.650511 2.238846 1.845332 1.946439 1.668479 2.105606 2.258279 2.011616 1.947061 2.082874 2.190526 2.080699 1.932431 2.142721 2.005112 2.097705 2.993972 2.604389 3.294092 2.600226 2.986305 3.119139 3.058477 3.140705 3.197373 3.138864 2.985854 2.868796 2.659531 2.794900 2.888775 2.612753 2.620308 2.663760 2.485836 2.664302 2.775042 2.744410 2.745764 3.137955 3.278919 3.670139 3.222205 2.976774 3.014511 3.813439 57.415630 57.406418 57.411035 57.401144 57.381199 57.384354 57.381720 80.073808 80.073312 80.062028 80.071262 4.920513305570D+02 PT1802.300S 2017-05-14T06:45:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.050661 -0.527650 -0.488660 0.007350 -0.331937 -0.357165 -0.336881 -0.462017 -0.487097 -0.472588 -0.178615 0.209024 0.207597 0.181852 0.204249 0.235484 0.204521 0.206377 0.229412 0.238556 0.230140 0.253118 0.268370 0.247244 0.267714 0.254023 0.248241 0.00000 -9.94363 -9.94245 -9.92517 -9.92290 -9.92265 -9.92212 -0.85012 -0.83427 -0.80178 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15929 0.83104 0.81796 0.75032 0.89236 0.90188 1.24146 0.03338 0.03759 0.44477 1.15926 0.83129 0.82803 0.75565 0.94657 0.92875 1.21123 0.17985 0.17215 0.56178 1.15927 0.83126 0.83214 0.73432 1.07280 0.92219 1.09004 0.34886 0.18240 0.37276 1.16044 0.82963 0.95317 0.74614 1.05083 0.83000 0.82903 0.16644 0.22675 0.22790 1.17437 0.81418 0.73684 0.61652 0.87495 0.84360 0.90266 0.16949 0.04025 0.16709 1.17440 0.81416 0.73742 0.62070 0.91006 0.80428 0.90032 0.12960 0.09132 0.17171 1.17436 0.81424 0.73461 0.63924 0.79181 0.94141 0.88902 0.02139 0.21006 0.15347 1.17437 0.81428 0.73443 0.60990 0.87814 0.83888 0.89763 0.17316 0.09518 0.17814 1.17437 0.81427 0.73353 0.60380 0.89894 0.81427 0.90378 0.17956 0.11579 0.16300 1.17427 0.81417 0.73192 0.62908 0.81848 0.94451 0.92272 0.05540 0.18475 0.14689 1.17468 0.81382 0.78818 0.34235 0.93843 0.77642 0.78169 0.11218 0.21736 0.20976 0.51163 0.26332 0.51753 0.28296 0.51233 0.29201 0.51734 0.28918 0.51579 0.25275 0.51254 0.26697 0.51281 0.28127 0.51746 0.27989 0.51404 0.26449 0.51662 0.27637 0.50568 0.24927 0.50283 0.23253 0.50300 0.23411 0.50245 0.21717 0.50291 0.23193 0.50295 0.23086 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 C C C C C C C H H H H H H H H H H H H H H H H -0.110062 -0.574555 -0.546046 -0.020326 -0.339946 -0.353968 -0.369608 -0.394104 -0.401308 -0.422210 -0.154875 0.225048 0.199507 0.195659 0.193480 0.231458 0.220495 0.205915 0.202648 0.221472 0.207004 0.245056 0.264636 0.262897 0.280374 0.265167 0.266193 0.00000 1.60703243e+00 -5.57084575e-02 -3.28967737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0847 -0.1416 -0.0836 4.0880 -94.5423 -62.6622 -68.7985 6.4977 -3.4626 8.4206 -19.2080 12.6721 6.5358 6.4977 -3.4626 8.4206 138.2285 5.1720 -3.5477 -9.8973 24.3783 -10.9000 -9.8971 -3.5609 4.8961 24.7266 -2869.8337 -1257.5138 -199.2946 144.9657 -7.2317 88.5846 112.6211 30.4712 -8.8265 -614.5882 -392.7869 -287.5902 65.7730 -3.7563 -6.3408 0 -494.622404 4.777E-9 3.698E-5 -14.2806496,9.4214275,4.8592221,4.8308729,-2.5743268,6.2604942 C01 [X(C7H16N4)] 1.6070324 -0.0557085 -0.0328968 @ 0.000082291 0.000066871 -0.000004357 -0.000044054 0.000042347 -0.000080782 -0.000104096 0.000040312 -0.000104591 0.000001039 -0.000003991 -0.000028379 -0.000038346 0.000021064 -0.000033494 -0.000028158 -0.000036859 -0.000021574 -0.000052421 -0.000018574 -0.000013567 -0.000035850 -0.000052373 0.000047639 0.000066969 -0.000130043 0.000016072 0.000044537 -0.000008607 -0.000013593 -0.000020789 0.000027517 0.000041545 0.000009780 -0.000017501 -0.000000964 0.000008573 0.000001966 0.000024543 0.000010780 0.000012914 0.000038537 0.000012719 0.000002009 -0.000007344 0.000027123 0.000008441 0.000001915 -0.000010082 0.000010075 0.000000068 -0.000006143 0.000010683 0.000002174 -0.000008636 -0.000017899 -0.000016166 -0.000002538 0.000016158 0.000005849 -0.000003496 -0.000003814 -0.000012587 0.000024980 0.000023168 -0.000004726 -0.000033119 -0.000005161 0.000019017 0.000018908 -0.000023778 -0.000008062 0.000028489 0.000001383 0.000047583 0.000001428 -0.000005996 0.000077024 0.000050112 0.000039689 0.000028216 140.1017 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000047551 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22675.inp" -scrdir="/scratch/" chk=000047551-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 000047551 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000043 0.022607 0.008633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.863167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.0495354575 142 328 142 43 43 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 0 140.1017 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804041 0.000000 3.854600 6.548252 0.000000 4.933195 7.499044 7.759936 0.000000 1.484319 2.478766 4.534879 5.965130 0.000000 1.482114 4.906489 2.552818 5.629505 2.498821 0.000000 1.474772 4.507345 4.980538 3.560447 2.484400 2.490020 0.000000 2.519046 1.474450 5.590935 6.262949 1.546598 3.765819 3.237382 0.000000 2.530527 5.245879 1.472849 6.775615 3.234946 1.556253 3.785305 4.180032 0.000000 2.496531 5.560589 5.338665 2.665893 3.741825 3.232759 1.559483 4.151587 4.205845 0.000000 3.809651 6.576499 6.652097 1.193806 4.923136 4.522309 2.524696 5.262434 5.614226 1.472252 0.000000 2.171896 2.661423 5.255293 6.004684 1.114007 3.084130 2.666845 2.171412 4.090608 4.146589 5.094766 0.000000 2.110844 2.728277 3.989453 6.929746 1.107131 2.513773 3.387138 2.169246 2.847562 4.576855 5.849687 1.780021 0.000000 2.165209 5.070890 2.761446 6.240055 2.692046 1.119210 3.042853 4.173640 2.191253 4.073222 5.218088 2.952397 2.495353 0.000000 2.116742 5.843937 2.816482 5.059122 3.412777 1.108227 2.528687 4.604475 2.172856 2.876682 4.011462 3.886308 3.592628 1.780714 0.000000 2.111770 3.999411 5.902121 3.637704 2.506647 3.396458 1.104433 2.882165 4.621343 2.178021 2.781417 2.450206 3.578140 3.825729 3.601101 0.000000 2.164244 5.231748 5.130925 3.571003 3.080422 2.665577 1.115080 4.107882 4.165679 2.193508 2.737313 2.956941 3.855338 2.894521 2.480419 1.781055 0.000000 2.716777 2.190296 5.262072 6.509598 2.167217 3.799704 3.620959 1.114865 3.835878 4.198615 5.438803 3.082812 2.507677 4.411337 4.612324 3.488761 4.602517 0.000000 2.771644 2.097464 6.286529 5.514243 2.176956 4.209101 2.963407 1.106989 4.839573 3.726471 4.617569 2.524475 3.082828 4.697280 4.854650 2.318655 3.889314 1.782691 0.000000 2.775193 5.509217 2.110508 6.494749 3.670250 2.177161 3.872679 4.300695 1.105412 3.897752 5.321333 4.641108 3.492371 3.096040 2.485986 4.706666 4.433759 3.734909 4.832155 0.000000 2.753814 4.561459 2.101805 7.428764 2.928950 2.190295 4.191392 3.708943 1.106771 4.806602 6.251748 3.844377 2.262813 2.582537 3.089137 4.828436 4.679271 3.325937 4.559551 1.769288 0.000000 2.730514 6.211096 4.678717 3.205100 4.168755 2.942922 2.196240 4.770457 3.747891 1.106518 2.107853 4.680894 4.803316 3.854640 2.302442 3.094414 2.574647 4.668674 4.546696 3.366128 4.547669 0.000000 2.731351 5.237207 5.590203 3.215743 3.790564 3.667224 2.181611 3.802645 4.331840 1.105212 2.118909 4.373882 4.622635 4.622375 3.523764 2.496159 3.098165 3.645806 3.321433 3.826883 4.783091 1.776395 0.000000 4.193015 1.023846 6.345416 8.317786 2.822778 5.057457 5.135593 2.116338 5.161089 6.208063 7.335972 3.104623 2.652301 5.134852 6.085830 4.785439 5.817170 2.520584 2.988719 5.508261 4.312882 6.730817 5.894965 0.000000 4.595333 1.022454 7.477157 7.792596 3.380158 5.802645 5.124005 2.122470 6.135555 6.048162 6.947589 3.506223 3.732598 6.033554 6.686295 4.467339 5.902357 2.686104 2.346087 6.288971 5.464345 6.794202 5.609857 1.699187 0.000000 4.225763 6.667779 1.023933 8.310989 4.686982 2.880737 5.368415 5.875241 2.118828 5.953730 7.230063 5.254788 4.001638 2.673887 3.259134 6.240480 5.381936 5.687078 6.640520 3.001799 2.447853 5.367905 6.291328 6.383769 7.646487 0.000000 4.260692 7.331131 1.023813 7.553570 5.180833 2.897164 5.162425 6.260430 2.118651 5.302408 6.504806 5.863041 4.787322 3.185220 2.753543 6.177851 5.214815 5.928221 6.836876 2.441978 2.992913 4.478480 5.645085 7.216621 8.239956 1.699977 0.000000 C7H16N4 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 0 140.1017 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:2.2,8.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2s5;s3s6;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8970277 0.6058917 0.3830281 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= 4851 NPrTT= 24150 LenC2= 4552 LenP2D= 15442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -494.399488273130 -494.427054534929 -0.027566261799 -494.548054735432 -0.121000200503 -494.013925979099 0.534128756333 -494.559476365967 -0.545550386868 -494.622059798462 -0.062583432495 -494.622289293678 -0.000229495216 -494.622378807112 -0.000089513434 -494.622396186133 -0.000017379020 -494.622425465809 -0.000029279676 -494.622425521853 -0.000000056044 -494.622425519169 0.000000002684 -494.622425600340 -0.000000081171 -494.622425611054 -0.000000010714 -494.622425611163 -0.000000000109 -494.622425611166 -0.000000000003 -494.622425611 16 4.920512481157e+02 -2.358699024753e+03 7.679758155683e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 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= 5.07D-15 1.19D-09 XBig12= 1.33D+02 4.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 1.26D+02 3.80D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 5.07D-01 9.49D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.12D-04 1.03D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.34D-08 4.23D-05. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.26D-12 1.86D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 2.33D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.316 1.311 103.862 0.486 -0.083 78.402 198.149 5.591 147.798 6.512 1.958 127.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.200S 2017-05-14T06:49:12.000+02:00 -14.01215 -13.99841 -13.97652 -13.97623 -9.94792 -9.94363 -9.94244 -9.92518 -9.92290 -9.92265 -9.92212 -0.85012 -0.83427 -0.80179 -0.79758 -0.72399 -0.67137 -0.64051 -0.58440 -0.55851 -0.52093 -0.47274 -0.45693 -0.45473 -0.44258 -0.43262 -0.41600 -0.39808 -0.38778 -0.37500 -0.36384 -0.35801 -0.33717 -0.33365 -0.33064 -0.30331 -0.30190 -0.29794 -0.28687 -0.28523 -0.18532 -0.17884 -0.16755 -0.01323 -0.00823 0.05089 0.05376 0.06876 0.07365 0.09120 0.09652 0.10702 0.11661 0.12588 0.12990 0.13202 0.14460 0.14776 0.15420 0.17028 0.17158 0.17551 0.18523 0.19757 0.19935 0.20557 0.20868 0.22046 0.22866 0.23487 0.23918 0.27608 0.27763 0.28937 0.30421 0.31841 0.32228 0.33317 0.35251 0.35908 0.36449 0.39081 0.40304 0.41405 0.41829 0.43640 0.43932 0.44657 0.46717 0.47569 0.48523 0.50943 0.51262 0.53489 0.57779 0.60396 0.62273 0.63426 0.66050 0.67976 0.69851 0.78702 0.84321 0.84911 0.85600 0.88843 0.89504 0.90560 0.93279 0.94197 0.94773 0.95637 0.96457 0.99596 0.99927 1.03376 1.05829 1.07803 1.08822 1.09794 1.12580 1.16867 1.18168 1.20248 1.25174 1.28694 1.30441 1.34853 1.44429 1.46007 1.52794 22.43310 22.50299 22.53225 22.57227 22.61764 22.63932 22.64499 31.45113 31.46057 31.48363 31.53616 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 C C C C C C C H H H H H H H H H H H H H H H H -0.110102 -0.574535 -0.546052 -0.020327 -0.339940 -0.354148 -0.369488 -0.394114 -0.401238 -0.422303 -0.154871 0.225057 0.199508 0.195699 0.193532 0.231439 0.220486 0.205917 0.202648 0.221462 0.207003 0.245070 0.264653 0.262894 0.280374 0.265172 0.266205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.110102 -0.031267 -0.014675 -0.020327 0.084625 0.035083 0.082436 0.014451 0.027227 0.087420 -0.154871 0.00000 -1.60816568e+00 -8.31628860e-03 -2.64911738e-02 1.24315698e+02 1.31063076e+00 1.03861565e+02 4.86163184e-01 -8.30481465e-02 7.84021616e+01 -9.1493 -0.0008 -0.0005 -0.0001 3.8430 5.2860 41.8691 48.3114 54.9700 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 41.8549 48.2732 54.9654 66.7376 78.7359 92.3496 145.3909 183.3052 203.4742 221.4204 261.7733 271.5299 328.6827 335.8524 366.2534 383.6303 443.6916 513.4387 540.0818 559.9805 578.6773 757.5298 767.0410 784.6757 845.2517 934.0377 943.5149 961.4145 1005.8939 1016.7378 1040.2964 1051.8660 1079.8446 1093.2333 1107.7996 1111.0006 1165.5685 1229.7270 1235.7896 1252.2304 1274.5378 1283.4476 1287.7031 1297.5375 1313.7250 1329.5287 1347.7298 1362.7797 1370.1819 1385.6688 1443.4517 1456.2108 1470.3660 1473.6359 1479.6525 1488.2335 1643.4301 1643.6178 2194.6011 2863.2655 2904.8030 2906.2310 2924.9172 2993.5296 3003.2963 3004.7788 3012.1920 3035.9476 3046.6164 3059.3371 3069.2630 3467.2420 3475.3865 3594.1263 3602.6832 5.4937 3.9062 3.6151 2.3537 1.8565 1.9706 4.8217 1.6837 1.4738 2.5736 2.0092 1.3681 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