Gaussian 09 GINC-KIMIK2063 CBGUSER 000181620 EM64L-G09RevD.01 19-Sep-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 184.10459999999995 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24425.inp" -scrdir="/scratch/" chk=000181620.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 000181620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 6 11 7 14 20 14 6 7 9 10 8 11 14 12 15 13 16 17 13 18 19 1.4078 1.361 1.2078 1.366 0.9998 1.2144 1.3978 1.4892 1.4081 1.4009 1.4855 1.3562 1.4709 1.3927 1.0954 1.3935 1.0879 1.096 1.4061 1.09 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 6 6 7 1 1 5 2 2 5 7 7 11 5 5 12 6 6 13 1 1 8 9 9 13 10 10 12 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 20 7 9 9 5 10 10 5 8 8 11 14 14 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 4 8 8 117.6677 111.943 121.3054 117.618 121.0747 121.8456 114.5745 123.5799 122.6392 124.7052 112.6218 121.516 120.3158 118.1542 120.1533 118.647 121.1996 117.3473 120.5686 122.0841 124.8833 108.0834 127.0331 120.5725 119.9067 119.5208 120.7289 119.6196 119.6515 120.3331 112.3987 127.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 20 20 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 7 7 14 14 7 7 11 11 5 5 15 15 6 6 16 16 9 9 18 18 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 11 11 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 10 8 17 4 8 1 10 1 10 2 8 2 8 12 15 12 15 13 16 13 16 11 14 11 14 1 17 1 17 3 4 3 4 13 18 13 18 12 19 12 19 10 19 10 19 -1.8129 178.2653 0.7016 -179.1346 -4.2944 177.755 -0.4848 179.4298 -179.9993 -0.0847 -174.4842 3.4916 5.0136 -177.0107 -0.0258 179.9179 -179.5415 0.4022 -179.9732 0.0432 0.1066 -179.8771 173.3446 -5.2666 -4.5819 176.8068 2.7195 -177.4757 -178.6402 1.1646 -30.2053 152.0163 151.1374 -26.641 0.1097 -179.9683 -179.8325 0.0895 -0.0187 179.9926 179.9647 -0.024 -0.0871 179.9015 179.9905 -0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4306 LenP2D= 15232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.01045 0.01500 0.01671 0.01889 0.01986 0.02054 0.02069 0.02094 0.02104 0.02111 0.02126 0.02136 0.02245 0.02585 0.04443 0.05824 0.13431 0.15515 0.16002 0.16006 0.16033 0.16708 0.19144 0.21999 0.22827 0.23271 0.24612 0.24800 0.25058 0.25656 0.26814 0.27663 0.29729 0.34082 0.34192 0.34603 0.34804 0.34936 0.35165 0.37148 0.40208 0.41366 0.41600 0.44232 0.45085 0.46077 0.46654 0.47266 0.48326 0.51579 0.52472 0.81530 0.96966 RFO step: Lambda=-1.62839007D-08. 1 2 3 0.00114457 0.00000126 0.00000000 0.00000102 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68310 2.59165 2.39384 2.62145 1.88460 2.38219 2.67612 2.83334 2.68290 2.66135 2.81253 2.61360 2.81945 2.65623 2.06898 2.66081 2.06659 2.06518 2.68673 2.06846 2.06906 2.06376 1.88895 2.12652 2.05398 2.10268 2.10628 2.03177 2.14514 2.11151 2.18939 1.98221 2.09943 2.19534 1.98837 2.10470 2.04870 2.12978 2.06287 2.08864 2.13168 2.18785 1.96027 2.13506 2.09797 2.09521 2.09001 2.10172 2.08617 2.09530 2.12682 1.99132 2.16487 -0.01025 3.13346 0.00207 -3.14023 -0.01586 -3.13787 -0.00156 3.13777 -3.13906 0.00027 -3.10966 0.01954 0.02772 -3.12626 -0.00137 3.13903 -3.13892 0.00148 3.14021 -0.00139 0.00080 -3.14080 3.10146 -0.02926 -0.02710 3.12537 0.01788 -3.12294 -3.13337 0.00900 -0.17356 2.98811 2.97831 -0.14321 0.00140 -3.14097 -3.13895 0.00187 -0.00078 3.14124 3.14081 -0.00035 -0.00029 3.14087 -3.14111 0.00005 -0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 -0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00013 -0.00013 0.00003 -0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00007 0.00009 -0.00001 0.00024 0.00020 -0.00010 -0.00008 0.00034 0.00004 0.00008 0.00012 -0.00004 0.00001 -0.00068 -0.00050 -0.00056 -0.00038 0.00002 0.00006 -0.00009 -0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00082 0.00053 0.00063 0.00034 -0.00036 -0.00039 -0.00011 -0.00013 0.00288 0.00258 0.00261 0.00231 -0.00003 -0.00001 -0.00007 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00006 0.00003 -0.00004 -0.00005 -0.00002 -0.00012 -0.00001 0.00002 -0.00001 0.00002 -0.00006 -0.00005 -0.00007 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00008 0.00012 0.00007 0.00011 -0.00003 -0.00002 -0.00007 -0.00005 0.00032 0.00022 0.00036 0.00026 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00009 0.00008 0.00006 0.00004 0.00001 -0.00007 0.00002 -0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00010 -0.00005 0.00000 0.00005 0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00007 0.00000 0.00008 -0.00007 0.00002 -0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00007 -0.00009 0.00015 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00030 0.00023 -0.00014 -0.00013 0.00032 -0.00008 0.00007 0.00014 -0.00004 0.00003 -0.00074 -0.00054 -0.00062 -0.00043 0.00002 0.00006 -0.00009 -0.00004 0.00003 0.00003 -0.00004 -0.00004 0.00090 0.00065 0.00069 0.00045 -0.00039 -0.00040 -0.00017 -0.00019 0.00320 0.00280 0.00297 0.00256 -0.00006 -0.00003 -0.00011 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00005 0.00003 0.00002 0.00000 2.68301 2.59172 2.39390 2.62148 1.88461 2.38212 2.67614 2.83325 2.68291 2.66137 2.81251 2.61359 2.81948 2.65621 2.06898 2.66079 2.06659 2.06517 2.68673 2.06846 2.06906 2.06380 1.88885 2.12647 2.05398 2.10273 2.10631 2.03178 2.14510 2.11149 2.18934 1.98228 2.09943 2.19542 1.98829 2.10471 2.04865 2.12982 2.06289 2.08863 2.13166 2.18779 1.96019 2.13521 2.09796 2.09522 2.09001 2.10173 2.08616 2.09530 2.12680 1.99137 2.16484 -0.00996 3.13369 0.00193 -3.14036 -0.01554 -3.13795 -0.00149 3.13791 -3.13910 0.00030 -3.11040 0.01900 0.02710 -3.12669 -0.00135 3.13910 -3.13901 0.00143 3.14024 -0.00135 0.00076 -3.14084 3.10236 -0.02861 -0.02640 3.12582 0.01748 -3.12335 -3.13354 0.00881 -0.17035 2.99090 2.98128 -0.14065 0.00134 -3.14099 -3.13906 0.00180 -0.00079 3.14125 3.14081 -0.00033 -0.00024 3.14090 -3.14110 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.005833 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403824e-08 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 1 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 6 11 7 14 20 14 6 7 9 10 8 11 14 12 15 13 16 17 13 18 19 1.4198 1.3714 1.2668 1.3872 0.9973 1.2606 1.4161 1.4993 1.4197 1.4083 1.4883 1.3831 1.492 1.4056 1.0949 1.408 1.0936 1.0928 1.4218 1.0946 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 6 6 7 1 1 5 2 2 5 7 7 11 5 5 12 6 6 13 1 1 8 9 9 13 10 10 12 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 20 7 9 9 5 10 10 5 8 8 11 14 14 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 4 8 8 118.2447 108.2288 121.8409 117.6843 120.4744 120.6808 116.4119 122.9072 120.9806 125.4428 113.5723 120.2884 125.7839 113.925 120.5903 117.3821 122.0276 118.1937 119.6701 122.1363 125.3549 112.3154 122.3297 120.2046 120.0468 119.7486 120.4199 119.5285 120.0516 121.8576 114.0945 124.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 20 20 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 7 7 14 14 7 7 11 11 5 5 15 15 6 6 16 16 9 9 18 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 11 11 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 10 8 17 4 8 1 10 1 10 2 8 2 8 12 15 12 15 13 16 13 16 11 14 11 14 1 17 1 17 3 4 3 4 13 18 13 18 12 19 12 19 10 19 10 -0.5875 179.5343 0.1186 -179.9219 -0.9088 -179.7867 -0.0893 179.7807 -179.8546 0.0155 -178.1704 1.1196 1.5884 -179.1216 -0.0785 179.8533 -179.8471 0.0847 179.9209 -0.0794 0.0456 -179.9546 177.7003 -1.6765 -1.5525 179.0707 1.0243 -178.9314 -179.5287 0.5156 -9.9441 171.2061 170.6446 -8.2053 0.08 -179.9641 -179.8486 0.1074 -0.0449 179.9798 179.9553 -0.02 -0.0165 179.9587 -179.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.120723 0.000000 4.718095 2.677673 0.000000 4.250575 4.068826 2.239670 0.000000 2.452066 2.369991 4.252108 4.863840 0.000000 1.407832 3.619198 4.980306 5.061676 1.397839 0.000000 2.915483 1.207808 2.820382 3.674804 1.489230 2.516956 0.000000 2.408921 2.389241 2.358116 2.408309 2.475133 2.793624 1.485475 0.000000 3.711329 2.875286 5.231360 6.144456 1.408062 2.400302 2.522920 3.795648 0.000000 2.363251 4.830166 6.363524 6.410229 2.466315 1.400909 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184.10459999999995 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.198060 0.000000 4.848331 2.786099 0.000000 4.136329 4.349808 2.315048 0.000000 2.464410 2.409987 4.412693 4.927381 0.000000 1.419837 3.693224 5.158874 5.046713 1.416140 0.000000 2.932085 1.266765 2.937001 3.801792 1.499338 2.548290 0.000000 2.447202 2.450797 2.416664 2.433242 2.499582 2.846303 1.488325 0.000000 3.739411 2.874896 5.402767 6.248190 1.419732 2.426784 2.534318 3.823309 0.000000 2.403795 4.889330 6.559987 6.388163 2.481097 1.408323 3.855713 4.251948 2.841845 0.000000 1.371441 3.671985 3.636118 2.772091 2.791492 2.395786 2.490847 1.383057 4.209756 3.655526 0.000000 4.212537 4.279440 6.743674 7.374348 2.454080 2.793330 3.826828 4.951832 1.405619 2.455852 5.033824 0.000000 3.692014 5.111628 7.238216 7.433310 2.843393 2.416542 4.342727 5.122692 2.451112 1.408039 4.811260 1.421756 0.000000 3.728216 3.100626 1.387209 1.260602 3.929775 4.326306 2.652925 1.491990 5.165681 5.725769 2.410923 6.378728 6.612779 0.000000 4.613552 2.524753 5.272767 6.499335 2.155031 3.408620 2.702691 4.163519 1.094856 3.936305 4.843584 2.192435 3.456965 5.318583 0.000000 2.601167 5.835734 7.232666 6.736888 3.459617 2.168885 4.716949 4.844216 3.935078 1.093592 3.968791 3.460284 2.194695 6.252465 5.029247 0.000000 2.052643 4.607421 3.975879 2.438405 3.880406 3.340509 3.502257 2.173428 5.296477 4.456364 1.092844 6.066645 5.717887 2.609999 5.933625 4.551490 0.000000 5.306971 4.944767 7.562383 8.367290 3.445179 3.887899 4.704157 5.936577 2.171318 3.443245 6.106604 1.094584 2.182634 7.321293 2.534391 4.364394 7.149983 0.000000 4.569467 6.184952 8.329846 8.457211 3.938282 3.411923 5.437615 6.186100 3.441493 2.168182 5.779296 2.186161 1.094899 7.677954 4.364924 2.529527 6.620850 2.513188 0.000000 5.638812 3.739857 0.997289 2.367807 5.395064 6.076485 3.926445 3.265067 6.398859 7.483163 4.347288 7.739542 8.210927 1.945368 6.246974 8.104101 4.482934 8.557697 9.300204 0.000000 1.6436145 0.4617950 0.3610718 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4292 LenP2D= 15141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -684.428198367527 -683.849338570235 0.578859797292 -684.338235955056 -0.488897384821 -684.581510186747 -0.243274231691 -684.678490170401 -0.096979983654 -684.703453332525 -0.024963162124 -684.707503633272 -0.004050300748 -684.708191975923 -0.000688342651 -684.708228424431 -0.000036448508 -684.708240728540 -0.000012304109 -684.708241763873 -0.000001035333 -684.708151203015 0.000090560858 -684.708151355333 -0.000000152319 -684.708151313713 0.000000041621 -684.708151413784 -0.000000100072 -684.708151424083 -0.000000010299 -684.708151424340 -0.000000000257 -684.708151424395 -0.000000000054 -684.708151424424 -0.000000000029 -684.708151424 19 6.824139839124e+02 -3.262482888402e+03 1.065084559541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38311680e+00 5.65202841e-01 3.58140910e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.006820589 0.001869241 -0.000320090 0.020536506 -0.081231257 -0.012462472 0.003045792 -0.026125575 0.013434893 0.040883688 0.050447536 -0.023721757 0.003195935 -0.005002966 0.000204819 -0.004567032 0.014884434 0.001057623 -0.023652815 0.071995062 0.009602774 0.002541820 -0.014661224 0.000306061 0.002023142 -0.010012076 -0.000635549 -0.000745826 0.001318501 -0.000090826 0.005062148 0.024739560 0.000524015 -0.006962111 -0.009171068 -0.000302984 -0.012504121 0.004663731 0.000433573 -0.021265484 -0.025017224 0.013428929 0.001502338 0.000869159 -0.000146399 0.000607741 0.003566424 0.000195739 0.006554891 -0.006417527 -0.000125748 -0.002337269 -0.002249451 -0.000037551 -0.002135896 0.000766501 0.000086407 -0.004962857 0.004768218 -0.001431457 0.081231257 0.019014131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.721012121032 -684.721040159592 -0.000028038560 -684.721039843176 0.000000316416 -684.721040325859 -0.000000482684 -684.721040408241 -0.000000082382 -684.721040415402 -0.000000007161 -684.721040415612 -0.000000000209 -684.721040415650 -0.000000000038 -684.721040415663 -0.000000000013 -684.721040416 9 6.816299182234e+02 -3.238502846425e+03 1.053562120612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868703 -18.814780 -18.769107 -18.752470 -10.049709 -10.012585 -10.006076 -10.003764 -9.953823 -9.946608 -9.942245 -9.941243 -9.934733 -9.933954 -1.054489 -1.024296 -0.950046 -0.939775 -0.814799 -0.769462 -0.725846 -0.713863 -0.641692 -0.616342 -0.586479 -0.563910 -0.528235 -0.494610 -0.485384 -0.453047 -0.439770 -0.436081 -0.424293 -0.413818 -0.407298 -0.402235 -0.372155 -0.363889 -0.361746 -0.350495 -0.341614 -0.340115 -0.322704 -0.282248 -0.268366 -0.255812 -0.242047 -0.236121 -0.207666 -0.112727 -0.098136 -0.060041 -0.035842 0.028000 0.038346 0.042008 0.091323 0.100691 0.102582 0.114113 0.119214 0.139243 0.142630 0.153428 0.169906 0.185643 0.194348 0.218607 0.221986 0.224585 0.238146 0.248382 0.257331 0.263045 0.271952 0.294085 0.299241 0.300215 0.309974 0.322369 0.330855 0.338660 0.345996 0.347927 0.358827 0.364744 0.384109 0.385506 0.400247 0.407272 0.419790 0.422856 0.439820 0.465609 0.467219 0.473235 0.492697 0.511736 0.531311 0.562202 0.584065 0.595642 0.605296 0.613236 0.636327 0.650700 0.679400 0.682891 0.707016 0.728257 0.741435 0.774044 0.811771 0.830245 0.831185 0.853567 0.861718 0.874660 0.904685 0.916054 0.928320 0.963030 0.979270 1.022113 1.060797 1.078995 1.095180 1.126608 1.153486 1.178241 1.189641 1.269587 1.300959 1.444684 1.586092 1.668105 1.698912 1.754606 22.222648 22.422229 22.484128 22.514344 22.545488 22.582533 22.638492 22.651650 22.679346 22.748603 41.457797 41.484081 41.539728 41.554684 29.114707 29.115547 29.117301 29.116998 15.956908 15.954704 15.954507 15.955247 15.952778 15.952071 15.955889 15.954388 15.955441 15.954555 2.581554 2.503337 2.612351 2.834590 1.580741 1.796363 1.732677 1.676473 1.820887 1.583207 1.880132 1.619053 1.597151 1.466435 1.704592 1.503769 1.471206 1.729931 1.479443 1.538741 1.897653 1.652500 2.458598 1.508295 1.730628 1.602689 1.281401 2.211159 1.959003 2.103138 1.644190 1.317935 2.424731 1.874508 2.424857 1.890821 1.806140 1.645679 1.957967 2.248048 2.008100 1.717802 1.601682 1.635112 2.071437 1.189964 1.356226 1.543226 2.451693 2.178590 1.843611 1.490621 1.699877 1.203733 1.222346 1.408199 1.635472 1.719224 1.270144 1.819448 1.871744 1.327488 1.423583 1.738344 1.765009 1.993676 1.390624 2.174026 1.677526 2.015964 1.475336 1.971613 1.953652 1.512985 2.321970 2.124304 2.003457 1.702710 2.513463 2.032374 2.104508 1.721880 1.544617 2.427552 3.226724 2.248017 2.533720 3.314579 2.412338 2.243205 2.342175 2.638817 2.611457 2.482843 2.298458 2.792355 2.705504 2.601742 2.714293 2.620482 2.611810 2.723909 2.554706 2.715315 2.901729 2.749043 2.909109 2.821161 2.857838 2.944457 2.909078 2.907457 3.001710 2.686053 2.867494 3.008928 2.710953 2.768787 2.865648 2.921289 4.880937 5.235733 5.223254 5.274148 57.411934 57.407718 57.401236 57.406009 57.404756 57.404760 57.398893 57.397942 57.383673 57.382444 105.852433 105.844897 105.841520 105.843618 6.816299182234D+02 PT1338.600S 2017-09-19T09:10:01.000+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 O O O O C C C C C C C C C C H H H H H H -0.214964 -0.156523 -0.391765 -0.225279 0.189290 0.203979 0.088028 0.098002 -0.353379 -0.347266 -0.255297 -0.241186 -0.199292 0.093929 0.281173 0.270327 0.288197 0.242262 0.242687 0.387077 0.00000 -10.01259 -10.00608 -10.00376 -9.95382 -9.94661 -9.94225 -9.94124 -9.93473 -9.93395 -1.05449 -1.02430 -0.95005 -0.93977 -0.81480 -0.76946 -0.72585 -0.71386 -0.64169 -0.61634 -0.58648 -0.56391 -0.52824 -0.49461 -0.48538 -0.45305 -0.43977 -0.43608 -0.42429 -0.41382 -0.40730 -0.40223 -0.37215 -0.36389 -0.36175 -0.35050 -0.34161 -0.34011 -0.32270 -0.28225 -0.26837 -0.25581 -0.24205 -0.23612 -0.20767 -0.11273 -0.09814 -0.06004 -0.03584 0.02800 0.03835 0.04201 0.09132 0.10069 0.10258 0.11411 0.11921 0.13924 0.14263 0.15343 0.16991 0.18564 0.19435 0.21861 0.22199 0.22459 0.23815 0.24838 0.25733 0.26305 0.27195 0.29408 0.29924 0.30022 0.30997 0.32237 0.33085 0.33866 0.34600 0.34793 0.35883 0.36474 0.38411 0.38551 0.40025 0.40727 0.41979 0.42286 0.43982 0.46561 0.46722 0.47323 0.49270 0.51174 0.53131 0.56220 0.58406 0.59564 0.60530 0.61324 0.63633 0.65070 0.67940 0.68289 0.70702 0.72826 0.74143 0.77404 0.81177 0.83024 0.83118 0.85357 0.86172 0.87466 0.90468 0.91605 0.92832 0.96303 0.97927 1.02211 1.06080 1.07900 1.09518 1.12661 1.15349 1.17824 1.18964 1.26959 1.30096 1.44468 1.58609 1.66811 1.69891 1.75461 22.22265 22.42223 22.48413 22.51434 22.54549 22.58253 22.63849 22.65165 22.67935 22.74860 41.45780 41.48408 41.53973 41.55468 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86870 -18.81478 -18.76911 -18.75247 -10.04971 -10.01259 -10.00608 -10.00376 -9.95382 -9.94661 -9.94225 -9.94124 -9.93473 -9.93395 -1.05449 -1.02430 -0.95005 -0.93977 -0.81480 -0.76946 -0.72585 -0.71386 -0.64169 -0.61634 -0.58648 -0.56391 -0.52824 -0.49461 -0.48538 -0.45305 -0.43977 -0.43608 -0.42429 -0.41382 -0.40730 -0.40223 -0.37215 -0.36389 -0.36175 -0.35050 -0.34161 -0.34011 -0.32270 -0.28225 -0.26837 -0.25581 -0.24205 -0.23612 -0.20767 -0.11273 -0.09814 -0.06004 -0.03584 0.02800 0.03835 0.04201 0.09132 0.10069 0.10258 0.11411 0.11921 0.13924 0.14263 0.15343 0.16991 0.18564 0.19435 0.21861 0.22199 0.22459 0.23815 0.24838 0.25733 0.26305 0.27195 0.29408 0.29924 0.30022 0.30997 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13232 0.85932 0.95171 0.89472 1.01047 1.20087 1.23105 0.13955 0.35358 0.44556 1.13255 0.85912 0.97874 0.86607 1.33358 1.05591 0.97059 0.43196 0.22084 0.34933 1.13240 0.85929 0.96033 0.89277 1.06398 1.11935 1.25358 0.26479 0.33331 0.49883 1.13254 0.85917 0.97461 0.85913 1.19677 1.14080 1.03686 0.34837 0.33131 0.38557 1.17431 0.81383 0.75193 0.45233 0.92489 0.90202 0.79725 -0.07866 -0.17706 0.25063 1.17443 0.81378 0.77282 0.35502 0.85701 0.84831 0.83224 -0.06278 0.00814 0.20183 1.17452 0.81376 0.78090 0.33321 0.91366 0.87032 0.71983 0.05413 0.07345 0.17278 1.17428 0.81396 0.74627 0.46594 0.88792 0.90857 0.83401 -0.05223 -0.16345 0.27337 1.17440 0.81401 0.75612 0.56926 0.91571 0.96108 0.72974 0.03462 0.18426 0.20975 1.17434 0.81409 0.75197 0.54085 0.90055 0.95468 0.77492 0.03976 0.14508 0.23591 1.17451 0.81388 0.77836 0.53000 0.77790 1.00050 0.74415 0.11760 0.12795 0.17799 1.17441 0.81414 0.75511 0.54013 0.93400 0.92184 0.75135 0.07899 0.02915 0.23952 1.17444 0.81414 0.75899 0.53899 0.94414 0.91347 0.73772 0.12501 -0.03992 0.23511 1.17461 0.81387 0.80381 0.24540 0.91305 0.80002 0.73490 0.15388 0.07810 0.17094 0.50787 0.20624 0.50953 0.22430 0.50410 0.19352 0.51419 0.24484 0.51416 0.24387 0.47260 0.14243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C H H H H H H -0.219164 -0.198709 -0.378629 -0.265129 0.188519 0.199195 0.093439 0.111379 -0.348955 -0.332163 -0.242843 -0.238630 -0.202077 0.111415 0.285893 0.266175 0.302380 0.240965 0.241967 0.384974 0.00000 -1.41543321e+00 6.52568898e-01 1.14607846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5977 1.6587 0.2913 3.9723 -65.4675 -82.8338 -81.0186 -3.0167 1.4573 0.2853 10.9725 -6.3939 -4.5786 -3.0167 1.4573 0.2853 -27.9155 21.2646 -6.0065 -21.7379 -38.5587 3.9194 12.3036 1.2000 -1.2650 -0.3897 -2335.6422 -807.2044 -85.1623 -225.0241 10.8543 33.5041 -3.5443 -25.7824 -4.4891 -558.8801 -502.7118 -153.2000 -1.5817 -5.3425 -1.7955 0 -684.7210404 6.31E-9 2.142E-5 8.1577616,-4.7536917,-3.4040699,-2.2428119,1.0834612,0.2120837 C01 [X(C10H6O4)] -1.4154332 0.6525689 0.1146078 @ -0.000022854 -0.000021267 0.000000137 0.000020916 -0.000057870 0.000001246 -0.000002235 0.000003183 -0.000001626 -0.000039729 -0.000037232 0.000001828 0.000020677 -0.000038537 -0.000001761 0.000022024 0.000019548 -0.000003093 -0.000037620 0.000098447 0.000009154 -0.000009953 -0.000006939 -0.000006010 -0.000016337 0.000005840 -0.000000198 -0.000006021 0.000003103 -0.000002376 0.000041321 -0.000008104 -0.000002121 0.000005857 -0.000001758 -0.000000360 0.000001309 -0.000002122 0.000000451 0.000038901 0.000037516 0.000007078 0.000004896 -0.000000720 0.000003545 -0.000003703 -0.000004490 -0.000003591 -0.000014239 0.000010973 -0.000002069 0.000001450 -0.000001160 0.000000109 -0.000000095 -0.000002934 -0.000002225 -0.000004564 0.000004523 0.000001881 184.10459999999995 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000181620 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5626.inp" -scrdir="/scratch/" chk=000181620-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 000181620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000022 0.016363 0.004135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103246e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.5897560182 152 360 152 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.198060 0.000000 4.848330 2.786099 0.000000 4.136328 4.349808 2.315048 0.000000 2.464409 2.409987 4.412693 4.927380 0.000000 1.419837 3.693224 5.158874 5.046712 1.416140 0.000000 2.932084 1.266765 2.937001 3.801792 1.499338 2.548290 0.000000 2.447201 2.450798 2.416663 2.433242 2.499582 2.846303 1.488325 0.000000 3.739411 2.874896 5.402766 6.248190 1.419732 2.426784 2.534318 3.823309 0.000000 2.403796 4.889331 6.559987 6.388164 2.481098 1.408324 3.855714 4.251949 2.841845 0.000000 1.371440 3.671985 3.636118 2.772091 2.791492 2.395786 2.490847 1.383057 4.209756 3.655526 0.000000 4.212537 4.279440 6.743674 7.374348 2.454080 2.793330 3.826828 4.951833 1.405619 2.455852 5.033825 0.000000 3.692015 5.111628 7.238216 7.433310 2.843393 2.416542 4.342727 5.122692 2.451111 1.408040 4.811261 1.421755 0.000000 3.728215 3.100626 1.387209 1.260602 3.929775 4.326306 2.652925 1.491990 5.165682 5.725769 2.410924 6.378729 6.612780 0.000000 4.613552 2.524753 5.272767 6.499335 2.155031 3.408620 2.702690 4.163520 1.094857 3.936305 4.843584 2.192435 3.456965 5.318583 0.000000 2.601167 5.835735 7.232666 6.736888 3.459617 2.168886 4.716949 4.844217 3.935078 1.093592 3.968792 3.460284 2.194696 6.252465 5.029247 0.000000 2.052643 4.607421 3.975878 2.438405 3.880406 3.340509 3.502256 2.173428 5.296477 4.456364 1.092844 6.066645 5.717888 2.609998 5.933625 4.551491 0.000000 5.306971 4.944767 7.562382 8.367290 3.445179 3.887899 4.704157 5.936577 2.171318 3.443245 6.106604 1.094584 2.182634 7.321293 2.534391 4.364394 7.149983 0.000000 4.569467 6.184953 8.329846 8.457212 3.938283 3.411923 5.437615 6.186101 3.441493 2.168182 5.779297 2.186161 1.094899 7.677955 4.364924 2.529527 6.620851 2.513188 0.000000 5.638812 3.739857 0.997290 2.367807 5.395064 6.076485 3.926445 3.265067 6.398859 7.483164 4.347288 7.739542 8.210928 1.945368 6.246974 8.104102 4.482934 8.557697 9.300205 0.000000 C10H6O4 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 0 184.10459999999995 AuxInfo=1/0/N:12,13,9,10,11,5,8,6,7,14,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:20OO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;s7;s5;s6;s1s8;s9;s10s12;s3s4s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.6436146 0.4617950 0.3610718 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= 4656 NPrTT= 24622 LenC2= 4292 LenP2D= 15141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -684.434487075546 -683.741304510884 0.693182564662 -684.295325432429 -0.554020921545 -684.537662720090 -0.242337287661 -684.686393483204 -0.148730763113 -684.714433254122 -0.028039770919 -684.719968612766 -0.005535358644 -684.721001847454 -0.001033234688 -684.721068991517 -0.000067144062 -684.721097157399 -0.000028165882 -684.721099156374 -0.000001998975 -684.721040945916 0.000058210459 -684.721041045676 -0.000000099760 -684.721041028412 0.000000017264 -684.721041164030 -0.000000135617 -684.721041183477 -0.000000019447 -684.721041184583 -0.000000001107 -684.721041184695 -0.000000000111 -684.721041184742 -0.000000000047 -684.721041184749 -0.000000000007 -684.721041185 20 6.816299039132e+02 -3.238502796185e+03 1.053562095069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 4.19D+02 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 2.04D+02 2.52D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 1.32D+00 1.14D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.86D-03 4.38D-03. 55 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 4.67D-07 6.14D-05. 15 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 3.13D-11 6.18D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 5.63D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.202 -2.764 129.312 0.678 0.031 46.638 332.246 -28.534 352.023 3.859 0.009 69.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.900S 2017-09-19T09:13:32.000+02:00 -18.86870 -18.81478 -18.76911 -18.75247 -10.04971 -10.01259 -10.00608 -10.00376 -9.95383 -9.94661 -9.94225 -9.94124 -9.93473 -9.93395 -1.05449 -1.02430 -0.95005 -0.93978 -0.81480 -0.76946 -0.72585 -0.71386 -0.64169 -0.61634 -0.58648 -0.56391 -0.52824 -0.49461 -0.48538 -0.45305 -0.43977 -0.43608 -0.42429 -0.41382 -0.40730 -0.40224 -0.37215 -0.36389 -0.36175 -0.35050 -0.34162 -0.34011 -0.32270 -0.28225 -0.26837 -0.25581 -0.24205 -0.23612 -0.20767 -0.11273 -0.09814 -0.06004 -0.03584 0.02800 0.03835 0.04201 0.09132 0.10069 0.10258 0.11411 0.11921 0.13924 0.14263 0.15343 0.16991 0.18564 0.19435 0.21861 0.22199 0.22459 0.23814 0.24838 0.25733 0.26304 0.27195 0.29409 0.29924 0.30021 0.30998 0.32237 0.33085 0.33866 0.34600 0.34793 0.35882 0.36475 0.38410 0.38551 0.40025 0.40727 0.41978 0.42286 0.43982 0.46560 0.46722 0.47323 0.49270 0.51173 0.53131 0.56220 0.58406 0.59564 0.60529 0.61324 0.63633 0.65070 0.67940 0.68289 0.70702 0.72826 0.74143 0.77404 0.81177 0.83025 0.83118 0.85357 0.86172 0.87466 0.90468 0.91605 0.92832 0.96303 0.97928 1.02211 1.06080 1.07900 1.09519 1.12661 1.15349 1.17824 1.18964 1.26959 1.30096 1.44468 1.58609 1.66810 1.69891 1.75460 22.22265 22.42223 22.48413 22.51434 22.54549 22.58253 22.63849 22.65165 22.67935 22.74860 41.45780 41.48408 41.53973 41.55468 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 O O O O C C C C C C C C C C H H H H H H -0.219164 -0.198715 -0.378632 -0.265130 0.188548 0.199188 0.093457 0.111375 -0.348973 -0.332161 -0.242858 -0.238633 -0.202080 0.111413 0.285900 0.266175 0.302384 0.240966 0.241968 0.384973 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 O O O O C C C C C C C C C C -0.219164 -0.198715 0.006342 -0.265130 0.188548 0.199188 0.093457 0.111375 -0.063073 -0.065987 0.059526 0.002333 0.039888 0.111413 0.00000 1.42005188e+00 -6.38441710e-01 1.34960819e-01 1.84202172e+02 -2.76354362e+00 1.29311794e+02 6.77549762e-01 3.08358172e-02 4.66376425e+01 -1.0317 -0.0010 -0.0009 -0.0001 6.7893 11.1631 18.0049 55.9433 128.6949 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 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