Gaussian 09 GINC-KIMIK2027 CBGUSER 000075329 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14554.inp" -scrdir="/scratch/" chk=000075329.chk nprocshared=4 mem=7GB #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 000075329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 5 12 13 18 12 13 19 7 8 12 9 13 10 14 11 15 11 16 17 1.4537 1.3682 1.3602 0.9811 1.2368 1.2337 0.9726 1.395 1.3949 1.4571 1.395 1.457 1.3949 1.0871 1.3949 1.0869 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 4 1 2 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 12 18 19 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 6 6 4 7 7 107.7401 111.8513 95.8908 119.9968 121.2971 118.7062 119.9895 121.304 118.7065 120.0098 120.6871 119.3031 120.0046 121.8209 118.1693 119.9944 120.0098 119.9958 120.005 120.0262 119.9686 124.3829 111.3604 124.2562 122.3125 112.3695 125.318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 7 7 15 15 8 8 16 16 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 19 3 6 4 7 9 13 9 13 10 14 10 14 1 3 1 3 11 15 11 15 2 4 2 4 11 16 11 16 10 17 10 17 9 17 9 17 -98.7148 -0.2592 179.9975 -0.0346 -179.9732 -0.0006 179.9617 -179.9796 -0.0173 0.0009 -179.974 179.9805 0.0056 -90.2836 89.9728 89.7371 -90.0065 -0.0003 179.1465 -179.9635 -0.8167 149.9756 -29.9608 -30.0617 150.0019 -0.0004 -179.9582 179.9748 0.017 0.0008 179.8041 -179.1769 0.6265 -0.0004 -179.8039 179.9574 0.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3836 LenP2D= 13557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00438 0.01039 0.01263 0.01925 0.01952 0.02133 0.02156 0.02156 0.02158 0.02164 0.02218 0.02233 0.04133 0.05254 0.06489 0.14960 0.15865 0.15998 0.16002 0.16097 0.16867 0.18626 0.21995 0.22664 0.23476 0.24207 0.24585 0.25103 0.25823 0.28351 0.30393 0.35147 0.35172 0.35268 0.35274 0.36416 0.37779 0.40027 0.42345 0.44396 0.45601 0.46508 0.46755 0.48635 0.51012 0.52067 0.52186 0.55439 0.86716 0.91658 RFO step: Lambda=-1.94458493D-08. 1 2 0.00063745 0.00000036 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.86113 2.69567 2.64250 1.87980 2.34010 2.37701 1.90494 2.69753 2.66866 2.84353 2.68031 2.81938 2.66902 2.06820 2.66441 2.06520 2.67236 2.06908 2.06869 1.94277 1.90259 1.72729 2.09372 2.11435 2.07480 2.08263 2.10043 2.09833 2.09767 2.08232 2.10316 2.10134 2.07257 2.10922 2.09565 2.09016 2.09738 2.09500 2.09177 2.09636 2.20386 1.85812 2.22097 2.11221 1.95957 2.21114 -1.33114 -0.31498 2.84855 0.00068 3.11878 -0.02534 3.05214 -3.13974 -0.06226 0.02581 -3.12457 3.14083 -0.00956 -1.13967 2.02415 2.02882 -1.09055 0.00609 3.13621 -3.07148 0.05865 3.00753 -0.15917 -0.19875 2.91774 -0.00688 3.13427 -3.13957 0.00158 0.01278 -3.13932 -3.11710 0.01398 -0.01248 3.13965 3.12956 -0.00150 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00011 -0.00012 0.00000 0.00001 0.00008 0.00004 0.00009 -0.00007 0.00007 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00022 0.00023 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00084 -0.00030 -0.00055 -0.00002 0.00002 0.00009 0.00023 0.00034 0.00047 -0.00006 -0.00004 -0.00031 -0.00029 -0.00105 -0.00130 -0.00080 -0.00106 -0.00004 -0.00001 -0.00018 -0.00015 0.00047 0.00051 0.00061 0.00065 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00006 -0.00003 0.00006 0.00003 0.00007 0.00003 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00012 0.00001 -0.00007 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00041 -0.00042 -0.00048 0.00000 0.00001 0.00003 0.00007 0.00014 0.00019 0.00000 -0.00006 -0.00011 -0.00017 0.00033 0.00027 0.00044 0.00038 -0.00001 0.00001 -0.00005 -0.00003 -0.00035 -0.00033 -0.00031 -0.00029 -0.00006 -0.00002 0.00001 0.00004 -0.00004 -0.00004 -0.00007 -0.00006 0.00007 0.00007 0.00004 0.00004 -0.00013 -0.00008 -0.00014 0.00001 0.00001 0.00010 0.00007 0.00009 -0.00008 0.00008 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00006 0.00006 -0.00011 -0.00001 -0.00028 0.00028 -0.00001 0.00007 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00006 -0.00007 -0.00007 0.00006 0.00001 0.00125 -0.00071 -0.00103 -0.00003 0.00003 0.00011 0.00030 0.00048 0.00066 -0.00005 -0.00010 -0.00042 -0.00046 -0.00072 -0.00104 -0.00036 -0.00067 -0.00005 0.00000 -0.00024 -0.00019 0.00011 0.00017 0.00030 0.00036 -0.00007 -0.00004 -0.00002 0.00000 -0.00008 -0.00004 -0.00013 -0.00009 0.00014 0.00010 0.00011 0.00007 2.86100 2.69559 2.64236 1.87981 2.34011 2.37711 1.90502 2.69762 2.66857 2.84361 2.68030 2.81939 2.66906 2.06821 2.66444 2.06521 2.67233 2.06909 2.06869 1.94271 1.90266 1.72718 2.09371 2.11407 2.07508 2.08262 2.10050 2.09829 2.09768 2.08235 2.10311 2.10136 2.07258 2.10919 2.09566 2.09012 2.09741 2.09499 2.09175 2.09639 2.20386 1.85819 2.22091 2.11213 1.95963 2.21115 -1.32989 -0.31570 2.84753 0.00065 3.11881 -0.02523 3.05244 -3.13927 -0.06160 0.02576 -3.12468 3.14041 -0.01002 -1.14039 2.02311 2.02846 -1.09122 0.00604 3.13621 -3.07171 0.05846 3.00764 -0.15899 -0.19845 2.91810 -0.00695 3.13422 -3.13960 0.00158 0.01270 -3.13936 -3.11723 0.01389 -0.01235 3.13974 3.12966 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.002781 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.696663e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 5 12 13 18 12 13 19 7 8 12 9 13 10 14 11 15 11 16 17 1.514 1.4265 1.3984 0.9947 1.2383 1.2579 1.0081 1.4275 1.4122 1.5047 1.4184 1.492 1.4124 1.0944 1.4099 1.0929 1.4141 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 4 1 2 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 12 18 19 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 6 6 4 7 7 111.3124 109.0105 98.9662 119.9615 121.1436 118.877 119.3261 120.3458 120.2256 120.1874 119.3084 120.5023 120.3982 118.7492 120.8493 120.0718 119.7572 120.1711 120.0349 119.8495 120.1128 126.2716 106.4627 127.2523 121.0205 112.2749 126.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 7 7 15 15 8 8 16 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 19 3 6 4 7 9 13 9 13 10 14 10 14 1 3 1 3 11 15 11 15 2 4 2 4 11 16 11 16 10 17 10 17 9 17 9 -76.2688 -18.0473 163.21 0.039 178.6932 -1.4519 174.8749 -179.8941 -3.5672 1.479 -179.025 179.9564 -0.5476 -65.2985 115.975 116.2429 -62.4836 0.3487 179.6917 -175.9826 3.3603 172.3188 -9.1196 -11.3876 167.174 -0.3942 179.5802 -179.8842 0.0903 0.7322 -179.8699 -178.5968 0.8011 -0.7152 179.8885 179.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.453626 0.000000 2.304975 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13269 0.85882 0.98979 0.89859 0.84836 1.31243 1.16893 0.16977 0.47139 0.30662 1.13228 0.85945 0.95019 0.87253 1.22757 1.02332 1.22825 0.44241 0.21767 0.45608 1.13257 0.85907 0.98405 0.85539 1.25959 0.99675 1.10940 0.36115 0.34937 0.25952 1.13250 0.85917 0.97343 0.86134 1.05113 1.28697 1.05258 0.24265 0.43107 0.33724 1.13270 0.85896 0.99253 0.92664 0.78893 1.11780 1.42034 0.21066 0.31608 0.51464 1.17424 0.81379 0.76155 0.37386 0.90840 0.94233 0.80290 -0.10106 -0.12165 0.19525 1.17424 0.81382 0.75731 0.42112 0.93626 0.90318 0.81709 -0.11733 -0.04664 0.21916 1.17435 0.81401 0.75640 0.53426 0.93355 0.94060 0.75955 0.07348 0.14369 0.22792 1.17436 0.81397 0.75728 0.53657 0.92766 0.95965 0.74015 0.06494 0.12724 0.21527 1.17440 0.81410 0.76061 0.50574 0.92730 0.95040 0.74147 0.00292 0.11370 0.22585 1.17438 0.81411 0.75802 0.51416 0.95256 0.92162 0.75109 0.15583 -0.05179 0.23296 1.17448 0.81372 0.80619 0.25221 0.92553 0.75057 0.82580 0.10305 0.19544 0.06047 1.17451 0.81378 0.80627 0.21060 0.83483 0.89140 0.76674 0.13674 0.14209 0.13279 0.51659 0.21932 0.51482 0.21081 0.51846 0.23409 0.51874 0.23479 0.47602 0.13451 0.49609 0.12495 -3.9496 -1.3003 2.3575 4.7800 -69.5252 -59.1184 -81.2319 -7.2095 6.4650 -3.6736 0.4333 10.8401 -11.2734 -7.2095 6.4650 -3.6736 -22.2492 -25.4048 0.2739 -13.5756 -14.2386 14.4831 -0.4163 -5.3630 7.8709 -10.7053 -1395.6429 -728.9290 -226.5698 -106.6835 28.8013 5.4569 -36.6957 8.4018 4.4854 -422.3303 -322.8926 -215.4492 -13.0922 9.3923 -4.1107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.290387 0.000000 2.378747 5.221193 0.000000 2.738277 2.313114 3.365068 0.000000 1.514044 5.110775 2.765712 3.146396 0.000000 2.348545 3.725129 2.460395 2.978339 3.707364 0.000000 2.995853 2.400605 3.531950 2.459802 4.277128 1.427472 0.000000 3.407317 4.857770 3.161713 4.378891 4.783327 1.412192 2.458756 0.000000 4.294157 2.748246 4.776866 3.698206 5.648977 2.456155 1.418358 2.827631 0.000000 4.587249 5.031054 4.509138 5.169557 6.036428 2.448459 2.835507 1.412383 2.446168 0.000000 4.943380 4.157512 5.172605 4.896572 6.397769 2.831097 2.454285 2.448734 1.409945 1.414150 0.000000 1.426486 4.339016 1.238328 2.745519 2.428402 1.504732 2.554150 2.512157 3.845133 3.815888 4.335590 0.000000 3.056771 1.398351 3.826255 1.257858 3.932887 2.532890 1.491950 3.824198 2.523528 4.325321 3.818295 2.960540 0.000000 3.636043 5.836565 3.045518 5.053425 4.859729 2.169155 3.446804 1.094444 3.922050 2.182158 3.443633 2.699195 4.698246 0.000000 5.030289 2.358724 5.650910 3.963178 6.290995 3.440636 2.167294 3.920304 1.092857 3.442130 2.182324 4.718352 2.716084 5.014668 0.000000 5.477947 6.096704 5.257895 6.245214 6.909764 3.438191 3.930408 2.174564 3.438938 1.094912 2.180602 4.685810 5.419897 2.511336 4.349981 0.000000 6.003235 4.785721 6.250349 5.841319 7.465263 3.925791 3.444349 3.440973 2.173192 2.179804 1.094702 5.430260 4.694372 4.349749 2.515261 2.513652 0.000000 4.672501 0.994747 5.627425 2.374594 5.225700 4.476178 3.259045 5.705074 3.735601 5.981436 5.145544 4.840326 1.962427 6.632311 3.308950 7.056907 5.767931 0.000000 1.945312 4.547103 2.931588 2.439929 1.008053 3.803608 4.099541 5.051250 5.496419 6.232242 6.416664 2.631302 3.438967 5.283949 6.014218 7.186479 7.469458 4.522325 0.000000 1.1003414 0.7225977 0.4803843 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3829 LenP2D= 13508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.52D-04 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.375730752498 -683.033184521416 0.342546231082 -683.458201700815 -0.425017179399 -683.651296219591 -0.193094518776 -683.661065089800 -0.009768870210 -683.665931712639 -0.004866622839 -683.666470560560 -0.000538847921 -683.666567839577 -0.000097279017 -683.666604699273 -0.000036859696 -683.666610085436 -0.000005386163 -683.666563059262 0.000047026174 -683.666562836347 0.000000222916 -683.666563277735 -0.000000441388 -683.666563271882 0.000000005854 -683.666563308993 -0.000000037111 -683.666563309968 -0.000000000975 -683.666563309992 -0.000000000025 -683.666563310003 -0.000000000011 -683.666563309988 0.000000000016 -683.666563310 19 6.816579099415e+02 -3.162437894208e+03 1.017610376702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. -1.55390893e+00 -5.11584565e-01 9.27531557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.020020991 0.006619266 0.029664611 -0.023090792 -0.011936868 0.016495482 0.004913944 0.004185294 -0.009891960 0.031447335 -0.008567469 -0.012453020 0.029693147 0.016561069 0.006467800 -0.005830462 0.008097411 0.005846108 -0.010036466 -0.006266162 0.004208704 0.001546529 0.011413313 -0.000092312 -0.016921670 -0.000653444 0.000593732 -0.004767068 0.010079794 -0.000459077 -0.010667590 -0.000502855 0.000230888 0.001798072 -0.002151715 -0.040697821 0.000403781 0.005041391 -0.000926914 0.004513334 0.003197253 0.000131056 0.002317847 -0.006229589 0.001075131 -0.002305354 0.005619080 0.000252315 -0.005980247 -0.000026388 0.000498072 0.005842992 -0.009121725 -0.002464731 0.017143660 -0.025357657 0.001521936 0.040697821 0.012339627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.689725701277 -683.689741160118 -0.000015458841 -683.689736943496 0.000004216622 -683.689741975332 -0.000005031836 -683.689742103555 -0.000000128223 -683.689742143704 -0.000000040149 -683.689742146788 -0.000000003084 -683.689742147206 -0.000000000418 -683.689742147247 -0.000000000041 -683.689742147259 -0.000000000012 -683.689742147 10 6.806826976830e+02 -3.143494375997e+03 1.008729553664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. (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 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 -18.850972 -18.833759 -18.822762 -18.791223 -18.782134 -10.065571 -10.045697 -9.963525 -9.963093 -9.945426 -9.944703 -9.944104 -9.942594 -1.046601 -1.040138 -0.975690 -0.958951 -0.858930 -0.819015 -0.733584 -0.723649 -0.639041 -0.602387 -0.577047 -0.539507 -0.506574 -0.477325 -0.448250 -0.447137 -0.437275 -0.431122 -0.420855 -0.416776 -0.405903 -0.377897 -0.369366 -0.358061 -0.357143 -0.341984 -0.338376 -0.300908 -0.278308 -0.268577 -0.266281 -0.257472 -0.247656 -0.237491 -0.121438 -0.097075 -0.064007 -0.050278 -0.025897 0.019462 0.055967 0.075252 0.081369 0.110105 0.111821 0.117666 0.136589 0.142351 0.169408 0.184736 0.196687 0.213648 0.230939 0.241838 0.252975 0.263851 0.265567 0.272943 0.298091 0.319650 0.337422 0.338582 0.341921 0.347660 0.358014 0.371952 0.379093 0.391828 0.400142 0.410581 0.416429 0.433674 0.446464 0.470364 0.482269 0.506903 0.531100 0.567521 0.573151 0.575841 0.592332 0.601763 0.606677 0.619242 0.647258 0.669517 0.690169 0.705591 0.715133 0.736338 0.750031 0.773769 0.783878 0.806845 0.832975 0.871714 0.890351 0.902997 0.909130 0.935656 0.979621 0.994436 1.017777 1.038679 1.091273 1.100619 1.123227 1.160988 1.205950 1.289650 1.434884 1.511093 1.607305 1.624737 1.667975 1.745312 22.223058 22.452231 22.500179 22.542398 22.548378 22.640165 22.656292 22.746834 41.395204 41.432946 41.451453 41.508417 41.540521 29.116392 29.115994 29.119053 29.116849 29.116709 15.956759 15.954775 15.953826 15.953002 15.955621 15.954594 15.954341 15.955656 2.514632 2.528794 2.780561 2.851032 2.794761 1.623308 1.671134 1.686353 1.782471 1.701330 1.664285 1.853956 1.496166 1.743383 1.797641 1.857910 1.681128 1.970146 1.712644 1.429753 2.050564 2.129809 1.961107 1.914540 1.256955 1.506707 2.125784 2.353623 2.245941 1.849115 1.324352 2.379183 2.400746 2.477964 1.982107 2.353502 2.716660 2.181233 1.927567 1.609626 1.734310 1.957038 1.487698 1.219325 1.661267 2.045108 2.206990 1.916571 1.442214 1.656223 1.938933 1.326372 1.436334 1.554001 1.609837 1.666909 1.599600 1.350682 1.909811 1.708596 1.496084 1.701820 1.678612 1.580391 2.173702 1.705327 2.099249 1.925543 1.851475 1.864893 2.311512 2.143793 1.782312 2.743063 2.737552 1.634557 2.875187 2.440688 2.243903 2.494679 3.027888 2.968996 2.229128 2.375364 2.456895 2.415837 2.416736 2.671768 2.417029 2.491151 2.511279 2.590040 2.646507 3.036456 2.802939 2.782291 2.837404 2.832648 2.657906 2.952885 2.960245 2.958085 2.876388 2.918060 3.019237 2.986010 2.604504 3.154955 2.762971 2.730510 3.132327 4.746333 4.812242 4.967066 5.145487 5.282091 57.412235 57.404994 57.399412 57.404327 57.399888 57.395062 57.397974 57.383511 105.854270 105.850703 105.848956 105.842818 105.840297 6.806826976830D+02 PT1736.900S 2017-06-10T11:24:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.157392 -0.409753 -0.166853 -0.228098 -0.279283 0.250385 0.121778 -0.357814 -0.317101 -0.216495 -0.222952 0.092533 0.090248 0.264090 0.274371 0.247449 0.246462 0.389469 0.378955 0.00000 -10.06557 -10.04570 -9.96353 -9.96309 -9.94543 -9.94470 -9.94410 -9.94259 -1.04660 -1.04014 -0.97569 -0.95895 -0.85893 -0.81902 -0.73358 -0.72365 -0.63904 -0.60239 -0.57705 -0.53951 -0.50657 -0.47733 -0.44825 -0.44714 -0.43727 -0.43112 -0.42086 -0.41678 -0.40590 -0.37790 -0.36937 -0.35806 -0.35714 -0.34198 -0.33838 -0.30091 -0.27831 -0.26858 -0.26628 -0.25747 -0.24766 -0.23749 -0.12144 -0.09708 -0.06401 -0.05028 -0.02590 0.01946 0.05597 0.07525 0.08137 0.11010 0.11182 0.11767 0.13659 0.14235 0.16941 0.18474 0.19669 0.21365 0.23094 0.24184 0.25297 0.26385 0.26557 0.27294 0.29809 0.31965 0.33742 0.33858 0.34192 0.34766 0.35801 0.37195 0.37909 0.39183 0.40014 0.41058 0.41643 0.43367 0.44646 0.47036 0.48227 0.50690 0.53110 0.56752 0.57315 0.57584 0.59233 0.60176 0.60668 0.61924 0.64726 0.66952 0.69017 0.70559 0.71513 0.73634 0.75003 0.77377 0.78388 0.80685 0.83298 0.87171 0.89035 0.90300 0.90913 0.93566 0.97962 0.99444 1.01778 1.03868 1.09127 1.10062 1.12323 1.16099 1.20595 1.28965 1.43488 1.51109 1.60730 1.62474 1.66797 1.74531 22.22306 22.45223 22.50018 22.54240 22.54838 22.64016 22.65629 22.74683 41.39520 41.43295 41.45145 41.50842 41.54052 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|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 -18.85097 -18.83376 -18.82276 -18.79122 -18.78213 -10.06557 -10.04570 -9.96353 -9.96309 -9.94543 -9.94470 -9.94410 -9.94259 -1.04660 -1.04014 -0.97569 -0.95895 -0.85893 -0.81902 -0.73358 -0.72365 -0.63904 -0.60239 -0.57705 -0.53951 -0.50657 -0.47733 -0.44825 -0.44714 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13282 0.85874 0.99453 0.92120 0.86955 1.26970 1.13700 0.22312 0.44164 0.32197 1.13235 0.85938 0.95277 0.89295 1.19638 0.99570 1.25601 0.42479 0.22035 0.50040 1.13258 0.85908 0.98466 0.85344 1.24227 1.01040 1.11025 0.35258 0.34281 0.28119 1.13251 0.85918 0.97099 0.86912 1.04512 1.29584 1.03904 0.22680 0.45363 0.37783 1.13277 0.85893 0.99405 0.93841 0.81189 1.11524 1.36096 0.26825 0.32847 0.50221 1.17434 0.81385 0.75811 0.44239 0.88941 0.92719 0.78714 -0.09241 -0.13564 0.19238 1.17433 0.81388 0.75343 0.47553 0.92159 0.88289 0.80630 -0.12289 -0.05982 0.22942 1.17439 0.81403 0.75668 0.55536 0.92346 0.93613 0.75085 0.06552 0.15173 0.22444 1.17441 0.81400 0.75740 0.56070 0.91380 0.95793 0.73206 0.05674 0.12522 0.21565 1.17444 0.81413 0.76096 0.52583 0.92069 0.93931 0.73542 0.01526 0.09840 0.22626 1.17442 0.81414 0.75794 0.52989 0.94801 0.90852 0.74719 0.14876 -0.04648 0.22958 1.17462 0.81376 0.80503 0.29928 0.90369 0.73891 0.80339 0.10448 0.18454 0.06388 1.17463 0.81382 0.80591 0.24305 0.84312 0.86563 0.72930 0.10400 0.11990 0.15736 0.51199 0.22195 0.51037 0.20585 0.51384 0.24130 0.51401 0.24235 0.47008 0.13729 0.47488 0.14130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.170264 -0.431095 -0.169265 -0.270061 -0.311178 0.243245 0.125338 -0.352615 -0.307907 -0.210700 -0.211976 0.108420 0.143266 0.266056 0.283782 0.244863 0.243645 0.392632 0.383813 0.00000 -2.08611861e+00 -6.36937803e-01 1.56461694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3024 -1.6189 0.3977 5.5583 -74.8144 -57.8760 -81.3476 -9.2141 0.4579 -0.8548 -3.4684 13.4700 -10.0016 -9.2141 0.4579 -0.8548 -54.1114 -32.9460 -15.6232 -9.5312 -12.3901 -6.0040 -6.7759 -9.6253 0.8092 0.1000 -1524.1419 -747.6073 -210.6451 -61.0153 -49.0344 20.8731 23.8511 -18.7660 58.9483 -421.2573 -348.3782 -215.6227 17.2010 12.3011 12.2216 0 -683.6897421 6.557E-9 1.808E-5 -2.5786399,10.0146156,-7.4359757,-6.8504723,0.340455,-0.6354868 C01 [X(C8H6O5)] -2.0861186 -0.6369378 0.1564617 @ 0.000023270 0.000003651 -0.000004996 0.000024640 0.000029168 -0.000009021 0.000008604 0.000004597 -0.000006584 0.000042447 -0.000008302 -0.000012100 -0.000017720 0.000024049 0.000010963 -0.000010950 0.000062736 0.000006888 0.000000658 -0.000011491 -0.000007914 0.000009452 -0.000023414 0.000000277 0.000009481 -0.000009221 -0.000005037 -0.000014795 -0.000006711 0.000002959 -0.000002641 0.000013051 -0.000002415 0.000006472 -0.000029864 0.000013684 -0.000068468 -0.000027066 0.000023749 0.000000098 0.000002899 0.000005556 -0.000002616 -0.000001136 -0.000000493 0.000002112 0.000002241 0.000002207 -0.000001174 -0.000003437 -0.000001833 0.000000822 -0.000005767 -0.000002653 -0.000009693 -0.000015984 -0.000013236 176.08259999999996 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000075329 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27067.inp" -scrdir="/scratch/" chk=000075329-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000062 0.000023 0.009271 0.002292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.567982e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.3923833702 142 336 142 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.290386 0.000000 2.378747 5.221192 0.000000 2.738276 2.313114 3.365068 0.000000 1.514045 5.110776 2.765712 3.146396 0.000000 2.348545 3.725128 2.460396 2.978339 3.707364 0.000000 2.995853 2.400605 3.531950 2.459802 4.277128 1.427472 0.000000 3.407317 4.857770 3.161713 4.378890 4.783327 1.412192 2.458756 0.000000 4.294157 2.748245 4.776866 3.698205 5.648977 2.456155 1.418359 2.827631 0.000000 4.587250 5.031053 4.509139 5.169557 6.036429 2.448460 2.835507 1.412383 2.446169 0.000000 4.943381 4.157512 5.172605 4.896572 6.397769 2.831098 2.454285 2.448735 1.409945 1.414150 0.000000 1.426486 4.339015 1.238328 2.745518 2.428402 1.504732 2.554149 2.512157 3.845133 3.815889 4.335591 0.000000 3.056772 1.398350 3.826255 1.257858 3.932888 2.532891 1.491951 3.824198 2.523527 4.325321 3.818295 2.960541 0.000000 3.636043 5.836564 3.045518 5.053424 4.859728 2.169154 3.446803 1.094443 3.922050 2.182159 3.443634 2.699195 4.698246 0.000000 5.030289 2.358724 5.650911 3.963178 6.290996 3.440636 2.167295 3.920304 1.092857 3.442130 2.182324 4.718352 2.716083 5.014668 0.000000 5.477947 6.096704 5.257895 6.245213 6.909764 3.438191 3.930408 2.174564 3.438939 1.094912 2.180601 4.685811 5.419897 2.511337 4.349982 0.000000 6.003235 4.785721 6.250349 5.841318 7.465264 3.925792 3.444350 3.440973 2.173192 2.179803 1.094702 5.430261 4.694372 4.349749 2.515261 2.513652 0.000000 4.672501 0.994746 5.627425 2.374594 5.225701 4.476178 3.259045 5.705074 3.735600 5.981436 5.145544 4.840326 1.962427 6.632311 3.308949 7.056907 5.767930 0.000000 1.945312 4.547103 2.931587 2.439928 1.008054 3.803608 4.099541 5.051250 5.496419 6.232243 6.416664 2.631302 3.438968 5.283948 6.014218 7.186479 7.469458 4.522324 0.000000 C8H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:19OOO1O1OC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;;s6;s6;s7;s8;s9s10;s1s3s6;s2s4s7;s8;s9;s10;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.1003416 0.7225976 0.4803842 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= 4095 NPrTT= 21612 LenC2= 3829 LenP2D= 13508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.52D-04 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.420116030033 -683.135270971387 0.284845058645 -683.502067020133 -0.366796048745 -683.672135533528 -0.170068513396 -683.681411809484 -0.009276275956 -683.688912709971 -0.007500900486 -683.689593463815 -0.000680753845 -683.689682616764 -0.000089152948 -683.689700072447 -0.000017455683 -683.689703641215 -0.000003568769 -683.689757040523 -0.000053399307 -683.689755890948 0.000001149574 -683.689757281465 -0.000001390517 -683.689757269726 0.000000011739 -683.689757309210 -0.000000039484 -683.689757312446 -0.000000003237 -683.689757312572 -0.000000000125 -683.689757312593 -0.000000000021 -683.689757312612 -0.000000000019 -683.689757313 19 6.806826161175e+02 -3.143494160205e+03 1.008729403404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014670. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 3.39D+02 9.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.26D+02 2.42D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 7.62D-01 8.52D-02. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 5.47D-04 1.95D-03. 52 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.38D-07 3.20D-05. 11 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 1.07D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.72D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.619 8.002 117.213 7.220 -3.092 53.019 298.312 9.088 233.292 30.747 -18.308 104.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.500S 2017-06-10T11:27:31.000+02:00 -18.85097 -18.83376 -18.82276 -18.79122 -18.78214 -10.06557 -10.04571 -9.96353 -9.96310 -9.94543 -9.94470 -9.94411 -9.94260 -1.04660 -1.04014 -0.97569 -0.95895 -0.85893 -0.81902 -0.73358 -0.72365 -0.63904 -0.60239 -0.57705 -0.53951 -0.50658 -0.47733 -0.44825 -0.44714 -0.43728 -0.43112 -0.42086 -0.41678 -0.40590 -0.37790 -0.36937 -0.35806 -0.35715 -0.34199 -0.33838 -0.30091 -0.27831 -0.26858 -0.26628 -0.25747 -0.24766 -0.23749 -0.12144 -0.09708 -0.06401 -0.05028 -0.02590 0.01946 0.05596 0.07525 0.08137 0.11011 0.11182 0.11767 0.13658 0.14234 0.16941 0.18473 0.19669 0.21365 0.23092 0.24184 0.25298 0.26383 0.26554 0.27293 0.29809 0.31964 0.33740 0.33858 0.34192 0.34768 0.35800 0.37192 0.37910 0.39181 0.40013 0.41055 0.41641 0.43366 0.44645 0.47036 0.48225 0.50690 0.53108 0.56752 0.57313 0.57584 0.59232 0.60176 0.60667 0.61924 0.64726 0.66949 0.69014 0.70559 0.71513 0.73633 0.75003 0.77377 0.78385 0.80685 0.83297 0.87171 0.89035 0.90300 0.90912 0.93566 0.97963 0.99443 1.01777 1.03868 1.09129 1.10061 1.12322 1.16095 1.20594 1.28964 1.43487 1.51109 1.60731 1.62473 1.66797 1.74532 22.22305 22.45223 22.50017 22.54240 22.54837 22.64016 22.65629 22.74683 41.39521 41.43294 41.45145 41.50841 41.54052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.170242 -0.431078 -0.169212 -0.270034 -0.311153 0.243201 0.125365 -0.352631 -0.307872 -0.210645 -0.212006 0.108265 0.143266 0.266072 0.283774 0.244835 0.243660 0.392626 0.383806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.170242 -0.038452 -0.169212 -0.270034 0.072654 0.243201 0.125365 -0.086559 -0.024098 0.034190 0.031654 0.108265 0.143266 0.00000 -1.96423423e+00 9.53219750e-01 -1.23842192e-01 1.44618502e+02 8.00173917e+00 1.17213080e+02 7.22039986e+00 -3.09214802e+00 5.30190344e+01 -9.8454 -3.8889 0.0003 0.0004 0.0008 4.1853 31.9620 50.5939 90.0883 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 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 31.9172 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