Gaussian 09 GINC-KIMIK2025 CBGUSER 000238875 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.18289999999996 0 1 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15964.inp" -scrdir="/scratch/" chk=000238875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 7 7 7 8 8 4 6 6 6 7 5 9 10 8 11 12 13 14 15 16 1.8238 1.7628 1.6279 1.3269 1.4598 1.4895 1.1094 1.1117 1.3325 1.094 1.0989 1.0943 1.0944 1.0818 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 9 4 4 8 1 1 2 3 3 3 12 12 13 5 5 15 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 7 5 9 10 9 10 10 8 11 11 2 3 3 12 13 14 13 14 14 15 16 16 103.8588 120.8233 103.94 110.0328 110.835 113.6421 112.2833 106.1861 123.3176 115.0361 121.6453 128.1243 116.2569 115.6187 101.3226 110.2843 110.269 110.9044 110.9101 112.5973 123.0304 124.0058 112.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 7 7 6 6 6 1 1 9 9 10 10 4 4 11 11 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 6 6 6 6 7 7 7 5 5 5 5 5 5 8 8 8 8 5 9 10 2 3 1 2 12 13 14 8 11 8 11 8 11 15 16 15 16 166.9287 -71.0453 46.0988 -0.0543 179.811 0.155 -179.9625 179.9451 62.4318 -62.5413 99.1059 -81.2604 -20.4947 159.139 -141.0419 38.5918 179.5286 -0.4282 -0.0814 179.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 16 16 16 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= 2628 NPrTT= 12436 LenC2= 2448 LenP2D= 8026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.68D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00458 0.00900 0.01195 0.01791 0.02582 0.02955 0.02992 0.06000 0.06462 0.09096 0.09945 0.10696 0.10747 0.13452 0.14333 0.15854 0.16012 0.16037 0.16055 0.16505 0.16864 0.19189 0.22146 0.24362 0.24864 0.27528 0.32138 0.32703 0.33531 0.33790 0.33943 0.34317 0.34366 0.34506 0.35780 0.36043 0.39060 0.46847 0.54919 0.58963 0.63725 RFO step: Lambda=-1.80491444D-07. 1 2 3 0.00238487 0.00000299 0.00000000 0.00000202 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.61560 3.49710 3.17788 2.60342 2.81083 2.83680 2.08240 2.08875 2.56568 2.07520 2.07576 2.08620 2.08630 2.06996 2.07353 1.76518 2.12007 1.95169 1.81864 1.81965 1.97222 1.95594 1.93522 2.16403 2.01879 2.10012 2.20517 1.98676 2.09126 1.81543 1.92715 1.92771 1.93269 1.93189 1.92645 2.11794 2.12649 2.03872 1.56961 -2.57769 -0.54725 0.01726 -3.12427 -0.00748 3.13418 -3.14128 1.06783 -1.06787 1.98068 -1.18461 -0.06479 3.05311 -2.26649 0.85141 3.11415 -0.01891 -0.00270 -3.13576 0.00006 -0.00015 0.00014 0.00009 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00006 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00009 -0.00011 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00016 -0.00012 -0.00008 0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00030 0.00007 0.00007 0.00007 0.00003 0.00003 -0.00006 0.00003 -0.00008 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00008 -0.00007 -0.00298 -0.00307 -0.00313 0.00008 -0.00005 0.00006 -0.00007 -0.00002 0.00002 -0.00004 -0.00061 -0.00050 -0.00030 -0.00019 -0.00045 -0.00035 0.00025 0.00017 0.00014 0.00006 0.00032 -0.00065 0.00032 0.00012 -0.00010 -0.00005 -0.00004 -0.00011 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00003 0.00002 0.00009 -0.00005 0.00010 0.00021 0.00002 -0.00031 0.00008 -0.00015 0.00010 0.00005 0.00014 0.00028 -0.00042 -0.00006 0.00008 0.00002 0.00003 0.00005 -0.00011 0.00011 -0.00012 0.00001 -0.00067 -0.00061 -0.00040 0.00098 0.00105 0.00031 0.00037 -0.00037 -0.00040 -0.00033 0.00055 0.00053 0.00044 0.00042 0.00057 0.00055 0.00021 -0.00037 0.00023 -0.00035 0.00047 -0.00077 0.00023 0.00013 -0.00010 -0.00003 0.00000 -0.00016 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00011 -0.00002 -0.00019 0.00028 0.00009 -0.00024 0.00011 -0.00012 0.00004 0.00008 0.00007 0.00033 -0.00040 -0.00004 0.00005 0.00003 0.00000 0.00002 -0.00006 0.00010 -0.00003 -0.00006 -0.00366 -0.00368 -0.00353 0.00107 0.00100 0.00037 0.00031 -0.00039 -0.00039 -0.00037 -0.00006 0.00003 0.00014 0.00023 0.00011 0.00020 0.00047 -0.00020 0.00037 -0.00030 3.61607 3.49633 3.17811 2.60355 2.81073 2.83677 2.08240 2.08858 2.56566 2.07520 2.07576 2.08622 2.08633 2.06995 2.07355 1.76516 2.12017 1.95167 1.81844 1.81993 1.97231 1.95570 1.93533 2.16391 2.01883 2.10020 2.20524 1.98709 2.09086 1.81539 1.92720 1.92774 1.93269 1.93191 1.92639 2.11804 2.12646 2.03866 1.56595 -2.58138 -0.55077 0.01833 -3.12327 -0.00711 3.13448 3.14151 1.06744 -1.06825 1.98062 -1.18458 -0.06465 3.05334 -2.26637 0.85161 3.11462 -0.01911 -0.00232 -3.13605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000040 0.005243 0.002385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 4 4 4 5 5 7 7 7 8 8 4 6 6 6 7 5 9 10 8 11 12 13 14 15 16 1.9133 1.8506 1.6817 1.3777 1.4874 1.5012 1.102 1.1053 1.3577 1.0981 1.0984 1.104 1.104 1.0954 1.0973 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 1 1 1 5 5 9 4 4 8 1 1 2 3 3 3 12 12 13 5 5 15 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 7 5 9 10 9 10 10 8 11 11 2 3 3 12 13 14 13 14 14 15 16 16 101.1375 121.4709 111.8236 104.2001 104.2582 112.9997 112.0674 110.88 123.9895 115.6684 120.3282 126.347 113.8327 119.8203 104.0163 110.4173 110.4498 110.7352 110.6892 110.3775 121.349 121.8389 116.8103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 6 4 4 7 7 6 6 6 1 1 9 9 10 10 4 4 11 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 4 4 4 6 6 6 6 7 7 7 5 5 5 5 5 5 8 8 8 5 9 10 2 3 1 2 12 13 14 8 11 8 11 8 11 15 16 15 89.9321 -147.6909 -31.3549 0.989 -179.0073 -0.4284 179.5751 180.0178 61.1822 -61.1847 113.4847 -67.8731 -3.712 174.9302 -129.8602 48.782 178.4276 -1.0834 -0.1546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.18289999999996 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.049734 0.000000 2.633938 2.505770 0.000000 1.823815 3.241928 4.065868 0.000000 2.618001 4.696033 5.188173 1.489535 0.000000 1.762772 1.627941 1.326912 2.823798 4.077335 0.000000 2.873435 3.889479 1.459770 4.636458 5.441002 2.424173 0.000000 3.475215 5.679773 6.075965 2.484926 1.332536 5.021888 6.195547 0.000000 2.437868 3.265125 4.369743 1.109375 2.185124 3.122954 5.053602 2.694839 0.000000 2.450427 2.900570 4.206851 1.111734 2.170371 2.918885 4.998744 3.326443 1.776024 0.000000 3.050193 5.103515 5.500929 2.189708 1.094015 4.461603 5.687242 2.121846 3.105709 2.466367 0.000000 3.952019 4.482829 1.992074 5.679926 6.532680 3.234657 1.098885 7.290003 6.051009 5.971352 6.756391 0.000000 2.805357 4.270250 2.106183 4.561121 5.154161 2.759521 1.094298 5.990375 5.194702 4.871181 5.202905 1.806424 0.000000 2.804053 4.270836 2.106033 4.558827 5.265613 2.760034 1.094351 5.804270 4.834547 5.141385 5.666220 1.806531 1.820827 0.000000 4.360654 6.707724 6.988997 3.484162 2.125443 5.989434 6.976969 1.081812 3.767519 4.233617 2.496319 8.069754 6.668251 6.568936 0.000000 3.713039 5.716702 6.160603 2.777599 2.134996 5.124528 6.320724 1.081753 2.556518 3.722814 3.106394 7.385949 6.294827 5.793719 1.803789 0.000000 2.3757662 0.8333854 0.6367586 -9.94154 -9.92413 -9.90734 -7.71956 -7.64582 -5.74259 -5.73625 -5.72974 -5.66851 -5.66267 -5.65614 -1.02949 -0.78764 -0.74232 -0.70056 -0.64983 -0.62321 -0.52713 -0.51138 -0.46674 -0.44806 -0.44179 -0.42063 -0.40449 -0.36415 -0.35720 -0.34710 -0.33443 -0.32508 -0.28622 -0.25234 -0.24880 -0.20990 -0.18734 -0.06584 -0.04861 -0.00617 0.04385 0.05292 0.09887 0.10479 0.11216 0.12611 0.14833 0.15879 0.16489 0.16636 0.18329 0.20749 0.21460 0.21674 0.23961 0.26411 0.27383 0.28319 0.28904 0.30093 0.31319 0.31886 0.34309 0.36890 0.37530 0.39830 0.43671 0.47167 0.54797 0.55885 0.57009 0.57564 0.58353 0.61183 0.62705 0.70382 0.71466 0.71914 0.74656 0.79353 0.83339 0.86137 0.91650 0.92372 0.99609 1.03717 1.04462 1.06796 1.09321 1.15349 1.17726 1.24015 1.32428 1.65511 5.10836 5.13106 5.13487 5.18850 5.20495 5.28498 7.30598 7.46139 22.37464 22.39830 22.49165 22.57732 22.68156 41.48541 191.54081 191.71507 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 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 -88.11547 -88.04120 -18.82509 -10.01293 -9.96359 -9.94154 -9.92413 -9.90734 -7.71956 -7.64582 -5.74259 -5.73625 -5.72974 -5.66851 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-0.02887 0.06946 0.17633 -0.01983 0.00176 0.00638 0.00036 0.00625 -0.00006 -0.00126 -0.01002 -0.00454 0.01546 0.03961 0.06421 -0.06312 0.00247 -0.06669 -0.00545 -0.00139 0.02407 0.02972 -0.05935 0.08081 0.05069 0.05556 0.02371 0.01503 -0.11717 0.08073 -0.08561 -0.03417 -0.04572 0.03274 -0.02820 0.05798 0.03673 0.00982 -0.01247 -0.08934 0.01308 -0.07534 0.08785 0.09658 0.01559 0.04341 0.06519 0.02433 -0.02858 0.00014 -0.03541 -0.06165 -0.10938 0.26971 0.12894 0.23331 0.43810 0.17963 0.03303 -0.02367 -1.18886 0.09931 -0.42527 0.63028 -0.00013 -0.00971 0.00712 0.00439 -0.00837 0.00326 0.00763 0.00522 0.00480 0.02370 -0.01598 -0.00285 0.00142 -0.00814 0.00087 0.00113 0.00084 -0.00002 0.00005 -0.00004 0.00004 -0.00005 0.00167 -0.00070 0.00132 -0.00048 0.00068 0.00134 0.00125 -0.00009 0.00009 0.00011 -0.00028 0.00050 -0.00596 -0.00151 -0.01497 0.00953 -0.03599 -0.04441 0.03387 0.00947 -0.00685 0.00291 -0.02907 0.08068 0.01500 0.01638 -0.01663 0.04829 0.14187 -0.01392 -0.00863 -0.00026 0.00335 0.00403 -0.00059 -0.03337 -0.04687 -0.00381 0.01368 0.09765 0.15073 -0.73511 -0.41044 -0.52028 -0.20478 -0.08413 0.33297 0.21728 -0.67927 1.09497 0.58088 0.87179 0.06954 0.17148 -1.52799 0.83666 -0.81190 -0.23185 -0.11595 0.46930 -0.25400 0.90535 0.99242 -0.29593 -1.40441 1.67956 -0.04989 -0.36171 0.61649 1.24085 -0.53139 1.03534 0.05717 0.25022 -0.09483 0.01342 0.06778 0.55296 0.63405 -0.64529 -0.40111 -0.37414 -0.83696 -0.36456 -0.12018 0.15840 2.60884 -0.51667 0.46376 -2.64520 0.12474 0.04278 -0.12418 -0.05246 0.08164 -0.03971 -0.07906 -0.00292 -0.05370 -0.04265 0.02958 0.00154 -0.04667 0.07721 0.00290 -0.00254 -0.01097 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74105 1.22734 0.97758 1.00800 1.08972 0.79369 1.78991 1.80208 1.80467 0.21162 0.20998 0.20985 0.59745 0.75146 0.78074 0.31000 0.65579 0.75432 0.74102 1.22739 0.97703 1.00961 1.06417 0.87621 1.80837 1.79424 1.79514 0.20944 0.21249 0.21244 0.82589 0.63352 0.64323 0.88038 0.44607 0.54782 1.13235 0.85929 0.95659 0.84796 1.16171 1.10632 1.17947 0.30524 0.23892 0.32872 1.17429 0.81415 0.72669 0.80253 0.83846 0.89678 0.94542 0.08871 0.17954 0.28860 1.17443 0.81415 0.75794 0.43566 0.86258 0.85363 0.88310 0.00686 0.13332 0.10685 1.17449 0.81406 0.80024 0.55055 0.84114 0.88256 0.84659 0.18673 0.15284 0.20807 1.17433 0.81430 0.75307 0.68568 0.99424 0.79005 0.86826 0.21633 0.10181 0.13475 1.17444 0.81427 0.76108 0.55656 0.90507 0.85427 0.86689 0.18440 0.25482 0.16290 0.50403 0.20030 0.49844 0.19766 0.51528 0.24094 0.51218 0.23734 0.51279 0.24187 0.51272 0.24144 0.51864 0.25189 0.51824 0.25142 -2.2551 -2.6210 2.2003 4.0984 -61.6579 -60.4131 -64.2132 -6.9969 6.2893 1.8421 0.4369 1.6816 -2.1185 -6.9969 6.2893 1.8421 -38.8258 16.9789 89.7105 2.8263 -13.6597 49.2862 -12.0979 4.8651 33.0272 -5.5232 -1579.6167 -399.5495 -389.7607 32.8734 76.4384 17.6885 102.0254 85.5477 105.1920 -315.7185 -338.6974 -134.6560 40.5914 33.2595 8.3287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.153019 0.000000 2.717166 2.651441 0.000000 1.913291 3.259162 4.189717 0.000000 2.837194 3.767887 4.875829 1.501172 0.000000 1.850587 1.681661 1.377670 2.907445 3.638023 0.000000 2.932821 4.047555 1.487426 4.768412 5.485007 2.500006 0.000000 3.852938 5.121964 6.106935 2.525009 1.357698 4.927192 6.545214 0.000000 2.430925 4.235588 4.957092 1.101957 2.181864 3.764842 5.329521 2.693939 0.000000 2.433952 2.616392 4.109944 1.105316 2.173018 2.754844 4.960347 3.309479 1.817763 0.000000 3.167974 3.296556 4.612059 2.210790 1.098149 3.430519 5.401507 2.134244 3.131190 2.532786 0.000000 4.021102 4.696716 2.051940 5.825773 6.503809 3.336957 1.098447 7.582999 6.413594 5.944143 6.327518 0.000000 2.827721 4.414951 2.139364 4.662317 5.143544 2.827803 1.103970 6.066192 5.219703 5.069734 5.068321 1.812185 0.000000 2.836205 4.411082 2.139810 4.679073 5.629940 2.828344 1.104021 6.636773 5.035821 4.882717 5.745024 1.811723 1.812842 0.000000 4.737653 5.735165 6.782449 3.522396 2.142573 5.653457 7.245375 1.095377 3.785408 4.217395 2.482113 8.236461 6.679163 7.453742 0.000000 4.122257 5.806864 6.635517 2.793370 2.149213 5.470056 6.928438 1.097263 2.504730 3.653613 3.120868 8.003927 6.462915 6.856910 1.867634 0.000000 2.1140936 0.8537215 0.6609729 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= 108 108 108 108 108 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 12436 LenC2= 2449 LenP2D= 7983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1065.95503597617 -1065.97132488025 -0.016288904080 -1066.06705036049 -0.095725480241 -1066.06783257930 -0.000782218813 -1066.09718855983 -0.029355980528 -1066.10080729639 -0.003618736556 -1066.10101096031 -0.000203663924 -1066.10102633675 -0.000015376441 -1066.10103018360 -0.000003846848 -1066.10104642376 -0.000016240159 -1066.10104635031 0.000000073446 -1066.10104634909 0.000000001224 -1066.10104653594 -0.000000186846 -1066.10104655654 -0.000000020601 -1066.10104655750 -0.000000000965 -1066.10104655755 -0.000000000053 -1066.10104655754 0.000000000019 -1066.10104655755 -0.000000000015 -1066.10104656 18 1.063390322943e+03 -3.540743106848e+03 9.019743574661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018820. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87221402e-01 -1.03118051e+00 8.65678339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005341929 -0.023884032 0.018558461 -0.003532062 0.041032784 -0.031388214 0.030346839 -0.020589519 0.013709459 -0.005492048 0.024326458 -0.014060817 0.002104948 -0.002109624 -0.017434504 -0.006019389 0.008240462 -0.006292194 0.016289718 -0.005008615 0.002616571 -0.018457184 0.001793899 0.014883146 0.000085756 -0.005637081 0.000882836 0.003259807 -0.004043964 0.005038849 -0.002691491 -0.003147552 0.000395095 -0.001586395 -0.005506271 0.004372350 -0.004020798 -0.005630222 0.000283281 -0.003604026 -0.001430676 0.005698614 -0.008105907 -0.007641308 -0.001816119 0.006764160 0.009235261 0.004553186 0.041032784 0.012768216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1066.11715643284 -1066.11766992470 -0.000513491852 -1066.11765564670 0.000014277996 -1066.11767461746 -0.000018970763 -1066.11767498022 -0.000000362757 -1066.11770683849 -0.000031858273 -1066.11770665062 0.000000187878 -1066.11770676832 -0.000000117709 -1066.11770696293 -0.000000194605 -1066.11770699123 -0.000000028302 -1066.11770699264 -0.000000001403 -1066.11770699267 -0.000000000035 -1066.11770699266 0.000000000007 -1066.11770699 13 1.062675287706e+03 -3.521068841916e+03 8.926114254699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018820. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -88.115593 -88.056696 -18.831212 -10.028074 -9.969322 -9.944549 -9.920810 -9.907375 -7.716520 -7.658831 -5.739316 -5.734245 -5.727069 -5.682047 -5.675601 -5.669593 -1.005213 -0.764360 -0.726606 -0.686883 -0.648946 -0.613557 -0.522666 -0.509100 -0.448223 -0.435821 -0.434443 -0.419430 -0.399279 -0.364628 -0.353815 -0.343293 -0.330629 -0.323394 -0.288939 -0.251258 -0.239731 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-0.39436 -0.92052 0.19184 -0.36069 -0.18928 -0.42975 -0.59279 2.57106 0.90796 2.37569 -0.01666 -0.00235 -0.08592 -0.02262 0.00583 -0.00516 0.08243 -0.04695 0.02143 -0.02199 -0.04807 -0.00361 -0.04527 0.07241 0.00138 -0.00928 -0.00491 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22729 0.97838 1.00768 1.08980 0.83181 1.79450 1.80383 1.79589 0.21153 0.21025 0.21146 0.64753 0.76519 0.66395 0.51769 0.76397 0.54010 0.74106 1.22734 0.97764 1.00935 1.07095 0.88730 1.80547 1.79854 1.79173 0.21016 0.21173 0.21281 0.78346 0.68749 0.60340 0.84332 0.70200 0.36910 1.13242 0.85927 0.95764 0.87306 1.12844 1.16733 1.11240 0.30473 0.34488 0.27063 1.17438 0.81412 0.72665 0.82568 0.83407 0.86451 0.93761 0.14727 0.16956 0.25298 1.17450 0.81423 0.76490 0.41922 0.88833 0.81054 0.87128 -0.04583 0.15618 0.10537 1.17475 0.81406 0.79627 0.58953 0.76627 0.76524 0.91993 0.17693 0.21025 0.14158 1.17437 0.81432 0.75227 0.69072 0.96711 0.92608 0.73660 0.19984 0.17085 0.08464 1.17448 0.81431 0.75895 0.57627 0.91827 0.81484 0.86787 0.13370 0.27443 0.21348 0.50874 0.22592 0.49667 0.20062 0.51165 0.23461 0.51135 0.23707 0.50846 0.24372 0.50866 0.24525 0.51215 0.26329 0.51239 0.27012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O C C C C C H H H H H H H H 0.198047 0.067178 -0.150795 -0.746845 0.041283 -0.354810 -0.516804 -0.546597 0.265334 0.302711 0.253742 0.251581 0.247826 0.246086 0.224564 0.217498 0.00000 -2.71734169e-01 -3.06673162e-01 1.39607023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6907 -0.7795 3.5485 3.6981 -56.5821 -59.6564 -69.6454 -4.3636 6.4228 -0.9779 5.3792 2.3049 -7.6841 -4.3636 6.4228 -0.9779 4.3551 50.1747 115.6840 13.9985 2.8738 52.5960 -6.7706 20.8481 38.8680 -13.8433 -1348.6282 -314.9561 -690.6755 152.4031 72.7011 136.4435 13.9132 67.2609 19.0839 -275.8558 -367.6123 -166.9065 11.4246 27.0213 59.7084 0 -1066.117707 8.993E-9 6.621E-5 3.9992714,1.7136717,-5.7129432,-3.2441959,4.7752067,-0.7270324 C01 [X(C5H8O1S2)] -0.2717342 -0.3066732 1.3960702 @ 0.000121397 -0.000034594 -0.000102057 0.000003085 0.000020784 -0.000143286 0.000089887 -0.000049780 -0.000014377 -0.000012342 0.000071285 0.000014566 0.000033866 0.000011928 -0.000043453 -0.000165036 0.000018309 0.000325387 0.000011693 -0.000008732 -0.000047799 -0.000029424 0.000016745 -0.000035741 0.000003590 -0.000012133 -0.000001856 -0.000050651 -0.000029013 -0.000007876 -0.000006326 -0.000013344 0.000000373 -0.000007694 -0.000000579 -0.000000796 -0.000008505 0.000002136 0.000019753 -0.000007810 0.000004611 0.000016824 0.000006926 -0.000001661 0.000011039 0.000017344 0.000004036 0.000009297 140.18289999999996 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000238875 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.18289999999996 0 1 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" chk=000238875-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 000238875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000070 0.021020 0.008694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.6644034900 112 248 112 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.153019 0.000000 2.717165 2.651440 0.000000 1.913291 3.259162 4.189718 0.000000 2.837195 3.767888 4.875829 1.501172 0.000000 1.850587 1.681661 1.377670 2.907446 3.638024 0.000000 2.932820 4.047556 1.487427 4.768413 5.485007 2.500005 0.000000 3.852938 5.121964 6.106935 2.525009 1.357698 4.927192 6.545214 0.000000 2.430925 4.235587 4.957092 1.101957 2.181864 3.764842 5.329521 2.693939 0.000000 2.433953 2.616392 4.109944 1.105317 2.173018 2.754845 4.960347 3.309479 1.817763 0.000000 3.167975 3.296556 4.612059 2.210790 1.098150 3.430520 5.401507 2.134244 3.131190 2.532786 0.000000 4.021101 4.696717 2.051940 5.825774 6.503809 3.336957 1.098447 7.582999 6.413594 5.944144 6.327518 0.000000 2.827721 4.414952 2.139365 4.662317 5.143544 2.827803 1.103971 6.066192 5.219703 5.069734 5.068321 1.812185 0.000000 2.836204 4.411082 2.139810 4.679073 5.629940 2.828344 1.104020 6.636773 5.035821 4.882717 5.745024 1.811724 1.812842 0.000000 4.737653 5.735165 6.782450 3.522396 2.142572 5.653458 7.245375 1.095377 3.785408 4.217395 2.482114 8.236461 6.679163 7.453742 0.000000 4.122257 5.806863 6.635516 2.793369 2.149212 5.470056 6.928437 1.097262 2.504729 3.653612 3.120868 8.003926 6.462914 6.856909 1.867634 0.000000 C5H8OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:8,7,5,4,6,3,2,1/CRV:1.3,3.3,5.3,7.1/rA:16SS1OCC3C3CC3HHHHHHHH/rB:;;s1;s4;s1s2s3;s3;s5;s4;s4;s5;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.1140933 0.8537215 0.6609729 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= 2628 NPrTT= 12436 LenC2= 2449 LenP2D= 7983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1065.96728722551 -1065.95153145608 0.015755769429 -1066.06046801124 -0.108936555161 -1066.07629679162 -0.015828780374 -1066.11083252898 -0.034535737359 -1066.11716482672 -0.006332297745 -1066.11763844994 -0.000473623219 -1066.11766856489 -0.000030114949 -1066.11767742512 -0.000008860235 -1066.11767832167 -0.000000896543 -1066.11773097777 -0.000052656100 -1066.11773105300 -0.000000075237 -1066.11773092212 0.000000130886 -1066.11773109649 -0.000000174370 -1066.11773110281 -0.000000006318 -1066.11773110299 -0.000000000184 -1066.11773110302 -0.000000000035 -1066.11773110303 -0.000000000006 -1066.11773110 18 1.062675147983e+03 -3.521068450808e+03 8.926111682317e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21019004. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21003516. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.58D-15 1.96D-09 XBig12= 3.11D+02 1.35D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.58D-15 1.96D-09 XBig12= 1.04D+02 2.73D+00. 48 vectors produced by pass 2 Test12= 5.58D-15 1.96D-09 XBig12= 1.41D+00 1.68D-01. 48 vectors produced by pass 3 Test12= 5.58D-15 1.96D-09 XBig12= 1.08D-03 5.05D-03. 31 vectors produced by pass 4 Test12= 5.58D-15 1.96D-09 XBig12= 1.17D-07 5.40D-05. 3 vectors produced by pass 5 Test12= 5.58D-15 1.96D-09 XBig12= 1.03D-11 4.22D-07. 1 vectors produced by pass 6 Test12= 5.58D-15 1.96D-09 XBig12= 2.48D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 227 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.563 3.115 101.883 -1.780 -2.633 56.029 221.549 4.447 255.524 -8.831 -9.046 87.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT290S 2018-01-11T01:03:54.000+01:00 -88.11560 -88.05671 -18.83121 -10.02808 -9.96932 -9.94455 -9.92081 -9.90738 -7.71652 -7.65884 -5.73932 -5.73425 -5.72707 -5.68206 -5.67561 -5.66960 -1.00521 -0.76436 -0.72661 -0.68689 -0.64895 -0.61356 -0.52267 -0.50910 -0.44823 -0.43582 -0.43444 -0.41943 -0.39928 -0.36463 -0.35382 -0.34329 -0.33063 -0.32340 -0.28894 -0.25126 -0.23974 -0.21335 -0.19788 -0.08064 -0.05557 -0.01148 0.00515 0.02387 0.09556 0.10736 0.11525 0.11819 0.13174 0.14766 0.15445 0.15982 0.17489 0.19468 0.21443 0.21727 0.24740 0.26206 0.26580 0.28633 0.29189 0.30103 0.31275 0.33190 0.35592 0.36582 0.37521 0.40018 0.44148 0.48723 0.52053 0.53950 0.55390 0.56147 0.58381 0.60539 0.62326 0.67906 0.71119 0.71924 0.73801 0.80839 0.81502 0.84977 0.91058 0.93497 1.03151 1.03647 1.03740 1.07570 1.08672 1.14371 1.16710 1.23289 1.31587 1.64513 5.10993 5.11142 5.12980 5.17208 5.18438 5.26921 7.30013 7.42965 22.35573 22.36780 22.48161 22.57294 22.67222 41.47121 191.52671 191.67396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O C C C C C H H H H H H H H 0.198007 0.067133 -0.150777 -0.746744 0.041324 -0.354847 -0.516781 -0.546679 0.265314 0.302700 0.253752 0.251570 0.247830 0.246094 0.224589 0.217514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S O C C C C C 0.198007 0.067133 -0.150777 -0.178729 0.295076 -0.354847 0.228713 -0.104575 0.00000 -2.66280150e-01 -1.42706480e+00 9.78939997e-02 1.29562704e+02 3.11496793e+00 1.01883256e+02 -1.78017862e+00 -2.63283408e+00 5.60285038e+01 -0.0014 -0.0013 0.0023 8.0951 10.4321 11.6101 43.4961 49.9054 101.5617 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 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 43.4010 49.8825 101.5596 125.9125 185.1570 215.6304 219.7261 284.1456 339.8011 393.9060 448.1160 494.0026 502.6775 565.8465 702.9853 859.6913 869.6976 937.1916 951.6672 970.2532 1013.2687 1092.9409 1109.4178 1144.5074 1176.6403 1217.0510 1255.5715 1290.0310 1408.4741 1427.2227 1435.5759 1456.2500 1457.9939 1651.8857 2993.4098 3005.0810 3091.4171 3098.0184 3101.2013 3126.2459 3148.8682 3202.4952 4.5048 4.7543 2.5553 2.6706 1.2310 3.5369 3.5474 3.1686 6.6156 2.3683 3.8825 9.5127 12.2535 2.8812 2.1373 8.2776 1.4692 2.0945 1.3354 6.0622 1.1542 1.2476 1.5663 1.4344 6.6000 1.3211 1.2131 1.2100 1.1081 1.1693 1.1801 1.0482 1.0501 4.5270 1.0298 1.0608 1.0609 1.1054 1.1017 1.0956 1.1031 1.1144 0.0050 0.0070 0.0155 0.0249 0.0249 0.0969 0.1009 0.1507 0.4501 0.2165 0.4593 1.3678 1.8243 0.5435 0.6223 3.6044 0.6547 1.0839 0.7126 3.3624 0.6982 0.8781 1.1358 1.1070 5.3837 1.1529 1.1268 1.1864 1.2952 1.4033 1.4329 1.3097 1.3152 7.2781 5.4369 5.6443 5.9736 6.2509 6.2429 6.3086 6.4445 6.7342 0.4994 2.8337 1.4020 4.8239 1.7989 5.6311 0.9287 4.6182 1.3207 4.2966 9.6641 12.0962 0.7352 18.5461 38.5550 90.4122 17.3653 9.1724 80.7454 170.3957 10.8995 0.0318 21.4989 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