Gaussian 09 GINC-KIMIK2031 CBGUSER 000266119 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.12679999999995 0 1 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3211.inp" -scrdir="/scratch/" chk=000266119.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 000266119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 3 4 5 11 6 9 10 7 10 12 8 13 14 9 15 16 17 18 19 20 21 22 23 1.6879 1.4409 1.4383 1.7327 1.4486 1.4542 1.4358 1.5335 1.5424 1.11 1.5366 1.1085 1.105 1.5345 1.1028 1.104 1.1016 1.1009 1.1025 1.1107 1.1022 1.1021 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 5 6 1 2 2 2 7 7 10 6 6 6 8 8 13 7 7 7 9 9 15 2 2 2 8 8 17 3 3 3 6 6 19 1 1 1 21 21 22 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 11 5 11 11 9 10 7 10 12 10 12 12 8 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 107.1404 106.7343 97.5072 119.1958 111.6198 112.0825 109.9768 118.3094 106.6702 105.6578 104.4749 115.0082 113.6395 110.4222 105.1859 112.7851 110.4353 112.5893 110.9853 104.9837 105.2615 111.2853 111.0482 111.7811 111.349 106.2218 108.0043 104.236 106.2463 113.812 113.4452 110.3594 108.9816 111.5587 103.7702 113.6098 109.8663 108.5934 113.3573 113.3892 112.761 106.1211 105.201 105.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 5 11 3 3 3 4 4 4 5 5 5 9 9 9 6 6 6 1 1 1 2 2 2 10 10 10 12 12 12 2 2 2 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 21 22 23 21 22 23 21 22 23 7 10 12 8 17 18 6 19 20 8 13 14 8 13 14 8 13 14 3 19 20 3 19 20 3 19 20 9 15 16 9 15 16 9 15 16 2 17 18 2 17 18 2 17 18 70.1556 -58.5832 -174.4056 118.9465 -119.9681 -0.4546 -129.2154 -8.13 111.3835 7.4232 128.5087 -111.9778 20.5994 -102.2366 141.2363 -10.3665 -131.7276 111.6704 -99.565 26.6839 143.4151 -22.3711 -145.4453 97.44 94.4089 -28.6653 -145.78 -136.9467 99.9791 -17.1355 -152.3068 82.6336 -39.2322 90.339 -34.7206 -156.5864 -39.8887 -164.9483 73.1859 15.8511 137.1217 -104.7682 139.0507 -99.6787 18.4314 -103.5944 17.6762 135.7863 -4.0423 111.1756 -121.5321 -124.9888 -9.7708 117.5215 116.3791 -128.4029 -1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4185 LenP2D= 14098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.33D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00135 0.00300 0.00598 0.01055 0.01407 0.02737 0.03102 0.04149 0.05003 0.05280 0.05471 0.05580 0.05698 0.05977 0.06507 0.06740 0.06894 0.06948 0.07022 0.07527 0.07988 0.08546 0.09529 0.10965 0.11397 0.11456 0.11990 0.13804 0.14100 0.14939 0.15846 0.16036 0.16600 0.17017 0.19387 0.21833 0.22145 0.23172 0.25326 0.27062 0.28294 0.28509 0.30174 0.30501 0.32444 0.32628 0.32702 0.33113 0.33139 0.33355 0.33378 0.33423 0.33455 0.33473 0.33533 0.33636 0.35369 0.36740 0.37671 0.41623 0.66346 0.87136 RFO step: Lambda=-1.45843044D-07. 1 2 3 0.00177232 0.00000201 0.00000000 0.00000246 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.55222 3.06011 3.06791 3.57822 2.81815 2.82156 2.80413 2.91677 2.91445 2.08632 2.93118 2.08467 2.08873 2.91706 2.08399 2.08809 2.09326 2.08602 2.09533 2.08802 2.07314 2.07625 2.07463 1.93802 1.88345 1.65060 2.08709 1.91310 1.94184 1.89570 1.98462 1.84414 1.84333 1.87565 2.01425 1.96541 1.91065 1.79426 1.97908 1.90703 1.98133 1.92063 1.88015 1.78574 1.96255 1.93036 1.95952 1.94043 1.88516 1.85588 1.88474 1.87937 1.94642 1.98606 1.90695 1.96389 1.92169 1.82003 1.94787 1.91628 1.88849 1.84951 1.85342 1.84500 1.97328 1.96305 1.96693 1.74251 -0.57636 -2.56756 1.09731 -3.08297 -0.98965 3.09149 -1.08878 1.00454 -0.84414 1.25878 -2.93109 0.23830 -1.90417 2.34055 0.18185 -1.90919 2.31674 -1.75251 0.43243 2.45483 -0.55827 -2.70455 1.48126 1.47109 -0.67519 -2.77257 -2.60081 1.53610 -0.56128 -2.96568 1.14693 -0.94702 1.28769 -0.88288 -2.97684 -0.95107 -3.12164 1.06759 0.65365 2.75954 -1.41451 2.79843 -1.37887 0.73026 -1.37617 0.72972 2.83885 -0.52184 1.52863 -2.58769 -2.62982 -0.57936 1.58751 1.53919 -2.69353 -0.52667 0.00013 -0.00021 0.00007 0.00001 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00049 -0.00027 0.00013 0.00007 0.00008 0.00003 -0.00009 -0.00002 0.00006 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00016 -0.00016 0.00015 -0.00004 0.00021 0.00003 -0.00010 -0.00019 0.00003 0.00001 -0.00007 -0.00001 -0.00001 0.00006 0.00005 -0.00005 -0.00007 0.00005 -0.00014 0.00013 -0.00012 0.00011 0.00002 0.00000 0.00011 -0.00011 0.00002 0.00002 -0.00002 -0.00010 0.00008 -0.00001 -0.00003 -0.00004 0.00020 -0.00012 0.00024 -0.00024 -0.00035 0.00009 0.00016 0.00002 0.00001 0.00006 0.00051 0.00083 0.00077 0.00236 0.00226 0.00245 0.00230 0.00219 0.00239 0.00246 0.00235 0.00254 -0.00049 -0.00049 -0.00053 0.00058 0.00067 0.00067 -0.00041 -0.00062 -0.00081 0.00020 0.00012 0.00003 0.00022 0.00014 0.00005 0.00027 0.00020 0.00011 -0.00187 -0.00170 -0.00149 -0.00190 -0.00173 -0.00152 -0.00192 -0.00175 -0.00154 0.00012 0.00010 0.00005 0.00012 0.00010 0.00006 0.00023 0.00021 0.00016 -0.00041 -0.00042 -0.00045 -0.00047 -0.00048 -0.00051 -0.00041 -0.00041 -0.00044 0.00039 -0.00018 0.00009 0.00004 -0.00002 0.00006 -0.00008 -0.00006 -0.00007 0.00001 0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00003 0.00004 0.00002 0.00003 0.00006 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00002 0.00008 -0.00011 0.00003 -0.00003 0.00013 -0.00004 -0.00003 -0.00003 -0.00006 0.00004 0.00000 0.00007 -0.00013 -0.00003 0.00010 -0.00001 0.00029 -0.00012 0.00010 -0.00021 0.00003 -0.00007 0.00003 -0.00009 0.00003 0.00006 0.00000 -0.00002 -0.00006 0.00032 0.00002 -0.00025 0.00007 -0.00009 0.00014 -0.00005 -0.00013 0.00002 -0.00005 0.00006 0.00074 0.00074 0.00084 0.00008 0.00015 0.00013 0.00007 0.00014 0.00012 0.00008 0.00015 0.00013 0.00039 0.00038 0.00037 -0.00079 -0.00082 -0.00076 -0.00033 -0.00045 -0.00040 0.00020 0.00019 0.00025 0.00021 0.00021 0.00027 0.00019 0.00019 0.00024 -0.00031 -0.00050 -0.00028 -0.00043 -0.00062 -0.00039 -0.00035 -0.00054 -0.00031 -0.00063 -0.00077 -0.00086 -0.00056 -0.00069 -0.00079 -0.00051 -0.00065 -0.00075 0.00085 0.00079 0.00080 0.00093 0.00086 0.00087 0.00115 0.00108 0.00109 0.00089 -0.00044 0.00022 0.00010 0.00006 0.00009 -0.00016 -0.00008 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00020 -0.00015 0.00019 -0.00002 0.00029 -0.00008 -0.00005 -0.00022 0.00017 -0.00004 -0.00010 -0.00005 -0.00008 0.00010 0.00005 0.00003 -0.00020 0.00002 -0.00004 0.00013 0.00018 -0.00001 0.00013 -0.00022 0.00013 -0.00018 0.00006 -0.00007 0.00001 -0.00004 0.00007 -0.00003 -0.00009 0.00028 0.00022 -0.00037 0.00032 -0.00032 -0.00020 0.00004 0.00003 0.00004 -0.00004 0.00012 0.00126 0.00156 0.00161 0.00244 0.00241 0.00257 0.00237 0.00234 0.00251 0.00253 0.00250 0.00267 -0.00010 -0.00011 -0.00016 -0.00021 -0.00016 -0.00009 -0.00074 -0.00108 -0.00121 0.00039 0.00032 0.00028 0.00043 0.00035 0.00032 0.00046 0.00038 0.00035 -0.00218 -0.00220 -0.00176 -0.00233 -0.00235 -0.00192 -0.00227 -0.00229 -0.00186 -0.00051 -0.00066 -0.00081 -0.00043 -0.00059 -0.00074 -0.00028 -0.00044 -0.00059 0.00044 0.00036 0.00034 0.00045 0.00038 0.00036 0.00074 0.00067 0.00065 3.55311 3.05967 3.06813 3.57832 2.81822 2.82165 2.80396 2.91669 2.91444 2.08633 2.93123 2.08466 2.08871 2.91705 2.08401 2.08808 2.09326 2.08604 2.09538 2.08805 2.07318 2.07622 2.07463 1.93782 1.88331 1.65079 2.08707 1.91339 1.94176 1.89565 1.98440 1.84430 1.84329 1.87555 2.01420 1.96533 1.91075 1.79431 1.97911 1.90683 1.98135 1.92059 1.88028 1.78592 1.96254 1.93049 1.95930 1.94056 1.88498 1.85594 1.88466 1.87938 1.94638 1.98613 1.90692 1.96379 1.92197 1.82025 1.94751 1.91660 1.88817 1.84930 1.85346 1.84502 1.97333 1.96301 1.96704 1.74377 -0.57480 -2.56596 1.09974 -3.08056 -0.98707 3.09387 -1.08644 1.00705 -0.84160 1.26128 -2.92842 0.23820 -1.90428 2.34040 0.18163 -1.90934 2.31665 -1.75325 0.43135 2.45363 -0.55788 -2.70423 1.48154 1.47152 -0.67484 -2.77225 -2.60035 1.53648 -0.56094 -2.96786 1.14474 -0.94879 1.28536 -0.88523 -2.97875 -0.95334 -3.12393 1.06573 0.65315 2.75888 -1.41533 2.79800 -1.37946 0.72952 -1.37645 0.72928 2.83826 -0.52140 1.52899 -2.58735 -2.62937 -0.57898 1.58787 1.53993 -2.69286 -0.52602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000026 0.004734 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422215e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 3 4 5 11 6 9 10 7 10 12 8 13 14 9 15 16 17 18 19 20 21 22 23 1.8798 1.6193 1.6235 1.8935 1.4913 1.4931 1.4839 1.5435 1.5423 1.104 1.5511 1.1032 1.1053 1.5436 1.1028 1.105 1.1077 1.1039 1.1088 1.1049 1.0971 1.0987 1.0978 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 5 6 1 2 2 2 7 7 10 6 6 6 8 8 13 7 7 7 9 9 15 2 2 2 8 8 17 3 3 3 6 6 19 1 1 1 21 21 22 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 11 5 11 11 9 10 7 10 12 10 12 12 8 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 111.0405 107.9139 94.5725 119.5816 109.6126 111.2593 108.6155 113.7103 105.6613 105.6151 107.4671 115.408 112.6094 109.4723 102.8035 113.3932 109.2646 113.5218 110.0439 107.7248 102.3153 112.4459 110.6017 112.2723 111.1785 108.0118 106.3341 107.9875 107.68 111.5219 113.7928 109.2604 112.5223 110.1046 104.2798 111.6049 109.7949 108.2025 105.9689 106.193 105.7105 113.0608 112.4747 112.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 5 11 3 3 3 4 4 4 5 5 5 9 9 9 6 6 6 1 1 1 2 2 2 10 10 10 12 12 12 2 2 2 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 21 22 23 21 22 23 21 22 23 7 10 12 8 17 18 6 19 20 8 13 14 8 13 14 8 13 14 3 19 20 3 19 20 3 19 20 9 15 16 9 15 16 9 15 16 2 17 18 2 17 18 2 17 99.8385 -33.023 -147.1106 62.871 -176.6409 -56.7026 177.1296 -62.3823 57.556 -48.3654 72.1226 -167.9391 13.6536 -109.1008 134.1039 10.419 -109.3883 132.7396 -100.4115 24.7762 140.6516 -31.9866 -154.9593 84.8698 84.2872 -38.6856 -158.8565 -149.0154 88.0118 -32.1591 -169.921 65.7145 -54.2603 73.7791 -50.5854 -170.5602 -54.4922 -178.8568 61.1684 37.4515 158.1101 -81.0457 160.338 -79.0034 41.8409 -78.8486 41.8101 162.6543 -29.899 87.5841 -148.2639 -150.6778 -33.1947 90.9574 88.1891 -154.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851102 0.000000 1.687865 3.592349 0.000000 1.440877 4.833574 2.521608 0.000000 1.438252 5.335927 2.513050 2.483235 0.000000 3.542898 1.448639 2.425122 3.436687 4.248896 0.000000 3.756341 2.392642 3.295534 3.099735 4.425938 1.533510 0.000000 4.918989 2.418439 4.424435 4.370383 5.244145 2.438744 1.536641 0.000000 5.495604 1.454233 4.557078 5.274035 5.780206 2.377559 2.440738 1.534472 0.000000 2.684987 2.384013 1.435845 3.180466 3.069937 1.542370 2.594294 3.342125 3.242190 0.000000 1.732714 6.090049 2.572039 2.630242 2.635265 4.769977 5.181373 6.488058 6.959239 3.950496 0.000000 3.798809 2.033369 2.549996 3.680999 4.769118 1.110029 2.224623 3.332712 3.202391 2.192231 4.673483 0.000000 3.042995 3.311034 3.090383 2.198658 3.664232 2.212913 1.108472 2.213266 3.335722 2.707159 4.557413 2.869948 0.000000 4.344235 2.970185 3.931589 3.456758 5.227232 2.180848 1.105040 2.190575 3.071196 3.468657 5.562692 2.384193 1.755907 0.000000 5.780790 3.211414 5.380610 5.028918 6.177837 3.308269 2.192688 1.102837 2.196981 4.386458 7.311967 4.019285 2.835438 2.354094 0.000000 4.852631 3.150604 4.610397 4.375337 4.890857 3.079125 2.190616 1.104043 2.192487 3.529835 6.534802 4.099805 2.381781 3.012295 1.765061 0.000000 6.473016 2.028858 5.465816 6.164828 6.847465 3.139685 3.158307 2.221060 1.101614 4.203625 7.869956 3.718790 4.161664 3.478120 2.394770 3.005088 0.000000 5.752502 2.054891 4.828813 5.728815 5.776609 3.021288 3.230151 2.216042 1.100903 3.409874 7.266187 3.946683 3.926744 4.033322 2.949131 2.374566 1.808149 0.000000 2.741124 2.871423 2.107263 3.217334 2.646070 2.226325 2.751833 3.166421 3.264664 1.102507 4.264248 3.123336 2.627183 3.793907 4.250937 3.001214 4.340806 3.192557 0.000000 3.492812 2.473732 2.013589 4.206187 3.727561 2.185614 3.504590 4.038255 3.518051 1.110709 4.491651 2.620610 3.779372 4.330369 5.087941 4.258105 4.382519 3.500136 1.797248 0.000000 2.394075 6.921029 3.343131 3.438809 2.733471 5.663543 6.086394 7.297389 7.750983 4.649458 1.102234 5.655368 5.400340 6.555089 8.163198 7.221821 8.712633 7.941349 4.809171 5.086261 0.000000 2.394394 6.655650 3.351159 2.725949 3.439094 5.259480 5.472562 6.874740 7.490165 4.703475 1.102116 5.049143 4.799975 5.661325 7.580425 6.979831 8.343161 7.916115 5.049615 5.347625 1.761873 0.000000 2.388846 5.915170 2.469143 3.327511 3.335915 4.687438 5.381508 6.712149 6.969433 3.897631 1.105493 4.402292 4.964613 5.720436 7.563022 6.892007 7.815096 7.295774 4.447289 4.219848 1.753863 1.754568 0.000000 2.3005078 0.5169338 0.4881618 -9.95375 -9.94994 -9.94489 -9.93286 -9.89732 -9.88968 -7.95361 -5.97300 -5.97091 -5.96909 -1.12444 -0.98917 -0.97237 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41.49288 41.54072 41.55326 191.44312 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|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 -88.35152 -18.79813 -18.76785 -18.76756 -18.74930 -9.95375 -9.94994 -9.94489 -9.93286 -9.89732 -9.88968 -7.95361 -5.97300 -5.97091 -5.96909 -1.12444 -0.98917 -0.97237 -0.94237 -0.77114 -0.71033 -0.69629 -0.64075 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74093 1.22756 0.97439 1.00734 1.18552 0.28979 1.79987 1.79840 1.80097 0.20818 0.20853 0.20747 0.75024 0.72699 0.76085 0.43074 0.37558 0.25405 1.13235 0.85940 0.94415 0.89347 1.04123 1.13979 1.24853 0.23593 0.38296 0.39691 1.13240 0.85931 0.94002 0.93392 1.06991 1.09735 1.26062 0.31248 0.38103 0.47539 1.13252 0.85906 0.95674 1.01730 1.15776 1.08553 1.17384 0.41767 0.34187 0.41320 1.13253 0.85904 0.95955 1.01377 1.22164 1.22279 0.96947 0.46678 0.43877 0.26189 1.17448 0.81403 0.75335 0.51920 0.77340 0.87095 0.90329 -0.01135 0.07053 0.13504 1.17425 0.81422 0.72542 0.64100 0.90160 0.87502 0.90729 0.16109 0.11505 0.18230 1.17427 0.81427 0.72707 0.61047 0.88674 0.88619 0.90488 0.16704 0.12647 0.18696 1.17442 0.81420 0.75040 0.58359 0.86942 0.80945 0.91455 0.12815 0.08597 0.16971 1.17443 0.81408 0.75501 0.61771 0.71965 0.98384 0.88981 0.02615 0.24835 0.12555 1.17403 0.81432 0.73049 0.78421 0.88635 0.97764 0.95026 0.12917 0.21172 0.17862 0.51543 0.23497 0.50513 0.20920 0.51487 0.25666 0.51475 0.24566 0.51543 0.25096 0.51909 0.26540 0.52062 0.26995 0.51298 0.24941 0.50798 0.23203 0.49553 0.21095 0.49571 0.21177 0.49301 0.19051 -1.6230 0.3662 1.4861 2.2308 -58.7633 -81.3416 -74.5744 -8.6638 -9.9726 -0.2367 12.7964 -9.7818 -3.0146 -8.6638 -9.9726 -0.2367 -61.6347 4.9714 -4.6915 -10.7308 -9.9048 21.1828 1.5911 7.4627 -7.9067 -0.6221 -2031.6945 -458.1205 -295.0199 -135.6271 -4.8566 -117.1618 20.2206 61.6361 13.0996 -493.1625 -430.6557 -124.1682 -8.8335 28.8376 -35.6640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963528 0.000000 1.879756 3.758827 0.000000 1.619340 5.444034 2.888163 0.000000 1.623467 5.011219 2.836631 2.802416 0.000000 3.726886 1.491301 2.516680 4.086113 4.144643 0.000000 3.712244 2.418489 3.231708 3.539453 4.079103 1.543489 0.000000 4.460234 2.430761 4.199277 4.486219 4.246114 2.418560 1.551115 0.000000 5.414027 1.493103 4.663451 5.691959 5.188841 2.423821 2.410433 1.543643 0.000000 2.824648 2.416759 1.483881 3.765924 3.093241 1.542258 2.608380 3.210319 3.356022 0.000000 1.893512 6.437317 2.772432 2.875077 2.906935 5.189507 5.450541 6.301660 7.115555 4.076569 0.000000 4.194973 2.105056 2.729247 4.426776 4.922345 1.104034 2.216190 3.363563 3.236088 2.175466 5.411113 0.000000 2.926245 3.377158 2.926477 2.483565 3.477165 2.225174 1.103158 2.233546 3.399397 2.783947 4.691003 2.789399 0.000000 4.585119 2.867440 4.029814 4.135357 5.118765 2.174814 1.105309 2.191550 2.801938 3.513568 6.240659 2.401660 1.783565 0.000000 5.194518 3.363926 5.151447 4.946502 4.961954 3.392175 2.219990 1.102801 2.211199 4.278476 7.076710 4.217293 2.736525 2.463048 0.000000 3.997591 2.933250 4.024981 4.256085 3.433938 2.838649 2.198427 1.104971 2.199145 3.077885 5.831327 3.906273 2.489855 3.094332 1.786260 0.000000 6.304016 2.116095 5.501351 6.393844 6.201773 3.072081 2.903277 2.205545 1.107706 4.264725 8.014878 3.624295 3.960866 2.870937 2.439398 3.091300 0.000000 5.887265 2.109269 5.201342 6.359594 5.378908 3.229751 3.361826 2.230752 1.103875 3.793252 7.546275 4.104620 4.241273 3.877081 2.808833 2.446603 1.803397 0.000000 2.767881 2.727510 2.135993 3.835703 2.432247 2.206197 2.829842 2.937939 3.245603 1.108803 4.183616 3.109274 2.927710 3.887152 3.983973 2.446976 4.295706 3.441915 0.000000 3.642888 2.602276 2.057086 4.739419 3.847050 2.180281 3.540338 4.037474 3.804501 1.104930 4.529481 2.517824 3.848368 4.335667 5.133603 3.927376 4.671122 4.083813 1.793245 0.000000 2.435553 6.428386 2.884612 3.762234 3.005282 5.339328 5.836467 6.555407 7.194102 4.012295 1.097060 5.600556 5.226342 6.707828 7.426188 6.009789 8.155689 7.497808 4.056462 4.233576 0.000000 2.439854 7.302844 3.754068 3.078060 3.193491 6.051179 6.106029 6.875557 7.837113 4.990363 1.098707 6.338035 5.232293 6.888844 7.547035 6.329209 8.740963 8.246534 4.951545 5.525998 1.831661 0.000000 2.432372 6.556008 2.816424 3.031597 3.776065 5.214296 5.539776 6.608937 7.363003 4.276382 1.097849 5.210924 4.801862 6.183448 7.382224 6.307994 8.172911 7.911300 4.643901 4.674313 1.824732 1.828460 0.000000 1.9462314 0.5140587 0.4825092 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4176 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.297940401324 -933.327170384147 -0.029229982823 -933.638901517165 -0.311731133018 -932.872879016469 0.766022500696 -933.707947762425 -0.835068745955 -933.789461887682 -0.081514125258 -933.791210239796 -0.001748352114 -933.791332926259 -0.000122686463 -933.791453621833 -0.000120695574 -933.791457390785 -0.000003768952 -933.791217811503 0.000239579283 -933.791217967036 -0.000000155533 -933.791218019210 -0.000000052174 -933.791218098688 -0.000000079478 -933.791218109174 -0.000000010485 -933.791218110026 -0.000000000852 -933.791218110039 -0.000000000014 -933.791218110075 -0.000000000036 -933.791218110072 0.000000000003 -933.791218110 19 9.320855775471e+02 -3.831274538503e+03 1.150138495223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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. -6.38529888e-01 1.44084564e-01 5.84669371e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034265531 0.095927395 0.056323327 0.006289823 0.014736452 0.005264662 -0.001695839 0.050409429 0.018487402 0.085339551 -0.142290349 0.098559063 -0.041961469 -0.030074425 -0.191318385 -0.004810797 0.006498791 -0.000414617 -0.007726654 -0.011828793 0.012248410 0.005743326 -0.010906281 -0.007418173 0.010478402 0.006789559 -0.004158612 0.013918201 0.012025679 -0.000568033 -0.066223077 0.032977063 0.043735998 -0.007182589 -0.004096165 -0.003799646 0.002863035 0.004355607 0.000472939 0.001554051 0.002684004 -0.000124065 0.000285336 0.000231672 0.000367402 -0.000588908 0.001164144 -0.001033246 0.005065984 -0.003983827 -0.004203298 0.005441792 -0.004009543 -0.005298408 0.001462328 -0.003188771 -0.003095037 0.003665826 -0.005027087 0.001155055 0.006471029 -0.003895879 -0.007093073 0.008048431 -0.005521955 -0.003398895 0.007827750 -0.002976721 -0.004690772 0.191318385 0.038518557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.881697798174 -933.881780173514 -0.000082375340 -933.881745109993 0.000035063521 -933.881780414071 -0.000035304078 -933.881782354680 -0.000001940609 -933.881938973962 -0.000156619282 -933.881938676715 0.000000297247 -933.881938975214 -0.000000298499 -933.881939147118 -0.000000171903 -933.881939173164 -0.000000026047 -933.881939178387 -0.000000005222 -933.881939178730 -0.000000000343 -933.881939178746 -0.000000000016 -933.881939178745 0.000000000001 -933.881939179 14 9.303647669090e+02 -3.767842985400e+03 1.119904077994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.320864 -18.811166 -18.793822 -18.791079 -18.757042 -9.971663 -9.953238 -9.949657 -9.938494 -9.900778 -9.897867 -7.911920 -5.931677 -5.930380 -5.929002 -1.006124 -0.931171 -0.920986 -0.905357 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74109 1.22731 0.97804 1.00542 1.17249 0.51850 1.79777 1.79573 1.79613 0.20979 0.20976 0.20819 0.70047 0.67418 0.69871 0.51998 0.43782 0.26690 1.13244 0.85933 0.94978 0.91063 1.09620 1.10637 1.18814 0.30603 0.36539 0.36123 1.13270 0.85907 0.96611 0.94879 1.10455 0.98440 1.21570 0.36211 0.37081 0.45653 1.13289 0.85888 0.98259 1.01968 1.20278 1.03198 1.01906 0.48829 0.38656 0.38558 1.13289 0.85888 0.98235 1.02087 1.21543 1.19789 0.83946 0.50692 0.47792 0.29017 1.17450 0.81407 0.75073 0.53061 0.77986 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2.98846129e-01 1.44293861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2228 0.7596 0.3668 2.3775 -56.0037 -82.3887 -77.6778 -8.7482 -3.5156 1.6125 16.0197 -10.3653 -5.6544 -8.7482 -3.5156 1.6125 -84.8055 19.7970 -35.1845 -15.2206 -16.5108 2.4932 0.8603 16.2481 -15.1398 3.2733 -1947.9446 -546.9910 -374.1566 -184.5648 85.7870 -173.5720 42.2983 136.4635 39.4588 -498.3073 -419.2473 -166.5244 10.5864 64.5863 -59.5272 0 -933.8819392 6.435E-9 5.273E-5 11.9102555,-7.7063508,-4.2039046,-6.5040797,-2.6137264,1.1988774 C01 [X(C6H12O4S1)] -0.8745318 0.2988461 0.1442939 @ -0.000035512 -0.000221634 0.000203879 -0.000015335 0.000057590 -0.000006350 0.000118220 0.000107588 0.000005559 -0.000038863 0.000131327 -0.000147426 0.000029375 -0.000028776 -0.000058850 -0.000007800 -0.000028132 -0.000010798 -0.000031077 -0.000019275 0.000027094 -0.000017260 0.000035532 0.000017594 0.000029094 -0.000047807 -0.000011670 -0.000064433 0.000017436 0.000053383 -0.000029179 -0.000033402 0.000005611 0.000008446 0.000011340 -0.000002143 -0.000003598 0.000014215 -0.000003534 -0.000007695 0.000026125 0.000003950 0.000017619 0.000006473 0.000010585 0.000026722 -0.000034711 0.000012152 -0.000001575 0.000013534 -0.000002813 0.000004027 0.000000030 -0.000007485 0.000024096 0.000002665 -0.000023111 -0.000015705 -0.000004864 -0.000038468 0.000001171 -0.000009454 -0.000014923 0.000010289 -0.000003699 0.000003438 -0.000001027 0.000007899 -0.000015673 168.12679999999995 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266119 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.12679999999995 0 1 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4243.inp" -scrdir="/scratch/" chk=000266119-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 000266119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000321 0.000085 0.108583 0.035707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.6921635151 142 324 142 48 48 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963529 0.000000 1.879757 3.758827 0.000000 1.619341 5.444035 2.888163 0.000000 1.623467 5.011218 2.836631 2.802417 0.000000 3.726886 1.491302 2.516679 4.086114 4.144643 0.000000 3.712244 2.418490 3.231708 3.539453 4.079102 1.543490 0.000000 4.460234 2.430761 4.199277 4.486219 4.246113 2.418561 1.551115 0.000000 5.414027 1.493102 4.663450 5.691959 5.188841 2.423821 2.410433 1.543643 0.000000 2.824648 2.416759 1.483881 3.765924 3.093240 1.542258 2.608380 3.210318 3.356022 0.000000 1.893512 6.437318 2.772432 2.875078 2.906935 5.189507 5.450541 6.301660 7.115555 4.076569 0.000000 4.194973 2.105056 2.729247 4.426776 4.922344 1.104034 2.216190 3.363563 3.236088 2.175466 5.411114 0.000000 2.926245 3.377158 2.926477 2.483565 3.477165 2.225174 1.103157 2.233546 3.399397 2.783946 4.691003 2.789399 0.000000 4.585120 2.867440 4.029814 4.135357 5.118765 2.174814 1.105309 2.191551 2.801937 3.513567 6.240659 2.401660 1.783565 0.000000 5.194518 3.363926 5.151447 4.946502 4.961954 3.392175 2.219990 1.102801 2.211199 4.278475 7.076710 4.217293 2.736525 2.463049 0.000000 3.997591 2.933250 4.024981 4.256085 3.433938 2.838650 2.198427 1.104971 2.199144 3.077884 5.831327 3.906273 2.489855 3.094332 1.786260 0.000000 6.304017 2.116095 5.501351 6.393844 6.201773 3.072082 2.903277 2.205545 1.107706 4.264725 8.014878 3.624296 3.960866 2.870937 2.439399 3.091300 0.000000 5.887265 2.109268 5.201342 6.359594 5.378907 3.229751 3.361826 2.230752 1.103875 3.793252 7.546275 4.104620 4.241273 3.877081 2.808834 2.446603 1.803397 0.000000 2.767881 2.727511 2.135993 3.835703 2.432246 2.206198 2.829842 2.937940 3.245603 1.108803 4.183616 3.109275 2.927710 3.887153 3.983973 2.446976 4.295707 3.441915 0.000000 3.642888 2.602276 2.057086 4.739419 3.847049 2.180280 3.540338 4.037474 3.804500 1.104930 4.529481 2.517824 3.848367 4.335666 5.133603 3.927375 4.671122 4.083812 1.793245 0.000000 2.435553 6.428386 2.884613 3.762235 3.005282 5.339328 5.836467 6.555407 7.194102 4.012296 1.097060 5.600557 5.226342 6.707829 7.426188 6.009789 8.155690 7.497807 4.056462 4.233576 0.000000 2.439854 7.302844 3.754068 3.078060 3.193492 6.051180 6.106029 6.875557 7.837113 4.990363 1.098706 6.338035 5.232293 6.888844 7.547035 6.329209 8.740963 8.246534 4.951545 5.525998 1.831661 0.000000 2.432372 6.556009 2.816424 3.031597 3.776065 5.214296 5.539776 6.608937 7.363003 4.276382 1.097850 5.210924 4.801862 6.183448 7.382224 6.307994 8.172911 7.911300 4.643901 4.674313 1.824732 1.828460 0.000000 C6H12O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,9,10,6,4,5,2,3,1/E:(7,8)/CRV:7.1,8.1/rA:23SOOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s7;s2s8;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9462311 0.5140587 0.4825092 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= 4465 NPrTT= 22002 LenC2= 4176 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.346502507537 -933.440884961851 -0.094382454314 -933.197749827266 0.243135134585 -933.119113932564 0.078635894702 -933.118972347612 0.000141584952 -933.209307360806 -0.090335013193 -933.333966851361 -0.124659490556 -930.176480707720 3.157486143641 -933.617287469673 -3.440806761953 -933.822378404958 -0.205090935285 -933.872901408498 -0.050523003539 -933.872997092931 -0.000095684433 -933.881286888121 -0.008289795190 -933.881857919871 -0.000571031750 -933.881905566243 -0.000047646372 -933.881908309651 -0.000002743408 -933.881909179949 -0.000000870298 -933.881909204491 -0.000000024542 -933.881909210098 -0.000000005607 -933.881909210270 -0.000000000172 -933.881909210294 -0.000000000024 -933.881909210 21 9.303647886690e+02 -3.767843105073e+03 1.119904243678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 1.94D+02 7.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 2.43D+02 3.76D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 7.30D-01 1.91D-01. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 2.68D-04 2.27D-03. 41 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 3.84D-08 2.27D-05. 5 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 2.31D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 3.69D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.888 -0.588 93.118 4.593 -1.514 88.215 190.993 -19.695 212.064 13.702 -6.541 215.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.800S Sun Mar 4 10:10:21 2018 -88.32087 -18.81116 -18.79382 -18.79109 -18.75703 -9.97167 -9.95323 -9.94965 -9.93849 -9.90078 -9.89786 -7.91192 -5.93168 -5.93038 -5.92901 -1.00612 -0.93117 -0.92098 -0.90536 -0.74240 -0.71127 -0.68774 -0.62712 -0.58754 -0.53460 -0.51623 -0.48881 -0.45708 -0.44967 -0.44460 -0.43440 -0.42122 -0.40493 -0.39598 -0.38354 -0.37420 -0.35508 -0.34184 -0.31237 -0.30761 -0.29505 -0.27693 -0.27131 -0.27015 -0.26597 -0.26092 -0.24928 -0.19867 -0.13054 -0.07064 -0.02426 0.00370 0.03935 0.07393 0.08777 0.09424 0.10776 0.11467 0.11779 0.12783 0.13264 0.13463 0.13876 0.15582 0.17413 0.19007 0.20350 0.21088 0.21445 0.21852 0.22201 0.23062 0.23263 0.24406 0.27047 0.27561 0.28632 0.31309 0.32957 0.34849 0.35613 0.38997 0.39671 0.40766 0.43221 0.44812 0.45260 0.46591 0.46747 0.49310 0.50835 0.57399 0.61558 0.62195 0.63400 0.69232 0.70738 0.72159 0.73853 0.76332 0.80870 0.82612 0.84926 0.88703 0.88883 0.90226 0.94173 0.96234 0.97692 1.00439 1.01236 1.02258 1.04024 1.06218 1.07593 1.08788 1.13537 1.14339 1.17677 1.20969 1.26512 1.27402 1.35108 1.36851 1.47171 1.64311 1.74660 5.01824 5.04763 5.11200 7.20276 22.42675 22.48695 22.51795 22.59603 22.61479 22.66245 41.37226 41.39087 41.46710 41.54097 191.41996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C H H H H H H H H H H H H 1.041651 -0.275665 -0.400798 -0.508248 -0.522805 -0.018130 -0.477765 -0.479425 -0.291922 -0.357926 -0.723560 0.240115 0.270583 0.224180 0.235912 0.239084 0.204326 0.219588 0.258791 0.256140 0.288297 0.284073 0.293506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O C C C C C C 1.041651 -0.275665 -0.400798 -0.508248 -0.522805 0.221985 0.016998 -0.004430 0.131992 0.157006 0.142316 0.00000 -8.24130047e-01 -4.41474168e-01 -3.26725243e-02 1.28888241e+02 -5.88232852e-01 9.31183958e+01 4.59273543e+00 -1.51418913e+00 8.82147967e+01 -22.8226 -12.2203 -7.1540 -0.0009 0.0011 0.0014 20.7177 28.3938 72.9698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5429 26.6170 72.9644 89.3502 148.2836 159.4609 192.7478 201.1260 235.5669 241.5847 278.8454 331.9635 354.3063 394.8122 438.1241 496.3802 588.9115 603.0619 686.0601 808.6692 820.8575 831.8631 851.3380 885.8963 894.8807 909.4716 914.2790 982.5689 991.3456 997.1646 1021.8712 1037.5116 1078.6310 1126.7598 1144.1060 1170.5039 1211.7701 1230.1211 1258.3347 1303.7373 1316.7160 1318.9476 1324.7218 1336.3354 1360.2760 1415.4670 1416.8943 1441.6700 1473.0073 1479.3304 1490.8607 2984.5694 2985.2396 3012.9745 3016.7059 3040.3838 3043.4643 3060.8009 3067.4465 3079.9144 3093.6732 3188.6334 3197.9573 3.7157 4.7006 6.4843 3.1704 2.9552 1.1056 3.4624 4.9467 2.8117 3.1223 7.7582 8.6120 5.2337 2.9590 3.3317 7.3522 1.9761 8.5341 5.1818 2.4078 2.6880 11.6075 2.2776 1.7019 5.6758 3.0605 2.7710 1.7766 1.9786 1.4177 3.3861 1.8783 1.5577 1.5113 1.3378 1.6970 1.2126 1.3184 1.2380 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