Gaussian 09 GINC-KIMIK2064 CBGUSER 000174699 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.15769999999986 0 1 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23859.inp" -scrdir="/scratch/" chk=000174699.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174699 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 3 4 5 8 8 8 9 10 10 11 11 12 13 14 15 15 15 16 16 16 2 5 6 7 9 12 16 14 26 9 11 14 10 12 17 13 18 13 19 15 20 21 22 23 24 25 1.6435 1.6325 1.4512 1.4515 1.3628 1.3611 1.4267 1.2462 0.9859 1.3949 1.3948 1.4563 1.3951 1.3949 1.0871 1.3948 1.0865 1.3949 1.0847 1.5238 1.0933 1.0926 1.0943 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 12 1 9 9 11 2 2 8 9 9 12 8 8 13 3 3 10 11 11 12 4 4 8 14 14 14 20 20 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 9 16 26 11 14 14 8 10 10 12 17 17 13 18 18 10 13 13 12 19 19 8 15 15 20 21 22 21 22 22 23 24 25 24 25 25 103.8647 109.0196 107.6098 107.9022 107.3545 119.9361 118.9236 117.067 115.272 120.0119 120.8917 119.0961 120.8939 119.112 119.9939 119.9928 120.1154 119.8917 119.9916 121.6418 118.3614 119.9866 120.0121 120.0012 120.0086 116.1763 123.8149 121.3791 118.4135 120.2074 110.833 109.628 108.9807 110.4589 107.4042 109.489 107.1711 111.5582 111.5578 106.965 106.9652 112.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 2 6 7 1 1 16 16 12 12 12 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 9 9 17 17 8 8 18 18 3 3 10 10 4 4 4 8 8 8 1 1 1 1 1 1 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 2 2 2 5 5 5 9 9 12 12 16 16 16 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 26 26 26 8 10 10 13 23 24 25 2 10 2 10 13 18 13 18 4 15 4 15 12 17 12 17 3 13 3 13 12 19 12 19 11 19 11 19 20 21 22 20 21 22 -174.8354 -60.0019 71.5437 -46.6104 -162.2356 67.1936 89.8521 -89.9947 -179.9227 -0.0059 -179.9694 63.258 -63.1967 -179.8442 0.0014 -0.0582 179.7873 -0.0052 -179.1588 -179.795 1.0514 30.1924 -149.7896 -150.0197 29.9983 179.8534 -0.2844 0.0051 179.8673 179.909 -0.0078 0.0465 -179.8703 0.0026 -179.8129 179.1837 -0.6318 -179.9129 -0.1121 0.0039 179.8046 -146.8335 90.974 -28.8435 33.1491 -89.0434 151.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6507 LenP2D= 21409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00208 0.01151 0.01314 0.01418 0.01918 0.02142 0.02155 0.02157 0.02166 0.02172 0.02192 0.02203 0.02253 0.03402 0.04111 0.06125 0.07065 0.07668 0.09810 0.10084 0.10762 0.13139 0.15607 0.15950 0.16000 0.16003 0.16018 0.16031 0.16081 0.16118 0.16451 0.16923 0.17630 0.19354 0.20222 0.22575 0.23587 0.24542 0.24659 0.24834 0.25360 0.26407 0.29886 0.30574 0.33658 0.34152 0.34209 0.34343 0.34365 0.34631 0.34737 0.35160 0.35190 0.35311 0.35799 0.38597 0.41079 0.41569 0.43365 0.45827 0.46221 0.46977 0.47761 0.50832 0.52719 0.54719 0.59164 0.65525 0.85005 0.95148 2.92056 RFO step: Lambda=-9.56889521D-07. 1 2 3 0.00179806 0.00000295 0.00000000 0.00000171 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.83779 3.27826 3.04729 3.02198 2.60837 2.62078 2.77978 2.42538 2.05935 2.73939 2.68861 2.79399 2.66532 2.67414 2.06582 2.65443 2.06795 2.68940 2.06559 2.87579 2.09165 2.08434 2.07852 2.07621 2.09035 2.08999 1.64561 1.86435 1.88316 1.96919 1.92931 2.10988 2.01382 2.06723 1.88034 2.04415 2.15774 2.08125 2.11308 2.06417 2.10118 2.10675 2.08489 2.09145 2.14089 2.08108 2.06083 2.01415 2.17663 2.09234 2.07979 2.08754 2.11585 2.16718 2.02810 2.08779 1.93015 1.95559 1.89291 1.88308 1.88311 1.91776 1.82966 1.93765 1.93675 1.91729 1.91735 1.92314 -1.76583 0.24843 2.54162 0.40708 -1.51741 2.34312 1.73085 -1.51504 3.13661 -0.01797 -3.13111 1.08280 -1.06221 2.98941 -0.04569 -0.14094 3.10714 0.05517 -3.11671 -3.09715 0.01416 -0.37838 2.77982 2.77468 -0.35030 -3.02843 0.09774 0.00961 3.13578 -3.13405 0.01986 0.02303 -3.10625 -0.02731 3.10942 -3.13896 -0.00222 -3.13958 0.00695 -0.01153 3.13500 -1.82810 2.35347 0.23357 1.29817 -0.80344 -2.92334 0.00013 -0.00015 0.00001 0.00012 -0.00028 0.00007 0.00010 0.00005 0.00029 -0.00004 0.00003 -0.00011 0.00010 0.00005 0.00000 0.00007 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00004 0.00009 -0.00015 0.00006 0.00006 -0.00009 0.00020 -0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00008 -0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00010 0.00005 0.00005 -0.00012 0.00012 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00009 -0.00006 0.00009 -0.00004 -0.00004 -0.00009 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00188 0.00017 -0.00020 -0.00016 -0.00052 0.00005 0.00012 -0.00004 0.00092 -0.00007 0.00020 -0.00022 0.00013 0.00005 -0.00003 0.00008 -0.00008 -0.00008 0.00002 0.00014 -0.00002 -0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00063 0.00029 -0.00075 0.00004 0.00038 -0.00041 0.00069 0.00006 -0.00133 0.00009 -0.00002 -0.00008 0.00034 -0.00031 0.00003 -0.00007 0.00006 0.00001 -0.00019 0.00033 -0.00015 -0.00001 -0.00002 0.00003 0.00013 -0.00009 -0.00004 -0.00007 -0.00024 0.00031 -0.00026 0.00022 -0.00005 0.00005 0.00016 -0.00012 -0.00003 -0.00002 -0.00007 -0.00002 -0.00004 0.00017 0.00070 0.00104 0.00021 -0.00046 -0.00110 -0.00092 -0.00223 -0.00157 -0.00052 -0.00015 -0.00044 -0.00039 -0.00054 0.00074 0.00008 0.00188 0.00123 -0.00017 -0.00039 -0.00126 -0.00148 -0.00046 -0.00051 0.00070 0.00066 -0.00035 -0.00022 0.00032 0.00045 -0.00032 -0.00066 -0.00045 -0.00079 -0.00016 -0.00042 0.00005 -0.00020 0.00020 0.00046 0.00058 0.00083 -0.00069 -0.00071 -0.00066 -0.00064 -0.00067 -0.00062 0.00077 -0.00056 0.00002 0.00014 -0.00030 0.00006 0.00013 0.00021 0.00079 0.00015 -0.00008 -0.00024 0.00020 0.00003 0.00001 -0.00002 0.00009 0.00004 0.00002 -0.00011 0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00014 0.00023 -0.00083 0.00018 0.00036 -0.00011 0.00031 -0.00010 0.00098 0.00022 -0.00006 -0.00017 0.00038 -0.00012 -0.00032 0.00011 -0.00012 0.00001 0.00001 -0.00017 0.00016 -0.00010 0.00003 0.00007 -0.00009 0.00010 0.00000 -0.00011 0.00019 -0.00009 -0.00034 0.00038 -0.00018 0.00010 -0.00005 0.00007 -0.00005 -0.00001 -0.00005 0.00006 0.00011 -0.00005 0.00231 0.00260 0.00205 -0.00221 -0.00257 -0.00298 0.00013 -0.00064 0.00026 -0.00018 0.00006 0.00002 0.00013 -0.00078 0.00000 -0.00055 0.00023 0.00004 0.00019 -0.00018 -0.00003 0.00011 0.00082 0.00035 0.00105 0.00066 0.00058 -0.00006 -0.00014 -0.00034 0.00008 -0.00025 0.00017 0.00000 0.00025 -0.00014 0.00011 0.00041 0.00015 -0.00005 -0.00032 0.00160 0.00144 0.00123 0.00094 0.00079 0.00058 0.00266 -0.00038 -0.00018 -0.00002 -0.00082 0.00010 0.00025 0.00017 0.00171 0.00008 0.00012 -0.00046 0.00033 0.00008 -0.00002 0.00007 0.00001 -0.00005 0.00004 0.00003 0.00004 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00077 0.00052 -0.00158 0.00021 0.00075 -0.00052 0.00100 -0.00004 -0.00035 0.00031 -0.00007 -0.00025 0.00071 -0.00042 -0.00030 0.00003 -0.00006 0.00002 -0.00018 0.00017 0.00001 -0.00011 0.00001 0.00010 0.00004 0.00001 -0.00005 -0.00017 -0.00005 0.00022 -0.00059 0.00059 -0.00022 0.00015 0.00011 -0.00005 -0.00008 -0.00003 -0.00011 0.00004 0.00006 0.00012 0.00301 0.00364 0.00226 -0.00267 -0.00366 -0.00390 -0.00210 -0.00222 -0.00026 -0.00034 -0.00039 -0.00037 -0.00042 -0.00004 0.00008 0.00134 0.00146 -0.00013 -0.00020 -0.00144 -0.00151 -0.00035 0.00031 0.00105 0.00171 0.00031 0.00036 0.00027 0.00031 -0.00065 -0.00058 -0.00070 -0.00062 -0.00017 -0.00016 -0.00010 -0.00009 0.00061 0.00061 0.00052 0.00052 0.00091 0.00074 0.00057 0.00030 0.00012 -0.00004 3.84044 3.27787 3.04711 3.02196 2.60755 2.62088 2.78003 2.42555 2.06106 2.73947 2.68874 2.79353 2.66565 2.67422 2.06580 2.65450 2.06796 2.68935 2.06563 2.87582 2.09169 2.08429 2.07857 2.07623 2.09033 2.08998 1.64637 1.86487 1.88158 1.96941 1.93006 2.10936 2.01482 2.06719 1.87999 2.04446 2.15767 2.08099 2.11379 2.06374 2.10089 2.10678 2.08483 2.09147 2.14071 2.08125 2.06084 2.01403 2.17664 2.09244 2.07983 2.08755 2.11580 2.16700 2.02805 2.08801 1.92956 1.95619 1.89269 1.88323 1.88322 1.91771 1.82957 1.93762 1.93664 1.91733 1.91742 1.92326 -1.76282 0.25207 2.54388 0.40441 -1.52108 2.33922 1.72874 -1.51725 3.13636 -0.01831 -3.13150 1.08242 -1.06263 2.98937 -0.04561 -0.13961 3.10860 0.05504 -3.11691 -3.09859 0.01264 -0.37873 2.78014 2.77573 -0.34859 -3.02812 0.09809 0.00988 3.13608 -3.13471 0.01928 0.02233 -3.10687 -0.02748 3.10926 -3.13905 -0.00231 -3.13897 0.00755 -0.01100 3.13552 -1.82719 2.35421 0.23414 1.29847 -0.80332 -2.92339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000064 0.007167 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 3 4 5 8 8 8 9 10 10 11 11 12 13 14 15 15 15 16 16 16 2 5 6 7 9 12 16 14 26 9 11 14 10 12 17 13 18 13 19 15 20 21 22 23 24 25 2.0309 1.7348 1.6126 1.5992 1.3803 1.3869 1.471 1.2835 1.0898 1.4496 1.4228 1.4785 1.4104 1.4151 1.0932 1.4047 1.0943 1.4232 1.0931 1.5218 1.1069 1.103 1.0999 1.0987 1.1062 1.106 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 5 5 6 1 12 1 9 9 11 2 2 8 9 9 12 8 8 13 3 3 10 11 11 12 4 4 8 14 14 14 20 20 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 9 16 26 11 14 14 8 10 10 12 17 17 13 18 18 10 13 13 12 19 19 8 15 15 20 21 22 21 22 22 23 24 25 24 25 25 94.2863 106.8195 107.897 112.8264 110.5415 120.8872 115.3836 118.4436 107.7358 117.121 123.6292 119.2467 121.0704 118.268 120.3889 120.7076 119.4553 119.8312 122.6638 119.2373 118.077 115.402 124.7118 119.882 119.1632 119.6071 121.2291 124.1701 116.2019 119.6217 110.5897 112.0472 108.4559 107.8928 107.8942 109.8797 104.8316 111.0191 110.9677 109.8524 109.8563 110.1881 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 2 6 7 1 1 16 16 12 12 12 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 9 9 17 17 8 8 18 18 3 3 10 10 4 4 4 8 8 1 1 1 1 1 1 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 2 2 2 5 5 5 9 9 12 12 16 16 16 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 9 9 9 26 26 26 8 10 10 13 23 24 25 2 10 2 10 13 18 13 18 4 15 4 15 12 17 12 17 3 13 3 13 12 19 12 19 11 19 11 19 20 21 22 20 21 -101.1747 14.2339 145.6238 23.324 -86.9415 134.2509 99.1702 -86.8052 179.7146 -1.0299 -179.3994 62.0396 -60.86 171.2807 -2.6179 -8.0754 178.026 3.1608 -178.5744 -177.4537 0.8111 -21.6796 159.2722 158.9772 -20.0709 -173.5162 5.5999 0.5506 179.6667 -179.5679 1.1379 1.3193 -177.9749 -1.565 178.1569 -179.849 -0.127 -179.8847 0.3981 -0.6603 179.6224 -104.7427 134.844 13.3825 74.3796 -46.0338 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.15769999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74097 1.22751 0.97487 1.00711 1.20578 0.21842 1.79754 1.80097 1.79812 0.20848 0.20730 0.20847 0.72058 0.76271 0.72461 0.43506 0.27550 0.39376 1.13226 0.85935 0.93608 0.93122 1.07409 1.28590 1.12019 0.26654 0.43820 0.41802 1.13222 0.85945 0.94108 0.88116 0.98205 1.20187 1.28661 0.12198 0.37132 0.44702 1.13251 0.85915 0.97515 0.86779 1.10736 1.21449 1.05518 0.27545 0.40341 0.30610 1.13238 0.85934 0.94818 0.94542 1.06695 1.27422 1.11304 0.40342 0.47288 0.33783 1.13261 0.85892 0.97140 1.00744 1.20248 1.08809 1.09519 0.43165 0.34181 0.34935 1.13259 0.85896 0.96798 0.99850 1.17380 1.01640 1.20386 0.41157 0.30661 0.41480 1.17423 0.81380 0.75673 0.40130 0.93230 0.90711 0.82628 -0.12062 -0.11468 0.20338 1.17432 0.81383 0.76785 0.28358 0.79490 0.93789 0.84725 -0.00809 -0.05265 0.16501 1.17427 0.81400 0.74875 0.55787 0.90181 0.95156 0.80858 0.08844 0.20924 0.23161 1.17435 0.81391 0.75197 0.57320 0.92103 0.94615 0.76120 0.00928 0.16916 0.22200 1.17439 0.81397 0.78124 0.25011 0.84937 0.89534 0.82322 -0.12021 -0.03718 0.15943 1.17426 0.81404 0.74703 0.53432 0.94792 0.90758 0.81011 0.14484 0.06631 0.26335 1.17457 0.81380 0.79217 0.33189 0.84376 0.85174 0.78963 0.09699 0.11591 0.08959 1.17417 0.81425 0.72958 0.69922 0.95190 0.89567 0.90378 0.25956 0.16599 0.17574 1.17427 0.81430 0.74908 0.68324 0.76719 0.94550 0.95756 0.10095 0.20129 0.17032 0.50807 0.20669 0.51879 0.22682 0.51855 0.22105 0.51213 0.25199 0.50955 0.25656 0.50654 0.22158 0.51515 0.22580 0.51601 0.25618 0.51592 0.25445 0.46637 0.11802 -6.2837 1.1586 -0.7329 6.4315 -88.6554 -96.1943 -102.9296 -9.8494 -8.1996 11.8605 7.2710 -0.2679 -7.0031 -9.8494 -8.1996 11.8605 -165.9334 54.5901 -18.5435 -5.2448 -13.5611 -9.4697 -10.7760 -2.5071 -16.9547 27.7526 -2931.9234 -1604.8110 -318.6828 26.2770 -122.3896 32.2868 59.0187 -28.5580 -0.5737 -800.8544 -597.0072 -320.1466 65.5984 -39.4476 -10.8296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.15769999999986 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.030870 0.000000 5.799770 4.760667 0.000000 3.474751 2.883499 6.540024 0.000000 1.734779 2.767765 6.986686 2.494018 0.000000 1.612556 2.935983 5.186246 4.161077 2.789312 0.000000 1.599163 2.945815 6.671794 4.748769 2.741100 2.793787 0.000000 3.824715 2.464124 4.250339 2.442307 3.939463 3.946192 5.194048 0.000000 2.903955 1.380289 3.678662 3.035716 3.599812 3.122357 4.086619 1.449624 0.000000 3.629773 2.395514 2.368453 4.425906 4.732165 3.444435 4.595848 2.481791 1.410424 0.000000 5.050632 3.722935 3.741109 3.675280 5.273143 4.847015 6.434676 1.422753 2.450728 2.812714 0.000000 4.903084 3.696404 1.386855 5.193241 5.873891 4.440503 5.968634 2.866592 2.455647 1.415092 2.438603 0.000000 5.507410 4.218921 2.489306 4.891662 6.106859 5.066513 6.777400 2.480830 2.844562 2.456545 1.404666 1.423167 0.000000 4.067253 2.986042 5.728219 1.283456 3.526219 4.474771 5.432930 1.478516 2.580968 3.857654 2.503141 4.343825 3.813037 0.000000 5.571919 4.437886 6.608064 2.384937 4.850089 5.925192 6.918579 2.593476 3.923785 5.057336 2.960829 5.240997 4.357305 1.521802 0.000000 7.156941 6.103985 1.470995 7.565180 8.243130 6.424160 8.107910 5.174411 4.909392 3.724784 4.303871 2.455713 2.900619 6.612733 7.253124 0.000000 3.570408 2.617142 2.572013 5.124131 4.966427 3.430863 4.193840 3.469823 2.168119 1.093183 3.905638 2.176371 3.446566 4.744316 6.030153 4.040983 0.000000 5.892519 4.625182 4.629840 3.945863 5.863251 5.691389 7.330469 2.177762 3.448803 3.906883 1.094312 3.421322 2.148846 2.700528 2.569569 4.945210 4.999752 0.000000 6.561259 5.311503 2.787206 5.812538 7.133659 6.008415 7.842344 3.459933 3.937521 3.454723 2.164483 2.198463 1.093063 4.666812 4.953539 2.603703 4.360745 2.459787 0.000000 6.045113 5.108703 6.722475 3.024274 5.335122 6.131192 7.504868 2.997950 4.416457 5.417905 2.999579 5.396962 4.343052 2.173875 1.106853 7.209152 6.446642 2.332033 4.772046 0.000000 6.173289 4.736685 6.448903 3.208472 5.640666 6.561417 7.442482 2.825516 4.119151 5.099195 2.901765 5.137934 4.184808 2.189201 1.102988 6.997614 6.085473 2.434848 4.680291 1.786584 0.000000 5.899879 4.919876 7.623903 2.452438 4.892381 6.434091 7.152141 3.481807 4.673838 5.920874 4.036620 6.245717 5.434836 2.141371 1.099908 8.326669 6.826270 3.662416 6.052853 1.784114 1.803179 0.000000 7.757007 6.806220 2.048985 8.499083 8.982821 6.980718 8.564435 6.144247 5.715328 4.416496 5.363855 3.320653 3.968097 7.604613 8.311330 1.098685 4.490685 6.038898 3.698135 8.291007 8.055588 9.375105 0.000000 7.674342 6.377414 2.134170 7.683232 8.642341 7.106529 8.645304 5.242375 5.152294 4.100476 4.239751 2.786540 2.893144 6.625412 7.082883 1.106163 4.535802 4.747563 2.401959 7.070429 6.669182 8.159078 1.804481 0.000000 7.276472 6.402778 2.133387 7.547678 8.257948 6.365344 8.365784 5.217584 5.137270 4.091504 4.232002 2.777480 2.889602 6.587405 7.160056 1.105974 4.538569 4.742204 2.406135 6.953025 7.004290 8.246104 1.804369 1.814157 0.000000 2.312755 2.498016 6.660739 1.405471 1.089763 3.220305 3.520626 3.117765 3.103495 4.406451 4.464705 5.428098 5.456219 2.482749 3.769948 7.839561 4.853757 4.958155 6.460375 4.308929 4.564329 3.823670 8.668063 8.124794 7.845959 0.000000 0.6227566 0.3358375 0.2345214 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6442 LenP2D= 20965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.43D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1196.37395625063 -1195.86524040881 0.508715841816 -1196.44925763356 -0.584017224752 -1194.47408650001 1.975171133555 -1196.96370360510 -2.489617105092 -1196.96749768502 -0.003794079918 -1197.02435826097 -0.056860575949 -1197.02575416841 -0.001395907448 -1197.02652968942 -0.000775521009 -1197.02658138891 -0.000051699481 -1197.02659222491 -0.000010836003 -1197.02659360246 -0.000001377552 -1197.02651256249 0.000081039971 -1197.02651248829 0.000000074197 -1197.02651278370 -0.000000295410 -1197.02651290190 -0.000000118198 -1197.02651291648 -0.000000014577 -1197.02651291737 -0.000000000889 -1197.02651291742 -0.000000000055 -1197.02651291744 -0.000000000022 -1197.02651291745 -0.000000000003 -1197.02651292 21 1.194691416380e+03 -5.441110523344e+03 1.737608255504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 498073600 MDV= 340122450 LenX= 340122450 LenY= 340086665 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47218723e+00 4.55832914e-01 -2.88335887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019876444 0.005414744 -0.035642346 -0.009469839 0.008951217 -0.080203442 0.002321421 -0.031190804 -0.008062044 0.021814712 -0.002979384 -0.020399710 0.057334755 -0.003661931 -0.038881748 0.040426867 0.110687790 0.102815800 -0.071371584 -0.142287800 0.051327962 0.004745464 0.017147593 0.006291852 -0.040689686 0.002278659 0.004426495 0.006343866 -0.017946264 -0.006469062 -0.010152137 -0.004981383 0.001851643 -0.004587491 0.011421438 0.002908474 0.000533462 0.025726925 0.004855370 0.015150690 0.020600452 0.009045365 -0.003060898 -0.008750692 0.004855693 -0.021532742 -0.005457933 0.003019183 0.000039635 -0.004763444 -0.000193779 0.003192361 0.004771438 0.001272452 -0.006228954 -0.002465775 0.000428577 -0.005706047 0.002390815 0.005788761 -0.003214487 0.008462266 -0.001071432 0.004470426 0.001728177 -0.003422923 -0.000109982 -0.006173668 -0.001380317 -0.000912247 0.008536679 -0.001847842 0.000447649 0.006646070 0.005451968 0.000338340 -0.004105183 -0.006764951 0.142287800 0.030549826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1197.14026277430 -1197.14041137874 -0.000148604439 -1197.14040013772 0.000011241019 -1197.14041351796 -0.000013380239 -1197.14041390846 -0.000000390501 -1197.14052684247 -0.000112934010 -1197.14052682314 0.000000019334 -1197.14052686915 -0.000000046012 -1197.14052703312 -0.000000163974 -1197.14052710859 -0.000000075471 -1197.14052711880 -0.000000010208 -1197.14052711908 -0.000000000277 -1197.14052711920 -0.000000000124 -1197.14052711924 -0.000000000034 -1197.14052711923 0.000000000006 -1197.14052712 15 1.192533990537e+03 -5.321778135167e+03 1.679766109171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 498073600 MDV= 340122450 LenX= 340122450 LenY= 340086665 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.328520 -18.832763 -18.805747 -18.801946 -18.801039 -18.800293 -18.798480 -10.035064 -10.011178 -10.001021 -9.980455 -9.957126 -9.954930 -9.948940 -9.938855 -9.926756 -7.917994 -5.937791 -5.937266 -5.934650 -1.024054 -1.010509 -0.991686 -0.951824 -0.920969 -0.915476 -0.813828 -0.746142 -0.710818 -0.699149 -0.669932 -0.629517 -0.601661 -0.575450 -0.545635 -0.512568 -0.508600 -0.478917 -0.470928 -0.455772 -0.446467 -0.434540 -0.427976 -0.425535 -0.418441 -0.409556 -0.403712 -0.393222 -0.380076 -0.374514 -0.358248 -0.350279 -0.341850 -0.327529 -0.315364 -0.303639 -0.290789 -0.286521 -0.271371 -0.263505 -0.255272 -0.246333 -0.244574 -0.237425 -0.163341 -0.124284 -0.091967 -0.063681 -0.036500 -0.015491 0.011551 0.030588 0.055303 0.062235 0.073461 0.081590 0.094698 0.111237 0.121311 0.132710 0.139147 0.142098 0.148035 0.151414 0.166356 0.176120 0.190367 0.203566 0.208804 0.225622 0.233963 0.243234 0.254585 0.258021 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74114 1.22723 0.97871 1.00487 1.20027 0.45914 1.79559 1.79585 1.79639 0.20953 0.20942 0.20886 0.67645 0.67935 0.69343 0.42060 0.38675 0.35143 1.13265 0.85902 0.96962 0.93447 1.10587 1.18004 1.04007 0.33318 0.40821 0.42175 1.13234 0.85934 0.94824 0.89886 0.97275 1.18606 1.26910 0.14824 0.37925 0.44653 1.13239 0.85935 0.95496 0.88737 1.10610 1.27851 1.02820 0.24591 0.41333 0.40248 1.13261 0.85910 0.96251 0.97127 1.04491 1.01631 1.28909 0.43864 0.28933 0.55027 1.13291 0.85881 0.98942 1.00875 1.07381 1.23346 0.93812 0.41378 0.48113 0.34629 1.13292 0.85877 0.99329 1.01029 1.16044 0.99126 1.09208 0.44808 0.35101 0.41620 1.17430 0.81392 0.74809 0.46824 0.89861 0.89340 0.83178 -0.11887 -0.10515 0.18180 1.17446 0.81386 0.77174 0.34751 0.84208 0.88408 0.79630 0.03602 0.00698 0.13865 1.17434 0.81398 0.75305 0.57440 0.89354 0.94040 0.79520 0.08367 0.19604 0.21645 1.17440 0.81393 0.75376 0.59027 0.90874 0.93455 0.75978 0.00159 0.14039 0.22235 1.17450 0.81398 0.78317 0.30721 0.82617 0.89109 0.80427 -0.09120 -0.03860 0.15682 1.17430 0.81409 0.74599 0.54891 0.93695 0.89018 0.81346 0.14010 0.06397 0.25442 1.17468 0.81381 0.79550 0.34126 0.86163 0.92917 0.64785 0.05472 -0.00489 0.16303 1.17418 0.81426 0.72746 0.72087 0.96012 0.85609 0.92696 0.26677 0.13114 0.19827 1.17435 0.81431 0.74981 0.69399 0.74401 0.94734 0.94412 0.09637 0.19990 0.17051 0.50424 0.20732 0.51620 0.23856 0.51382 0.23322 0.50249 0.25267 0.50547 0.24572 0.50407 0.22136 0.51144 0.22938 0.51107 0.26051 0.51078 0.25745 0.41330 0.17084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O O C C C C C C C C C H H H H H H H H H H 1.164989 -0.384870 -0.240705 -0.308595 -0.554045 -0.476476 -0.454357 0.213895 0.188314 -0.441069 -0.299769 0.372586 -0.382377 0.223235 -0.776131 -0.534709 0.288443 0.245232 0.252958 0.244842 0.248812 0.274575 0.259183 0.228418 0.231764 0.415858 0.00000 -3.42879859e+00 2.84986339e+00 3.50848239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7151 7.2436 0.8918 11.3675 -93.6005 -101.2179 -106.0315 8.5732 -2.8469 1.9551 6.6828 -0.9346 -5.7482 8.5732 -2.8469 1.9551 -227.5351 166.9817 -20.3363 -38.6301 56.3219 14.7606 -23.1058 42.4045 -1.3959 -6.8983 -3083.7188 -2098.4365 -298.6121 305.9099 -53.0955 312.7408 -3.6592 21.1134 4.0309 -991.6801 -638.2008 -410.7184 -31.0689 29.4861 78.3609 0 -1197.1405271 5.333E-9 1.121E-4 4.9685246,-0.6948605,-4.2736641,6.373936,-2.1165775,1.4535471 C01 [X(C9H10O6S1)] -3.4287986 2.8498634 0.3508482 @ 0.000228890 0.000316259 0.000256154 -0.000361914 0.000013729 0.000042412 0.000039761 -0.000102055 -0.000060531 0.000022227 -0.000079752 0.000009113 0.000035553 -0.000360847 0.000020664 0.000007291 -0.000093289 -0.000006516 -0.000031528 -0.000107500 -0.000098061 0.000043020 -0.000102041 0.000058380 0.000407999 0.000096036 -0.000186683 -0.000046947 -0.000120254 -0.000034552 0.000038771 0.000120489 -0.000013401 0.000009587 0.000128348 0.000046019 -0.000024214 -0.000064689 -0.000016590 -0.000098105 0.000042618 -0.000011136 -0.000139670 0.000035717 -0.000116344 -0.000101856 0.000057932 0.000049453 -0.000006862 -0.000007672 0.000022540 0.000001558 0.000007503 0.000009490 -0.000018683 -0.000001178 0.000012757 0.000020036 -0.000053214 0.000054690 0.000044441 0.000038955 0.000024013 0.000033164 -0.000002762 -0.000019611 0.000003354 -0.000015402 0.000002913 0.000006603 -0.000000929 0.000002093 0.000014390 -0.000000106 0.000011112 -0.000126867 0.000254105 -0.000058377 236.15769999999986 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000174699 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H10O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.15769999999986 0 1 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25194.inp" -scrdir="/scratch/" chk=000174699-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174699 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000583 0.000123 0.152431 0.033462 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.331797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.3375323536 188 436 188 64 64 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.15769999999986 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.030870 0.000000 5.799770 4.760667 0.000000 3.474752 2.883499 6.540024 0.000000 1.734779 2.767764 6.986686 2.494018 0.000000 1.612556 2.935983 5.186246 4.161077 2.789312 0.000000 1.599162 2.945814 6.671794 4.748769 2.741099 2.793787 0.000000 3.824715 2.464123 4.250338 2.442307 3.939462 3.946191 5.194048 0.000000 2.903955 1.380290 3.678661 3.035716 3.599811 3.122357 4.086619 1.449624 0.000000 3.629773 2.395514 2.368453 4.425907 4.732165 3.444435 4.595848 2.481791 1.410425 0.000000 5.050632 3.722935 3.741109 3.675280 5.273142 4.847015 6.434675 1.422753 2.450727 2.812715 0.000000 4.903083 3.696404 1.386855 5.193241 5.873890 4.440503 5.968633 2.866592 2.455647 1.415091 2.438603 0.000000 5.507411 4.218922 2.489306 4.891663 6.106859 5.066514 6.777400 2.480831 2.844562 2.456545 1.404666 1.423168 0.000000 4.067254 2.986042 5.728219 1.283456 3.526219 4.474771 5.432930 1.478516 2.580969 3.857655 2.503141 4.343825 3.813038 0.000000 5.571920 4.437885 6.608063 2.384936 4.850089 5.925192 6.918579 2.593476 3.923785 5.057336 2.960829 5.240998 4.357305 1.521802 0.000000 7.156941 6.103986 1.470995 7.565181 8.243130 6.424160 8.107910 5.174411 4.909392 3.724783 4.303871 2.455713 2.900619 6.612733 7.253124 0.000000 3.570408 2.617142 2.572013 5.124131 4.966426 3.430863 4.193839 3.469823 2.168119 1.093182 3.905638 2.176370 3.446566 4.744316 6.030152 4.040983 0.000000 5.892519 4.625182 4.629839 3.945863 5.863250 5.691388 7.330469 2.177762 3.448802 3.906883 1.094312 3.421322 2.148846 2.700528 2.569569 4.945210 4.999751 0.000000 6.561259 5.311504 2.787206 5.812539 7.133659 6.008415 7.842344 3.459933 3.937521 3.454723 2.164484 2.198464 1.093063 4.666813 4.953540 2.603703 4.360745 2.459787 0.000000 6.045113 5.108703 6.722474 3.024274 5.335122 6.131192 7.504867 2.997950 4.416456 5.417905 2.999578 5.396962 4.343052 2.173874 1.106854 7.209152 6.446641 2.332032 4.772046 0.000000 6.173290 4.736685 6.448903 3.208473 5.640667 6.561417 7.442482 2.825516 4.119151 5.099196 2.901765 5.137934 4.184808 2.189201 1.102988 6.997614 6.085473 2.434848 4.680291 1.786584 0.000000 5.899879 4.919875 7.623902 2.452437 4.892381 6.434091 7.152140 3.481807 4.673838 5.920875 4.036619 6.245717 5.434836 2.141371 1.099907 8.326670 6.826270 3.662416 6.052853 1.784114 1.803180 0.000000 7.757007 6.806220 2.048986 8.499083 8.982821 6.980718 8.564435 6.144247 5.715328 4.416496 5.363855 3.320653 3.968096 7.604614 8.311330 1.098684 4.490685 6.038897 3.698135 8.291006 8.055588 9.375105 0.000000 7.674343 6.377414 2.134170 7.683232 8.642340 7.106529 8.645304 5.242375 5.152294 4.100476 4.239751 2.786541 2.893144 6.625412 7.082883 1.106163 4.535802 4.747563 2.401959 7.070428 6.669182 8.159078 1.804481 0.000000 7.276472 6.402778 2.133387 7.547678 8.257948 6.365344 8.365784 5.217584 5.137270 4.091503 4.232003 2.777481 2.889602 6.587406 7.160056 1.105974 4.538569 4.742204 2.406135 6.953025 7.004290 8.246104 1.804368 1.814157 0.000000 2.312756 2.498015 6.660738 1.405471 1.089763 3.220305 3.520625 3.117764 3.103494 4.406452 4.464704 5.428097 5.456219 2.482748 3.769948 7.839561 4.853757 4.958154 6.460375 4.308929 4.564329 3.823670 8.668062 8.124794 7.845959 0.000000 C9H10O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.15769999999986 AuxInfo=1/0/N:15,16,13,11,10,14,12,8,9,4,5,6,7,3,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,13.1/rA:26SOOO1OO1O1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s2s8;s9;s8;s3s10;s11s12;s4s8;s14;s3;s10;s11;s13;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6227566 0.3358375 0.2345214 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= 7260 NPrTT= 36950 LenC2= 6442 LenP2D= 20965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.43D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1196.47733138371 -1196.71152740182 -0.234196018107 -1196.41596147771 0.295565924113 -1195.93084879552 0.485112682185 -1197.00926256761 -1.078413772084 -1195.80619478748 1.203067780124 -1196.97241709370 -1.166222306222 -1197.09536990869 -0.122952814991 -1197.13830527443 -0.042935365736 -1197.13971372292 -0.001408448488 -1197.14047688983 -0.000763166908 -1197.14050981542 -0.000032925593 -1197.14052227876 -0.000012463345 -1197.14054467274 -0.000022393977 -1197.14053975673 0.000004916009 -1197.14054506989 -0.000005313154 -1197.14054503864 0.000000031243 -1197.14054517910 -0.000000140456 -1197.14054522895 -0.000000049848 -1197.14054523199 -0.000000003042 -1197.14054523279 -0.000000000799 -1197.14054523291 -0.000000000117 -1197.14054523286 0.000000000047 -1197.14054523290 -0.000000000038 -1197.14054523 24 1.192533774742e+03 -5.321777550068e+03 1.679765697739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 1.14D+03 1.90D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 4.63D+02 4.90D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 2.24D+00 2.86D-01. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 3.48D-03 1.30D-02. 64 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 9.01D-07 9.60D-05. 15 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 9.88D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 1.95D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.482 -1.007 178.815 -4.809 5.368 86.735 595.313 -1.529 412.107 -21.208 13.882 213.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.100S 2017-09-22T18:45:23.000+02:00 -88.32853 -18.83276 -18.80575 -18.80195 -18.80106 -18.80029 -18.79849 -10.03506 -10.01119 -10.00102 -9.98046 -9.95713 -9.95492 -9.94895 -9.93886 -9.92676 -7.91800 -5.93780 -5.93728 -5.93466 -1.02406 -1.01051 -0.99169 -0.95183 -0.92097 -0.91548 -0.81383 -0.74614 -0.71082 -0.69915 -0.66993 -0.62952 -0.60166 -0.57545 -0.54564 -0.51257 -0.50860 -0.47892 -0.47093 -0.45578 -0.44647 -0.43454 -0.42798 -0.42553 -0.41844 -0.40956 -0.40371 -0.39322 -0.38008 -0.37451 -0.35825 -0.35028 -0.34185 -0.32753 -0.31537 -0.30364 -0.29080 -0.28653 -0.27138 -0.26351 -0.25528 -0.24634 -0.24458 -0.23742 -0.16335 -0.12429 -0.09197 -0.06367 -0.03650 -0.01549 0.01155 0.03057 0.05530 0.06224 0.07347 0.08158 0.09472 0.11123 0.12130 0.13271 0.13914 0.14210 0.14803 0.15143 0.16636 0.17611 0.19035 0.20355 0.20879 0.22562 0.23395 0.24324 0.25457 0.25800 0.26623 0.26987 0.28883 0.30018 0.30595 0.31362 0.32421 0.34474 0.34716 0.35793 0.37132 0.37661 0.38492 0.38951 0.39464 0.40732 0.40892 0.42589 0.43777 0.45919 0.46113 0.49117 0.50384 0.50626 0.52807 0.54637 0.56604 0.58589 0.59425 0.60050 0.61025 0.62712 0.64551 0.66090 0.67219 0.68751 0.70742 0.72382 0.74052 0.74351 0.76650 0.77524 0.77997 0.80899 0.83691 0.84232 0.86155 0.87049 0.89573 0.90877 0.94387 0.94775 0.97316 0.98313 1.01580 1.02613 1.03675 1.05291 1.05603 1.07561 1.09497 1.12127 1.15055 1.19080 1.22755 1.27485 1.32872 1.39558 1.42766 1.44049 1.59346 1.65538 1.73843 1.77288 4.99846 5.02582 5.05300 7.14722 22.23115 22.46489 22.48227 22.52800 22.54494 22.59428 22.63972 22.67539 22.74103 41.38906 41.39119 41.47160 41.50419 41.51849 41.55406 191.34382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O O C C C C C C C C C H H H H H H H H H H 1.164865 -0.384880 -0.240694 -0.308656 -0.554029 -0.476432 -0.454358 0.213736 0.188470 -0.440958 -0.299674 0.372535 -0.382490 0.223291 -0.776128 -0.534670 0.288421 0.245221 0.252980 0.244845 0.248818 0.274567 0.259175 0.228408 0.231762 0.415876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O O C C C C C C C C C 1.164865 -0.384880 -0.240694 -0.308656 -0.138153 -0.476432 -0.454358 0.213736 0.188470 -0.152538 -0.054453 0.372535 -0.129510 0.223291 -0.007898 0.184675 0.00000 -3.94814568e+00 2.08414079e+00 2.62513588e-01 2.43482411e+02 -1.00737807e+00 1.78814592e+02 -4.80875093e+00 5.36777705e+00 8.67352878e+01 -11.1688 -2.2309 -0.0019 -0.0005 0.0020 3.5712 9.0553 52.2908 72.6240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9683 52.2825 72.6175 87.9858 98.5616 128.2879 148.2618 161.1112 186.5131 196.4014 209.3184 232.9787 256.9636 276.8078 299.0443 321.9119 327.0128 344.8923 351.8024 410.7363 440.3859 470.8502 521.8593 549.8455 580.4126 595.7491 641.9573 648.5281 693.5816 723.0717 744.3721 810.7714 863.4805 899.2119 903.7132 946.7300 968.4673 973.8082 994.5268 995.7963 1029.3318 1062.8742 1110.6886 1127.2094 1144.8870 1183.4585 1234.5914 1276.7851 1292.0947 1365.1298 1371.6067 1381.7999 1416.0950 1435.4644 1446.9508 1463.2722 1467.3253 1470.8784 1474.0533 1518.5320 1554.2438 1604.4760 2076.0104 2974.9410 2992.9026 3070.1473 3082.4678 3133.7413 3141.3254 3153.7173 3177.5997 3185.4399 10.1571 6.0823 4.9763 3.8619 4.0499 9.4072 1.0886 8.5691 4.9320 4.9991 1.1899 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