Gaussian 09 GINC-KIMIK2028 CBGUSER 000104400 EM64L-G09RevD.01 28-Jul-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 172.16009999999994 0 1 AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31633.inp" -scrdir="/scratch/" chk=000104400.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 11 12 4 9 9 7 8 13 6 9 14 15 10 11 16 17 18 19 20 21 12 22 23 24 1.7124 1.7123 1.4244 1.3701 1.2236 1.521 1.5212 1.0972 1.4973 1.512 1.0961 1.0963 1.4161 1.3687 1.0942 1.0954 1.0956 1.095 1.094 1.096 1.3774 1.0828 1.0812 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 2 2 2 7 7 8 6 6 6 9 9 14 5 5 10 4 4 4 16 16 17 4 4 4 19 19 20 2 2 3 6 6 12 1 1 6 1 1 10 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 9 7 8 13 8 13 13 9 14 15 14 15 15 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 3 5 5 12 22 22 6 23 23 10 24 24 91.8027 115.7674 109.223 109.2268 108.8795 111.8771 107.8725 109.7081 112.148 110.4445 108.9616 108.0813 108.4503 108.6762 123.3642 123.5072 113.1286 111.4363 110.3612 110.8848 108.6295 108.7271 106.652 110.8395 112.5178 110.8851 107.1935 108.3681 106.8288 125.4626 108.9648 125.5725 111.5384 125.4386 123.0224 111.4923 120.1217 128.386 112.038 120.3467 127.6153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 9 9 9 4 4 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 9 9 14 14 15 15 6 6 14 14 15 15 5 5 11 11 5 5 10 10 6 6 22 22 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 12 12 4 4 4 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 23 10 24 7 8 13 3 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 2 3 2 3 2 3 12 22 12 22 1 23 1 23 1 24 1 24 -0.013 179.9705 0.0023 179.9495 178.6749 -58.6729 61.1106 -30.004 150.072 -178.8131 -58.031 59.9226 60.1342 -179.0838 -61.1301 -60.6164 60.1656 178.1193 -173.5654 66.421 -53.1588 -52.5149 -172.5284 67.8918 67.1632 -52.8504 -172.4302 59.2809 -120.6245 179.9016 -0.0038 -60.7951 119.2995 -178.4513 1.6248 59.5696 -120.3543 -58.0782 121.998 -179.933 0.3367 -0.0188 -179.7492 179.9345 -0.0473 0.0204 -179.9613 0.0087 -179.9338 179.7466 -0.1958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4617 LenP2D= 15554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.06D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00256 0.00341 0.00480 0.00580 0.01523 0.01993 0.02072 0.02184 0.02218 0.02892 0.04048 0.04314 0.04905 0.05124 0.05339 0.05642 0.05648 0.05717 0.05804 0.06795 0.08214 0.09908 0.13670 0.14509 0.15208 0.15899 0.15933 0.16000 0.16054 0.16082 0.16197 0.16323 0.18116 0.19571 0.21445 0.22512 0.23775 0.24311 0.25306 0.26938 0.29280 0.29539 0.30496 0.31853 0.32241 0.33302 0.33915 0.33936 0.34101 0.34141 0.34217 0.34254 0.34336 0.34496 0.34658 0.35849 0.35864 0.36285 0.37654 0.41171 0.42447 0.47324 0.51153 0.53530 0.93322 RFO step: Lambda=-2.97067342D-08. 1 2 0.00091628 0.00000076 0.00000071 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.39047 3.39668 2.86085 2.63000 2.37021 2.89106 2.90029 2.09006 2.87467 2.88617 2.08021 2.09343 2.74173 2.62028 2.08834 2.08478 2.08663 2.08897 2.08408 2.08720 2.61256 2.06454 2.05805 2.05650 1.56875 2.04261 1.83570 1.89758 1.86236 1.99365 1.94665 1.92078 1.95972 1.93464 1.90867 1.90667 1.86435 1.88715 2.16282 2.15469 1.96554 1.91674 1.93530 1.93261 1.89313 1.89201 1.89299 1.91743 1.93366 1.93031 1.88651 1.89030 1.90455 2.16136 1.93499 2.18684 1.98224 2.14115 2.15963 1.95833 2.07859 2.24626 1.94991 2.07794 2.25532 -0.00311 3.13995 0.00104 -3.13634 2.68801 -1.45287 0.61825 0.00200 -3.13832 -3.11978 -1.02777 1.07448 1.08418 -3.10699 -1.00474 -1.10754 0.98447 3.08672 -3.11798 1.08200 -1.03219 -1.07406 3.12592 1.01173 1.13120 -0.95199 -3.06619 0.94167 -2.21912 3.07957 -0.08122 -1.12458 1.99781 2.04608 -1.09423 -0.10758 3.03530 -2.14488 0.99801 3.12062 -0.03990 -0.00362 3.11904 -3.11998 0.01997 0.00436 -3.13888 0.00119 3.13803 -3.12125 0.01559 0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 0.00000 0.00001 0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00007 -0.00001 0.00003 -0.00004 0.00000 0.00019 0.00001 -0.00009 0.00002 -0.00014 0.00000 0.00008 -0.00011 0.00002 0.00005 -0.00010 0.00000 0.00001 0.00001 0.00003 -0.00007 -0.00001 0.00001 0.00009 -0.00002 0.00001 -0.00004 0.00008 -0.00004 0.00000 -0.00009 0.00009 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00009 0.00002 0.00003 -0.00007 -0.00003 0.00001 -0.00025 -0.00046 0.00019 0.00017 0.00015 0.00013 0.00010 0.00008 0.00013 0.00011 0.00009 0.00065 0.00059 0.00058 0.00064 0.00058 0.00057 0.00061 0.00056 0.00054 -0.00031 -0.00040 -0.00014 -0.00023 -0.00020 -0.00028 0.00024 0.00003 0.00009 -0.00013 0.00015 -0.00007 -0.00001 -0.00016 0.00007 -0.00008 0.00002 -0.00005 -0.00006 -0.00013 -0.00006 -0.00007 0.00010 0.00009 0.00009 0.00010 0.00011 -0.00013 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00002 -0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00022 0.00002 0.00000 0.00004 0.00012 -0.00006 -0.00009 0.00007 0.00006 0.00003 0.00000 -0.00008 0.00008 0.00001 -0.00007 -0.00005 0.00010 0.00001 0.00003 -0.00001 0.00007 0.00013 -0.00015 0.00005 -0.00006 -0.00003 0.00006 0.00005 -0.00011 0.00003 -0.00002 0.00000 0.00000 -0.00009 0.00009 -0.00002 -0.00015 0.00017 -0.00015 0.00012 -0.00012 -0.00006 -0.00037 -0.00048 -0.00044 -0.00015 0.00004 0.00084 0.00078 0.00079 0.00110 0.00103 0.00105 0.00090 0.00083 0.00085 0.00165 0.00146 0.00152 0.00153 0.00134 0.00139 0.00168 0.00150 0.00155 0.00046 0.00056 0.00042 0.00053 0.00041 0.00052 -0.00003 0.00016 0.00008 0.00028 0.00003 0.00023 -0.00040 -0.00021 -0.00049 -0.00030 0.00029 -0.00002 0.00038 0.00008 0.00036 0.00029 0.00017 0.00010 0.00014 0.00015 0.00011 -0.00012 0.00001 0.00004 -0.00005 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00015 0.00001 0.00004 0.00000 0.00012 0.00014 -0.00009 -0.00002 0.00008 -0.00012 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00015 0.00010 0.00002 0.00003 0.00002 0.00000 0.00012 -0.00015 0.00014 -0.00009 -0.00002 0.00002 0.00013 -0.00015 0.00002 -0.00011 0.00009 -0.00001 -0.00009 0.00009 -0.00001 -0.00016 0.00017 -0.00013 0.00021 -0.00010 -0.00003 -0.00044 -0.00050 -0.00043 -0.00039 -0.00042 0.00104 0.00095 0.00095 0.00122 0.00114 0.00113 0.00103 0.00094 0.00094 0.00230 0.00205 0.00210 0.00217 0.00192 0.00196 0.00230 0.00205 0.00210 0.00014 0.00016 0.00028 0.00030 0.00022 0.00024 0.00021 0.00018 0.00017 0.00014 0.00018 0.00016 -0.00040 -0.00036 -0.00042 -0.00038 0.00031 -0.00007 0.00033 -0.00005 0.00031 0.00022 0.00027 0.00019 3.39061 3.39683 2.86096 2.62988 2.37023 2.89109 2.90024 2.09005 2.87471 2.88617 2.08020 2.09343 2.74176 2.62023 2.08831 2.08478 2.08663 2.08898 2.08406 2.08721 2.61253 2.06454 2.05805 2.05650 1.56872 2.04257 1.83566 1.89743 1.86238 1.99369 1.94666 1.92089 1.95986 1.93455 1.90865 1.90674 1.86423 1.88715 2.16282 2.15466 1.96557 1.91672 1.93516 1.93271 1.89314 1.89204 1.89301 1.91743 1.93378 1.93016 1.88665 1.89021 1.90453 2.16138 1.93512 2.18669 1.98226 2.14104 2.15972 1.95833 2.07850 2.24636 1.94990 2.07779 2.25549 -0.00324 3.14016 0.00094 -3.13637 2.68757 -1.45337 0.61782 0.00161 -3.13874 -3.11875 -1.02682 1.07543 1.08541 -3.10586 -1.00360 -1.10651 0.98541 3.08767 -3.11569 1.08406 -1.03009 -1.07190 3.12785 1.01370 1.13350 -0.94994 -3.06409 0.94181 -2.21896 3.07985 -0.08092 -1.12436 1.99805 2.04628 -1.09404 -0.10741 3.03545 -2.14469 0.99817 3.12022 -0.04027 -0.00404 3.11866 -3.11966 0.01990 0.00469 -3.13893 0.00150 3.13825 -3.12098 0.01578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004057 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161856e-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 R24 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 11 12 4 9 9 7 8 13 6 9 14 15 10 11 16 17 18 19 20 21 12 22 23 24 1.7942 1.7974 1.5139 1.3917 1.2543 1.5299 1.5348 1.106 1.5212 1.5273 1.1008 1.1078 1.4509 1.3866 1.1051 1.1032 1.1042 1.1054 1.1028 1.1045 1.3825 1.0925 1.0891 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 2 2 2 7 7 8 6 6 6 9 9 14 5 5 10 4 4 4 16 16 17 4 4 4 19 19 20 2 2 3 6 6 12 1 1 6 1 1 10 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 9 7 8 13 8 13 13 9 14 15 14 15 15 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 3 5 5 12 22 22 6 23 23 10 24 24 89.8826 117.0329 105.1781 108.7233 106.7055 114.2276 111.5351 110.0523 112.2838 110.8468 109.359 109.2439 106.8193 108.1255 123.9206 123.4544 112.6171 109.8213 110.8847 110.7305 108.4681 108.4042 108.4605 109.8607 110.7907 110.5986 108.089 108.3064 109.1228 123.8366 110.8667 125.2967 113.5738 122.6791 123.7376 112.2041 119.0945 128.7013 111.7218 119.0575 129.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 9 9 9 4 4 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 9 9 14 14 15 15 6 6 14 14 15 15 5 5 11 11 5 5 10 10 6 6 22 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 11 11 12 12 4 4 4 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 23 10 24 7 8 13 3 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 2 3 2 3 2 3 12 22 12 22 1 23 1 23 1 24 1 -0.1783 179.906 0.0598 -179.6989 154.0117 -83.2433 35.4232 0.1148 -179.8125 -178.7504 -58.887 61.5632 62.1191 -178.0175 -57.5673 -63.4573 56.406 176.8562 -178.6474 61.9942 -59.1401 -61.5393 179.1023 57.968 64.8132 -54.5453 -175.6795 53.9537 -127.1463 176.4465 -4.6535 -64.4338 114.4662 117.2315 -62.6945 -6.1638 173.9101 -122.8923 57.1816 178.7981 -2.2863 -0.2077 178.7079 -178.7614 1.1441 0.2498 -179.8447 0.068 179.7958 -178.8344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16009999999994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 0.74101 1.22741 0.97660 1.00849 1.09494 0.79519 1.80086 1.79255 1.80522 0.20936 0.21083 0.20944 0.74600 0.63658 0.79221 0.50035 0.28989 0.79786 1.13228 0.85936 0.94334 0.88730 0.99899 1.18018 1.28727 0.12065 0.38253 0.44917 1.13249 0.85917 0.97484 0.84968 1.30302 1.04383 1.04980 0.42442 0.29426 0.26833 1.17437 0.81415 0.74907 0.49287 0.78631 0.82646 0.96460 -0.00369 0.03289 0.12996 1.17416 0.81410 0.72505 0.69760 0.87611 0.93699 0.91549 0.10023 0.22756 0.20202 1.17432 0.81410 0.75629 0.29047 0.89804 0.90939 0.81527 -0.21479 -0.22513 0.16469 1.17420 0.81429 0.72708 0.68334 0.88260 0.92079 0.93061 0.14948 0.20129 0.21954 1.17419 0.81431 0.72699 0.67933 0.93872 0.89027 0.91112 0.24345 0.16009 0.18746 1.17457 0.81392 0.80684 0.22255 0.84481 0.78705 0.83205 0.04197 0.11177 0.11313 1.17434 0.81411 0.75391 0.47100 0.90814 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AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.806886 0.000000 5.476492 2.335399 0.000000 6.992624 1.513897 2.795085 0.000000 4.124846 2.404955 2.473771 3.819487 0.000000 2.649895 3.479518 3.116037 4.779809 1.521212 0.000000 7.517839 2.417689 4.193449 1.529881 4.765936 5.603896 0.000000 8.138274 2.477713 3.297963 1.534768 4.494512 5.701407 2.573542 0.000000 5.048816 1.391735 1.254261 2.478716 1.527296 2.531543 3.673520 3.192249 0.000000 2.642260 4.327554 3.159324 5.370942 2.623427 1.450863 6.345332 6.257642 3.148395 0.000000 1.794159 4.305509 4.408738 5.646885 2.561705 1.386593 6.179165 6.708526 3.676527 2.361137 0.000000 1.797447 5.485249 4.457479 6.506934 3.812499 2.370804 7.325060 7.520321 4.428732 1.382508 2.537048 0.000000 6.798825 2.116074 2.446030 1.106014 4.034759 4.733251 2.192264 2.177804 2.567455 5.036046 5.676127 6.112103 0.000000 4.443675 2.403341 3.328849 3.916351 1.100797 2.172022 4.579783 4.609298 2.156995 3.520315 2.681872 4.539227 4.377555 0.000000 4.673617 3.131412 2.759319 4.446401 1.107795 2.158363 5.547946 4.796553 2.130488 2.955569 3.235691 4.190536 4.676666 1.788214 0.000000 8.453040 3.398142 4.864694 2.169876 5.771049 6.582894 1.105103 2.846417 4.556857 7.202814 7.198159 8.168971 2.553860 5.654960 6.511241 0.000000 6.889457 2.649726 4.372639 2.181965 4.720577 5.289963 1.103215 3.524546 3.787944 6.024647 5.680476 6.842177 2.524345 4.515673 5.651293 1.791855 0.000000 7.875750 2.670810 4.778802 2.180761 4.923479 5.910457 1.104199 2.824945 4.052904 6.841881 6.389629 7.846910 3.108100 4.512872 5.646055 1.791932 1.791035 0.000000 9.033882 3.443746 4.092317 2.174922 5.542700 6.672814 2.843757 1.105438 4.166849 7.127956 7.677204 8.356558 2.546182 5.680425 5.861211 2.670616 3.852499 3.193781 0.000000 7.996681 2.747567 2.785503 2.184810 4.254970 5.468497 3.522646 1.102849 2.963892 5.868732 6.624727 7.192095 2.492968 4.577404 4.345063 3.847972 4.351655 3.830367 1.787550 0.000000 8.476439 2.721890 3.993442 2.183622 4.648861 5.998735 2.827302 1.104501 3.607028 6.753019 6.907363 8.027629 3.097175 4.536929 4.885660 3.203883 3.828342 2.629610 1.791345 1.798410 0.000000 3.700487 4.354017 2.639655 5.202373 2.910220 2.238359 6.361534 5.916475 3.040850 1.092508 3.385668 2.186921 4.751439 3.961515 3.028076 7.126187 6.180990 6.935261 6.722422 5.380834 6.514867 0.000000 2.511043 4.449690 5.050645 5.844073 2.936311 2.235428 6.172137 6.904629 4.113519 3.418472 1.089074 3.597238 6.049462 2.619565 3.635103 7.233421 5.651446 6.214361 7.892513 6.946364 6.951167 4.400337 0.000000 2.513003 6.394046 5.128643 7.295878 4.814872 3.427595 8.144279 8.292473 5.296630 2.235674 3.595905 1.088252 6.780107 5.599211 5.116070 8.918431 7.646829 8.745267 9.065247 7.910377 8.880875 2.678214 4.631423 0.000000 2.0048108 0.3314135 0.3124442 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4596 LenP2D= 15370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -897.529828583459 -897.516743814670 0.013084768789 -897.789062203207 -0.272318388537 -897.754822853137 0.034239350070 -897.882862736856 -0.128039883719 -897.909721886053 -0.026859149197 -897.911045670896 -0.001323784842 -897.911195600586 -0.000149929690 -897.911203992480 -0.000008391894 -897.911205422573 -0.000001430093 -897.911256634818 -0.000051212245 -897.911256672295 -0.000000037476 -897.911256720527 -0.000000048232 -897.911256813537 -0.000000093010 -897.911256820347 -0.000000006810 -897.911256820504 -0.000000000157 -897.911256820579 -0.000000000075 -897.911256820585 -0.000000000005 -897.911256821 18 8.954175901173e+02 -3.659328147876e+03 1.092570383141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82986733e-01 -9.96058750e-04 -7.21934660e-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 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.054112371 0.012929978 0.015060599 0.005619248 0.024004866 -0.017148165 0.000649706 -0.026403537 0.027697891 -0.034268135 -0.021507427 0.013747947 0.008872641 0.001105071 0.002856371 -0.022181511 0.010284442 -0.004056917 0.003115212 0.010300788 -0.003019155 0.000782157 -0.009809985 -0.003819209 0.015853481 0.022642870 -0.017913498 0.005224400 -0.012209133 -0.001779083 -0.012900122 0.023326623 -0.001194896 -0.006917476 -0.034049890 -0.006377069 0.001528313 -0.003446565 0.007369698 -0.002607646 0.005691688 -0.003435904 -0.006179616 0.002337280 -0.005741977 -0.003097123 -0.004410061 0.001887983 -0.001600370 0.004703939 0.004234258 -0.000351187 -0.000303093 -0.006884379 -0.005093252 -0.002720412 0.000238448 0.004128462 -0.002662482 0.004511242 -0.002184437 0.002850385 -0.006909850 -0.004753944 -0.003507479 -0.000438348 -0.000756229 0.004604842 0.000646629 0.003005058 -0.003752708 0.000467384 0.054112371 0.013025519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.934568493917 -897.934592955645 -0.000024461728 -897.934592902971 0.000000052674 -897.934593034265 -0.000000131295 -897.934593075378 -0.000000041113 -897.934593082188 -0.000000006810 -897.934593082596 -0.000000000408 -897.934593082627 -0.000000000031 -897.934593082630 -0.000000000003 -897.934593083 9 8.944526004387e+02 -3.619832976238e+03 1.073505078894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115366 -18.804725 -18.760281 -10.030404 -9.965035 -9.926806 -9.926307 -9.924450 -9.923341 -9.905736 -9.894718 -9.893254 -7.716926 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0.54943 -0.69982 -0.28528 3.21639 -0.91852 1.28870 -0.07146 -1.94157 -1.89444 0.09690 0.16256 0.00178 -0.07867 -0.22856 -0.13868 -0.03025 0.00426 -0.00206 -0.09266 0.00117 -0.00419 -0.04284 0.00176 0.04570 0.01122 0.00038 -0.02907 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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|24 H 1S|2S 0.74105 1.22734 0.97762 1.00813 1.09525 0.83323 1.79956 1.79405 1.80197 0.21027 0.21083 0.21016 0.71911 0.65197 0.74642 0.59261 0.41153 0.69597 1.13245 0.85923 0.95442 0.90172 1.00750 1.19019 1.20704 0.19548 0.39301 0.43009 1.13253 0.85917 0.97441 0.85876 1.27661 1.04621 1.05574 0.44679 0.23258 0.37355 1.17452 0.81408 0.75148 0.53671 0.74520 0.89313 0.88138 0.02361 0.05772 0.08990 1.17419 0.81415 0.72251 0.72810 0.86871 0.93844 0.90057 0.10264 0.22298 0.16270 1.17440 0.81413 0.75678 0.32918 0.85452 0.89816 0.83260 -0.05286 -0.23211 0.05782 1.17423 0.81432 0.72665 0.69007 0.91014 0.88735 0.92093 0.19128 0.15560 0.21275 1.17423 0.81435 0.72708 0.68351 0.90857 0.91723 0.89244 0.19181 0.20490 0.16827 1.17468 0.81396 0.80934 0.24496 0.83211 0.84021 0.75171 0.03825 0.05843 0.14273 1.17439 0.81413 0.75469 0.49634 0.85696 0.93975 0.82144 0.05347 0.18168 0.13653 1.17439 0.81412 0.73911 0.77917 0.81799 0.96048 0.82731 0.17587 0.21131 0.26066 1.17444 0.81419 0.75310 0.65984 0.90577 0.81522 0.87338 0.19494 0.08562 0.26819 0.51292 0.25193 0.50915 0.24678 0.50433 0.25236 0.50771 0.28357 0.50907 0.25587 0.50851 0.26853 0.50776 0.27788 0.50886 0.23922 0.50819 0.27217 0.50737 0.21182 0.50853 0.21624 0.50779 0.22704 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 S O O C C C C C C C C C H H H H H H H H H H H H 0.272936 -0.271126 -0.256348 0.032284 -0.634990 0.567374 -0.683312 -0.682383 0.293627 -0.229380 -0.760414 -0.544677 0.235156 0.244066 0.243308 0.208715 0.235065 0.222956 0.214364 0.251918 0.219647 0.280812 0.275232 0.265170 0.00000 -7.69234191e-01 3.22182035e-01 -1.92646621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9552 0.8189 -0.4897 2.1756 -71.3134 -80.3860 -77.0673 -1.8130 0.2499 -1.9869 4.9421 -4.1304 -0.8117 -1.8130 0.2499 -1.9869 -98.6213 4.1720 3.1695 -9.6153 -26.6632 21.8873 -18.8910 -8.2414 0.9717 -6.9290 -3659.3722 -596.3598 -388.0776 -312.2366 -146.1694 -269.1855 -83.0687 -200.9521 -70.1049 -719.5862 -682.0866 -166.4064 -53.4260 -68.2023 -103.7039 0 -897.9345931 6.259E-9 1.928E-5 3.6743434,-3.0708599,-0.6034835,-1.3479167,0.1858281,-1.4772329 C01 [X(C9H12O2S1)] -0.7692342 0.322182 -0.1926466 @ 0.000026060 0.000023273 0.000003988 0.000060729 -0.000012963 -0.000026512 0.000013399 0.000019235 0.000001112 -0.000029585 -0.000013248 0.000051413 0.000001863 -0.000030455 -0.000017578 0.000021492 0.000034098 -0.000013596 -0.000014840 -0.000007704 -0.000003332 0.000026622 -0.000007753 0.000007326 -0.000073956 0.000010095 0.000007150 -0.000007708 -0.000005257 0.000018414 -0.000040405 -0.000019651 -0.000016328 -0.000009794 -0.000046879 -0.000011924 0.000004776 0.000004220 -0.000001651 0.000005321 0.000003722 -0.000003626 -0.000004933 -0.000000950 0.000000123 0.000015770 0.000002889 0.000000662 0.000007578 0.000011765 -0.000002577 -0.000005236 0.000007005 0.000001209 -0.000010756 0.000012686 0.000000087 -0.000011844 -0.000007809 0.000002147 0.000005382 0.000005725 0.000000151 -0.000004538 0.000001201 0.000005005 0.000009779 0.000001871 0.000000135 0.000014824 0.000014884 -0.000001797 172.16009999999994 AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104400 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000104400-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 000104400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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| 0.000164 0.000037 0.075181 0.034869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.582204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.9407489380 152 348 152 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 172.16009999999994 AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.806886 0.000000 5.476492 2.335399 0.000000 6.992624 1.513897 2.795085 0.000000 4.124846 2.404955 2.473771 3.819486 0.000000 2.649895 3.479517 3.116037 4.779808 1.521211 0.000000 7.517838 2.417688 4.193448 1.529881 4.765936 5.603895 0.000000 8.138273 2.477712 3.297962 1.534768 4.494512 5.701406 2.573543 0.000000 5.048816 1.391735 1.254262 2.478715 1.527296 2.531543 3.673520 3.192249 0.000000 2.642260 4.327554 3.159324 5.370941 2.623426 1.450863 6.345332 6.257641 3.148394 0.000000 1.794159 4.305509 4.408738 5.646884 2.561705 1.386593 6.179165 6.708526 3.676526 2.361137 0.000000 1.797447 5.485249 4.457479 6.506933 3.812499 2.370804 7.325060 7.520321 4.428731 1.382509 2.537047 0.000000 6.798825 2.116074 2.446030 1.106013 4.034759 4.733251 2.192264 2.177803 2.567455 5.036046 5.676127 6.112104 0.000000 4.443674 2.403342 3.328849 3.916351 1.100798 2.172022 4.579783 4.609299 2.156996 3.520314 2.681872 4.539227 4.377555 0.000000 4.673617 3.131412 2.759319 4.446401 1.107796 2.158363 5.547946 4.796553 2.130489 2.955568 3.235691 4.190535 4.676667 1.788215 0.000000 8.453040 3.398141 4.864693 2.169876 5.771049 6.582893 1.105103 2.846417 4.556857 7.202813 7.198160 8.168971 2.553859 5.654960 6.511241 0.000000 6.889457 2.649726 4.372639 2.181966 4.720577 5.289963 1.103215 3.524546 3.787944 6.024647 5.680476 6.842177 2.524345 4.515674 5.651293 1.791855 0.000000 7.875749 2.670810 4.778801 2.180761 4.923479 5.910456 1.104198 2.824945 4.052904 6.841880 6.389630 7.846909 3.108099 4.512872 5.646055 1.791932 1.791035 0.000000 9.033882 3.443746 4.092317 2.174923 5.542700 6.672814 2.843757 1.105439 4.166850 7.127956 7.677204 8.356558 2.546182 5.680426 5.861212 2.670615 3.852499 3.193780 0.000000 7.996681 2.747567 2.785503 2.184810 4.254970 5.468496 3.522646 1.102848 2.963892 5.868732 6.624727 7.192095 2.492968 4.577404 4.345063 3.847972 4.351655 3.830367 1.787551 0.000000 8.476439 2.721890 3.993441 2.183621 4.648862 5.998735 2.827301 1.104501 3.607029 6.753019 6.907363 8.027629 3.097174 4.536930 4.885660 3.203882 3.828341 2.629610 1.791344 1.798410 0.000000 3.700487 4.354016 2.639655 5.202372 2.910220 2.238359 6.361533 5.916474 3.040849 1.092507 3.385667 2.186921 4.751439 3.961515 3.028076 7.126186 6.180989 6.935260 6.722422 5.380834 6.514866 0.000000 2.511043 4.449690 5.050646 5.844072 2.936311 2.235428 6.172136 6.904629 4.113518 3.418472 1.089075 3.597238 6.049462 2.619565 3.635103 7.233421 5.651446 6.214361 7.892513 6.946363 6.951166 4.400337 0.000000 2.513003 6.394046 5.128643 7.295878 4.814872 3.427595 8.144279 8.292473 5.296629 2.235675 3.595904 1.088252 6.780108 5.599211 5.116069 8.918431 7.646829 8.745267 9.065247 7.910377 8.880874 2.678214 4.631424 0.000000 C9H12O2S 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 0 172.16009999999994 AuxInfo=1/0/N:7,8,10,12,5,11,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.1/rA:24SOO1CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s2;;s5;s4;s4;s2s3s5;s6;s1s6;s1s10;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0048114 0.3314136 0.3124442 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= 5050 NPrTT= 25040 LenC2= 4596 LenP2D= 15370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -897.576072841580 -897.526405068012 0.049667773568 -897.782887633427 -0.256482565416 -897.702121254298 0.080766379129 -897.899555163358 -0.197433909060 -897.932237619948 -0.032682456590 -897.934181587344 -0.001943967395 -897.934503015338 -0.000321427994 -897.934528216820 -0.000025201482 -897.934533821752 -0.000005604932 -897.934587989953 -0.000054168201 -897.934587638952 0.000000351001 -897.934588206398 -0.000000567447 -897.934588236109 -0.000000029711 -897.934588257573 -0.000000021464 -897.934588258031 -0.000000000458 -897.934588258137 -0.000000000106 -897.934588258138 -0.000000000001 -897.934588258136 0.000000000002 -897.934588258 19 8.944525588517e+02 -3.619832878136e+03 1.073504982088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 1.91D+02 5.82D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 8.54D+01 2.33D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 3.89D-01 7.40D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 5.08D-04 3.84D-03. 44 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 7.37D-08 2.85D-05. 5 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 8.02D-12 3.99D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 1.22D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.338 -5.878 107.498 10.814 11.833 88.036 229.057 -21.903 221.783 31.961 46.933 160.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.600S 2017-07-28T17:44:29.000+02:00 -88.11538 -18.80472 -18.76028 -10.03040 -9.96503 -9.92681 -9.92632 -9.92446 -9.92334 -9.90574 -9.89472 -9.89325 -7.71694 -5.73877 -5.73397 -5.72872 -1.00555 -0.92904 -0.80549 -0.73415 -0.70923 -0.66059 -0.63739 -0.63106 -0.56278 -0.51684 -0.49956 -0.48922 -0.45326 -0.44230 -0.41891 -0.41176 -0.39127 -0.38476 -0.36992 -0.35923 -0.35645 -0.34985 -0.33689 -0.33530 -0.32819 -0.31943 -0.31439 -0.30311 -0.29079 -0.25692 -0.23095 -0.22055 -0.20767 -0.05163 -0.04359 0.00677 0.02211 0.04987 0.05884 0.08368 0.10649 0.11100 0.11262 0.12726 0.13371 0.14120 0.14437 0.15906 0.15935 0.16736 0.16969 0.18190 0.18361 0.18643 0.19576 0.20873 0.23681 0.25202 0.26562 0.26988 0.27391 0.27972 0.28379 0.29912 0.30784 0.31915 0.32574 0.33098 0.33456 0.35587 0.35855 0.36734 0.37443 0.38956 0.39669 0.41061 0.43258 0.44711 0.45690 0.47730 0.48897 0.49266 0.51778 0.53664 0.54854 0.56973 0.58597 0.61262 0.63831 0.66376 0.66913 0.71699 0.76628 0.80011 0.80940 0.83078 0.83413 0.84689 0.85749 0.92885 0.93804 0.94357 0.97871 0.99036 0.99720 1.02288 1.05746 1.07408 1.09081 1.11000 1.12226 1.14669 1.16506 1.23541 1.24348 1.26258 1.33727 1.37109 1.65835 1.71972 5.08932 5.11488 5.21436 7.35194 22.31143 22.44794 22.47544 22.50956 22.61966 22.62506 22.63110 22.65647 22.71084 41.50986 41.53555 191.59590 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 S O O C C C C C C C C C H H H H H H H H H H H H 0.273014 -0.271126 -0.256382 0.032276 -0.634983 0.567401 -0.683213 -0.682514 0.293700 -0.229323 -0.760508 -0.544767 0.235164 0.244081 0.243301 0.208684 0.235049 0.222933 0.214378 0.251941 0.219665 0.280782 0.275256 0.265192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.273014 -0.271126 -0.256382 0.267440 -0.147601 0.567401 -0.016546 0.003470 0.293700 0.051458 -0.485252 -0.279575 0.00000 7.21916626e-01 3.91710712e-01 2.40253859e-01 1.48337594e+02 -5.87818645e+00 1.07498246e+02 1.08144738e+01 1.18325707e+01 8.80358765e+01 -12.9531 -4.8325 -0.0011 0.0016 0.0023 3.9694 11.5966 36.4024 52.1458 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 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 11.2936 36.3328 52.1397 90.9157 116.4362 176.4387 189.3476 224.0452 243.1156 288.2339 302.6042 382.2325 399.3355 437.4378 452.3477 522.4166 588.8396 610.1264 638.3099 688.1375 737.9190 754.7454 766.6975 800.1760 808.4119 877.1116 898.6135 913.0123 927.4184 936.0860 944.5124 954.8100 1089.0024 1098.6326 1114.3798 1157.2605 1158.9472 1183.6424 1218.0766 1231.8477 1299.9541 1328.2906 1335.1049 1378.8343 1380.8668 1396.7296 1447.1329 1456.9034 1460.2080 1465.1521 1473.4309 1488.0028 1556.5976 1628.3977 2989.8408 2993.2657 2995.7878 3027.8495 3084.7260 3093.5691 3097.9302 3099.5021 3104.7989 3184.0753 3225.0621 3239.8573 4.9177 3.7755 3.7682 5.3677 5.1661 2.6620 1.0687 4.9766 1.1942 4.0132 2.9176 2.9150 2.9855 4.1822 2.7960 4.3810 5.5032 3.7255 5.9180 1.2182 2.6912 4.0024 2.2113 3.2438 4.7826 3.0251 1.3799 3.3563 1.2104 2.4276 1.5544 2.4694 1.6834 1.2370 1.6441 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