Gaussian 09 GINC-KIMIK2069 CBGUSER 000074428 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,12,11,10,13,8,7,6,9,3,4,5,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s8;s7;s6;s7;s9s10;s11;s12s14;s8;s10;s11;s13;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22561.inp" -scrdir="/scratch/" chk=000074428.chk nprocshared=4 mem=3GB #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 000074428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 5 9 23 7 8 11 10 12 9 16 13 13 17 14 18 15 20 19 15 21 22 1.6443 1.6324 1.4514 1.4515 1.3611 0.986 1.4151 1.4044 1.4044 1.4045 1.4044 1.3951 1.0887 1.3918 1.395 1.088 1.3952 1.0881 1.3952 1.0881 1.0867 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 8 6 6 10 6 6 9 2 2 8 7 7 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 23 8 11 11 10 12 12 9 16 16 8 13 13 13 17 17 14 18 18 15 20 20 10 19 19 15 21 21 14 22 22 103.8344 108.9855 107.674 107.9002 107.3579 119.9307 118.9764 115.2787 119.278 119.2784 121.4436 119.2764 119.278 121.4456 120.6784 120.1255 119.1959 119.9755 119.9801 120.0444 120.6761 120.5335 118.7904 120.6758 120.5487 118.7756 120.6788 120.5369 118.7843 120.0467 120.4127 119.5405 120.0458 119.9501 120.0041 120.0432 119.9549 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 4 5 1 1 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 10 10 6 6 16 16 2 2 8 8 7 7 17 17 6 6 18 18 7 7 20 20 11 11 21 21 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 3 3 3 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 23 23 23 8 13 10 12 10 12 9 16 9 16 14 18 14 18 13 17 13 17 15 20 15 20 2 13 2 13 10 19 10 19 9 19 9 19 15 21 15 21 14 22 14 22 12 22 12 22 -174.8062 -60.0047 71.5567 -46.6875 -162.2587 67.1763 90.0042 -89.9995 -0.0018 180.0 -179.9945 0.0073 0.001 179.8616 179.9935 -0.1458 -0.0065 179.9999 -179.999 0.0073 -0.001 -179.9731 179.9971 0.0251 -0.0006 179.998 -179.9988 -0.0002 179.9989 0.0027 0.137 -179.8592 179.9982 -0.1197 -0.0055 179.8766 0.0047 -179.8784 179.9772 0.0941 -0.0011 -179.9995 179.9926 -0.0057 -0.007 -179.9956 179.9944 0.0057 0.0079 179.9965 -179.9938 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5462 LenP2D= 18428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00655 0.01836 0.01985 0.02000 0.02009 0.02086 0.02089 0.02093 0.02095 0.02106 0.02111 0.02165 0.02170 0.02176 0.02181 0.02184 0.02259 0.02670 0.09283 0.12639 0.14412 0.15145 0.15999 0.16000 0.16001 0.16005 0.16006 0.16044 0.16123 0.18187 0.19939 0.21999 0.22236 0.22635 0.23235 0.24227 0.24624 0.24864 0.25616 0.26961 0.34983 0.35034 0.35041 0.35075 0.35227 0.35263 0.35475 0.38664 0.41181 0.41917 0.43169 0.44143 0.45361 0.45672 0.45796 0.46525 0.46770 0.48407 0.49460 0.51198 0.53625 0.95131 RFO step: Lambda=-4.53879512D-08. 1 2 0.00103955 0.00000090 0.00000073 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4.05945 3.47097 3.04846 3.05677 2.56726 1.89703 2.74892 2.68689 2.71878 2.72525 2.69648 2.68418 2.07098 2.73497 2.62155 2.07111 2.63789 2.07114 2.64955 2.07108 2.06759 2.70444 2.06871 2.06978 1.49627 2.08385 1.91992 1.86850 1.92302 2.07698 2.07463 1.80945 2.07786 2.08035 2.12489 2.08020 2.07428 2.12869 2.10552 2.11031 2.06724 2.08299 2.10317 2.09638 2.11571 2.07015 2.09732 2.10418 2.07535 2.10365 2.10656 2.07927 2.09736 2.08988 2.06522 2.12809 2.09630 2.09949 2.08740 2.10471 2.09349 2.08499 2.82930 -1.58306 0.91055 -0.18570 -2.27081 1.72991 1.83443 -1.34579 -0.00802 3.12594 -3.13565 -0.00169 0.03567 -3.12205 -3.12025 0.00521 0.00327 3.14133 -3.12397 0.01409 -0.00841 3.13357 3.14107 -0.00014 0.00026 -3.13964 3.13399 -0.00591 3.05606 -0.04706 -0.06980 3.11027 -3.07247 0.06937 0.03020 -3.11115 -0.00253 3.13880 3.13867 -0.00318 -0.00337 3.13892 -3.14137 0.00091 -0.00033 -3.14140 3.13955 -0.00152 0.00189 -3.14022 -3.14039 0.00069 -0.00002 -0.00004 0.00001 0.00007 -0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00026 0.00015 0.00021 -0.00017 -0.00006 0.00010 -0.00007 0.00005 0.00003 -0.00002 0.00010 0.00002 0.00013 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00019 0.00018 -0.00001 -0.00020 -0.00010 0.00015 0.00016 0.00017 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 0.00008 0.00007 -0.00003 -0.00003 0.00013 -0.00001 -0.00012 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00152 -0.00184 -0.00135 0.00057 0.00046 0.00049 0.00009 0.00002 -0.00005 -0.00008 0.00003 0.00000 -0.00007 -0.00004 -0.00015 -0.00013 -0.00007 0.00003 0.00001 0.00011 0.00006 0.00005 0.00009 0.00008 0.00006 -0.00002 0.00003 -0.00005 0.00012 0.00018 0.00010 0.00016 -0.00011 -0.00005 -0.00018 -0.00011 0.00005 -0.00001 0.00006 0.00000 0.00009 0.00011 -0.00001 0.00001 -0.00005 -0.00006 0.00003 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00004 -0.00012 -0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00010 -0.00016 0.00006 0.00006 0.00003 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00051 -0.00068 -0.00058 -0.00043 -0.00053 -0.00053 0.00035 0.00051 -0.00002 0.00002 -0.00009 -0.00006 0.00012 0.00001 0.00019 0.00009 0.00020 -0.00002 0.00012 -0.00010 0.00000 0.00002 -0.00003 -0.00001 -0.00010 0.00007 -0.00007 0.00011 -0.00004 -0.00020 0.00006 -0.00010 0.00002 -0.00007 0.00018 0.00009 -0.00008 0.00001 -0.00010 -0.00001 -0.00018 -0.00021 0.00004 0.00002 0.00012 0.00016 -0.00006 -0.00001 0.00003 -0.00002 0.00005 0.00000 0.00048 -0.00038 0.00010 0.00021 -0.00021 -0.00007 0.00010 -0.00006 0.00005 0.00002 -0.00003 0.00007 0.00002 0.00016 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00017 0.00029 -0.00011 -0.00036 -0.00004 0.00021 0.00019 0.00023 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00007 0.00006 -0.00002 -0.00004 0.00009 0.00004 -0.00013 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00007 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00204 -0.00251 -0.00192 0.00015 -0.00007 -0.00004 0.00044 0.00053 -0.00007 -0.00007 -0.00006 -0.00006 0.00005 -0.00003 0.00004 -0.00004 0.00013 0.00000 0.00014 0.00001 0.00006 0.00007 0.00006 0.00007 -0.00004 0.00005 -0.00004 0.00005 0.00008 -0.00002 0.00016 0.00006 -0.00009 -0.00012 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00010 -0.00010 0.00003 0.00003 0.00007 0.00010 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00003 4.05994 3.47059 3.04857 3.05698 2.56705 1.89695 2.74902 2.68683 2.71883 2.72527 2.69645 2.68425 2.07100 2.73513 2.62152 2.07113 2.63788 2.07115 2.64957 2.07109 2.06761 2.70446 2.06872 2.06979 1.49610 2.08413 1.91981 1.86815 1.92297 2.07719 2.07481 1.80968 2.07790 2.08033 2.12487 2.08014 2.07426 2.12876 2.10558 2.11029 2.06720 2.08308 2.10321 2.09625 2.11573 2.07015 2.09730 2.10419 2.07530 2.10369 2.10658 2.07927 2.09733 2.08995 2.06513 2.12811 2.09628 2.09948 2.08742 2.10472 2.09345 2.08502 2.82726 -1.58558 0.90863 -0.18555 -2.27088 1.72987 1.83487 -1.34526 -0.00808 3.12587 -3.13571 -0.00175 0.03572 -3.12208 -3.12021 0.00517 0.00340 3.14134 -3.12383 0.01410 -0.00835 3.13364 3.14113 -0.00007 0.00022 -3.13959 3.13396 -0.00585 3.05613 -0.04708 -0.06964 3.11033 -3.07256 0.06925 0.03020 -3.11117 -0.00256 3.13880 3.13863 -0.00319 -0.00347 3.13882 -3.14135 0.00094 -0.00026 -3.14130 3.13953 -0.00151 0.00190 -3.14025 -3.14039 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005838 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.107707e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 5 9 23 7 8 11 10 12 9 16 13 13 17 14 18 15 20 19 15 21 22 2.1482 1.8368 1.6132 1.6176 1.3585 1.0039 1.4547 1.4218 1.4387 1.4421 1.4269 1.4204 1.0959 1.4473 1.3873 1.096 1.3959 1.096 1.4021 1.096 1.0941 1.4311 1.0947 1.0953 -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 2 2 2 3 3 4 1 1 7 7 8 6 6 10 6 6 9 2 2 8 7 7 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 23 8 11 11 10 12 12 9 16 16 8 13 13 13 17 17 14 18 18 15 20 20 10 19 19 15 21 21 14 22 22 85.7301 119.3957 110.0032 107.0574 110.1808 119.0021 118.8673 103.6741 119.0527 119.1952 121.7471 119.1865 118.8473 121.9647 120.6375 120.9121 118.4441 119.3467 120.5027 120.1135 121.2215 118.6108 120.1678 120.5604 118.9088 120.5305 120.6968 119.1333 120.1698 119.7414 118.3281 121.9305 120.109 120.2918 119.5992 120.5911 119.9479 119.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 4 5 1 1 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 10 10 6 6 16 16 2 2 8 8 7 7 17 17 6 6 18 18 7 7 20 20 11 11 21 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 3 3 3 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 9 23 23 23 8 13 10 12 10 12 9 16 9 16 14 18 14 18 13 17 13 17 15 20 15 20 2 13 2 13 10 19 10 19 9 19 9 19 15 21 15 21 14 22 14 22 12 22 12 162.1067 -90.7028 52.1705 -10.6396 -130.1081 99.1166 105.105 -77.1083 -0.4592 179.1032 -179.6594 -0.097 2.0437 -178.8802 -178.7773 0.2988 0.1876 179.9852 -178.9902 0.8073 -0.4817 179.5405 179.97 -0.0078 0.0149 -179.8882 179.5646 -0.3385 175.0991 -2.6964 -3.9994 178.2051 -176.0396 3.9746 1.7301 -178.2557 -0.1451 179.8401 179.8324 -0.1824 -0.1931 179.8466 -179.9873 0.0524 -0.0189 -179.989 179.8832 -0.0868 0.1085 -179.9213 -179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 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2.167655 5.897473 2.188526 1.095280 6.009860 4.831591 4.346130 6.837952 2.499654 2.510535 0.000000 2.291985 2.257686 1.003864 3.428793 3.264024 5.948495 6.371284 4.630165 3.562886 5.614017 7.115447 7.790603 4.239866 8.378603 8.674059 4.638313 6.315491 7.138734 3.916238 8.306695 9.277871 9.743966 0.000000 1.4078807 0.2383112 0.2230809 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 6105 NPrTT= 31214 LenC2= 5366 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.04188155009 -1082.83503837211 0.206843177982 -1083.37519745751 -0.540159085404 -1082.12561008472 1.249587372786 -1083.52494118613 -1.399331101402 -1083.61833060479 -0.093389418667 -1083.63106433869 -0.012733733896 -1083.63305272661 -0.001988387924 -1083.63332490409 -0.000272177474 -1083.63336129064 -0.000036386550 -1083.63336616482 -0.000004874183 -1083.63331631656 0.000049848262 -1083.63331636627 -0.000000049714 -1083.63331653675 -0.000000170477 -1083.63331660736 -0.000000070606 -1083.63331662419 -0.000000016832 -1083.63331662505 -0.000000000865 -1083.63331662514 -0.000000000084 -1083.63331662515 -0.000000000014 -1083.63331662516 -0.000000000014 -1083.63331663 20 1.081556953043e+03 -4.734149556266e+03 1.475872160926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.30970147e-01 -5.66725773e-01 -1.13096064e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012865845 0.004355255 -0.032728910 -0.000228107 -0.006589886 -0.086057652 0.052374284 0.024857111 -0.043199092 -0.041648931 0.133072609 0.072457084 0.024540423 -0.141518497 0.084666990 0.005757574 0.008311006 -0.003461336 -0.005526782 -0.011475385 0.003017412 0.020493074 0.006535585 -0.005740726 -0.045386543 0.015782483 0.006507422 0.018774969 -0.011938840 -0.003073935 -0.016557437 0.016946425 0.000869986 -0.022256360 -0.001637802 0.005052009 -0.008382783 -0.030221410 0.005431165 0.009665495 0.023886354 -0.005259834 -0.007066773 -0.024901455 0.004878807 0.001683742 0.004503315 -0.000218704 -0.002908303 -0.004043624 0.001108304 0.003944849 0.004189501 -0.001309518 0.005036116 -0.002888154 -0.000221697 0.000601239 -0.005879397 0.000752731 -0.003617740 0.005065097 0.000138793 -0.005915180 -0.001523096 0.001461873 0.003757327 -0.004887197 -0.005071172 0.141518497 0.032713031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.72437751209 -1083.72440751396 -0.000030001873 -1083.72439138551 0.000016128454 -1083.72440751092 -0.000016125412 -1083.72440828185 -0.000000770930 -1083.72440836390 -0.000000082056 -1083.72440842258 -0.000000058676 -1083.72440842506 -0.000000002482 -1083.72440842511 -0.000000000047 -1083.72440842519 -0.000000000078 -1083.72440842520 -0.000000000010 -1083.72440843 11 1.079459334607e+03 -4.590217744107e+03 1.406017575775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -88.307445 -18.814314 -18.809991 -18.803871 -18.802166 -9.995193 -9.955025 -9.954660 -9.948105 -9.944160 -9.942696 -9.941271 -9.940292 -9.939868 -9.937143 -7.897996 -5.918142 -5.917409 -5.913632 -1.009228 -0.958512 -0.928478 -0.910520 -0.827369 -0.772456 -0.736822 -0.698972 -0.679628 -0.628849 -0.597065 -0.576024 -0.572586 -0.499575 -0.494125 -0.484279 -0.470153 -0.446327 -0.433146 -0.424285 -0.421832 -0.407189 -0.404458 -0.395770 -0.378969 -0.370316 -0.360342 -0.343026 -0.337619 -0.327407 -0.301773 -0.291675 -0.287485 -0.286818 -0.275937 -0.258032 -0.255226 -0.245734 -0.226386 -0.187653 -0.105204 -0.099462 -0.069151 -0.043868 -0.031117 0.019558 0.022048 0.055710 0.079612 0.089557 0.092375 0.097689 0.105840 0.111013 0.130183 0.146738 0.156445 0.160741 0.190671 0.196617 0.214645 0.225674 0.233278 0.239725 0.263526 0.272462 0.276529 0.299666 0.307594 0.317011 0.324166 0.331081 0.331908 0.341519 0.346836 0.358750 0.365719 0.372011 0.376050 0.384481 0.388526 0.393490 0.396793 0.415215 0.429520 0.435610 0.448673 0.464185 0.470411 0.487053 0.514154 0.529768 0.535168 0.553860 0.562213 0.584948 0.595717 0.605283 0.613684 0.629604 0.645054 0.649137 0.670851 0.686638 0.693565 0.722735 0.724908 0.733848 0.751123 0.763668 0.790443 0.810830 0.821475 0.846839 0.877638 0.905623 0.917327 0.933858 0.938432 0.953048 0.981870 1.005950 1.020211 1.032768 1.098255 1.132948 1.176905 1.195608 1.255940 1.286754 1.331317 1.341745 1.405777 1.434611 1.534580 1.704029 5.002542 5.023158 5.059755 7.099242 22.217163 22.426789 22.511361 22.533375 22.546105 22.628844 22.654426 22.688427 22.721009 22.747629 41.353244 41.366016 41.420790 41.520291 191.292927 121.098251 29.117991 29.118776 29.118309 29.118349 15.956505 15.953982 15.953484 15.953127 15.955861 15.954425 15.954270 15.954386 15.955759 15.954250 18.407272 17.469560 17.474220 17.480152 2.606403 2.620999 2.771842 2.906646 1.511642 1.568428 1.612203 1.701147 1.738690 3.075003 1.552209 1.711153 1.363433 1.667831 1.241612 1.532263 2.030333 1.771471 1.292643 2.114357 1.925655 1.396842 1.388293 1.365349 1.461711 1.639933 1.984506 1.670710 1.645804 1.432066 1.345285 2.218989 1.944733 1.645161 2.298666 2.415017 2.454243 1.523790 1.633676 2.798850 3.020720 1.783523 1.632986 1.534468 3.096207 2.402037 2.490890 1.676763 1.186745 1.379414 1.194317 1.707797 1.176540 1.223835 1.245825 1.380936 1.995933 1.480685 1.078571 1.275673 1.098153 1.530357 1.285019 1.506435 1.394716 1.437404 1.439613 2.096971 1.892024 1.594864 1.963651 1.518467 1.433921 2.087893 2.258335 1.434687 1.729323 2.007251 1.655160 1.901860 1.917871 2.082434 2.025172 2.088929 2.270069 1.886855 2.227511 2.394671 2.135159 2.534576 1.514640 2.434263 2.382106 2.354970 2.567055 2.762794 2.225521 2.568240 2.887541 2.530735 2.723717 2.565680 2.635073 2.418547 2.691546 2.422503 2.702607 2.610383 2.378856 2.260892 2.336086 2.479637 2.750565 2.772161 2.959474 2.910120 2.950857 2.949210 2.926275 2.930887 2.969928 3.010745 2.965679 2.935518 2.635255 2.693321 2.786277 2.750218 2.926854 3.320196 4.416049 4.157451 3.000662 2.941620 4.801030 5.288584 13.814562 13.867237 13.843926 29.589008 57.412138 57.408063 57.408099 57.402318 57.399670 57.402752 57.403708 57.398587 57.389122 57.375927 105.859994 105.858018 105.854826 105.840531 495.036313 1.079459334607D+03 PT3232.800S Tue Jun 6 16:48:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 1.281503 -0.482811 -0.562641 -0.477228 -0.485219 0.422201 0.410009 -0.528335 0.357539 -0.400500 -0.411433 -0.417561 -0.382264 -0.244990 -0.239812 0.265530 0.247369 0.248484 0.259734 0.247613 0.239420 0.238537 0.414856 0.00000 -9.99519 -9.95502 -9.95466 -9.94810 -9.94416 -9.94270 -9.94127 -9.94029 -9.93987 -9.93714 -7.89800 -5.91814 -5.91741 -5.91363 -1.00923 -0.95851 -0.92848 -0.91052 -0.82737 -0.77246 -0.73682 -0.69897 -0.67963 -0.62885 -0.59706 -0.57602 -0.57259 -0.49957 -0.49413 -0.48428 -0.47015 -0.44633 -0.43315 -0.42428 -0.42183 -0.40719 -0.40446 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74123 1.22709 0.98022 1.00402 1.21504 0.51428 1.79702 1.79468 1.79465 0.21043 0.20852 0.21008 0.68063 0.67927 0.65791 0.55081 0.23167 0.39453 1.13265 0.85901 0.97309 0.91894 1.01745 1.33922 0.96262 0.28144 0.49926 0.41505 1.13266 0.85916 0.96818 0.96428 1.04427 1.32641 0.96435 0.44674 0.56153 0.29341 1.13293 0.85881 0.99213 1.01070 1.13597 0.94760 1.15385 0.45877 0.33829 0.43635 1.13291 0.85883 0.98985 1.01004 1.15576 0.95868 1.12646 0.47182 0.34754 0.42561 1.17436 0.81385 0.75666 0.44279 0.92024 0.91127 0.77673 -0.09815 -0.28820 0.19238 1.17438 0.81384 0.75871 0.45526 0.92457 0.90801 0.76479 -0.07906 -0.29136 0.18075 1.17442 0.81389 0.75858 0.59312 0.92056 0.94479 0.73090 0.12870 0.22461 0.22139 1.17446 0.81404 0.77488 0.33881 0.79956 0.93505 0.79520 -0.02554 -0.08663 0.18511 1.17439 0.81400 0.75550 0.55007 0.91910 0.93373 0.75723 0.09298 0.13486 0.23925 1.17440 0.81401 0.75705 0.55407 0.91828 0.93393 0.75079 0.08354 0.16298 0.23217 1.17438 0.81402 0.75463 0.55388 0.90934 0.94256 0.76059 0.06308 0.19088 0.23583 1.17440 0.81403 0.75579 0.55583 0.94039 0.90989 0.75791 0.10389 0.10688 0.22176 1.17441 0.81415 0.75584 0.53393 0.92890 0.91981 0.75707 0.06774 0.05740 0.22464 1.17444 0.81413 0.75933 0.53879 0.94292 0.90965 0.73968 0.14110 -0.02669 0.22711 0.50891 0.21741 0.51355 0.23996 0.51401 0.23468 0.50894 0.22387 0.51431 0.23547 0.51443 0.24433 0.51455 0.24600 0.46867 0.13191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 1.107928 -0.398746 -0.560998 -0.465392 -0.477489 0.398078 0.390131 -0.510948 0.295075 -0.371097 -0.381234 -0.399200 -0.340785 -0.233885 -0.220456 0.273684 0.246489 0.251310 0.267191 0.250220 0.241246 0.239454 0.399425 0.00000 -3.20878207e+00 -3.33792890e-01 -9.25453992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1559 -0.8484 -2.3523 8.5306 -104.6856 -87.4931 -99.3429 -4.7160 -11.9139 -1.2656 -7.5118 9.6808 -2.1690 -4.7160 -11.9139 -1.2656 -301.1796 -12.1994 -33.5374 -73.1446 -16.3284 -31.3546 -28.1119 -2.1786 -16.5823 6.6137 -5382.2838 -680.8181 -358.0382 -112.6164 -279.1230 -37.9452 -13.7935 -162.5497 10.3588 -998.0995 -952.9770 -205.8493 -3.5176 -75.0024 -4.9795 0 -1083.7244084 8.314E-9 2.477E-5 -5.5848117,7.1974332,-1.6126216,-3.506222,-8.8577245,-0.9409464 C01 [X(C10H8O4S1)] -3.2087821 -0.3337929 -0.925454 @ 0.000002306 0.000054391 -0.000051092 -0.000036816 -0.000008214 0.000040762 -0.000054342 0.000019837 0.000011365 0.000031276 0.000024918 -0.000020735 -0.000016576 -0.000063524 0.000026774 0.000034191 0.000018235 -0.000013543 -0.000027390 -0.000032457 0.000014994 -0.000027799 -0.000010687 0.000004170 0.000087827 0.000032699 -0.000042910 0.000020603 0.000006437 0.000006187 -0.000019215 0.000004710 -0.000012761 0.000008787 0.000006619 0.000000807 -0.000039131 -0.000043577 0.000027463 0.000001750 0.000005088 -0.000006190 -0.000004516 0.000001625 -0.000000682 0.000001426 0.000001952 -0.000012791 0.000000503 -0.000002726 0.000014937 0.000004918 -0.000000102 -0.000016281 0.000008149 -0.000001203 0.000010209 -0.000001311 -0.000000660 0.000013012 -0.000000915 0.000002831 -0.000012281 -0.000001703 -0.000001357 0.000003352 0.000027978 -0.000014836 0.000015235 216.1695999999999 AuxInfo=1/0/N:15,14,12,11,10,13,8,7,6,9,2;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.1,3.1,4.3/rA:23S3O1OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s6;s2s8;s7;s6;s7;s9s10;s11;s12s14;s8;s10;s11;s13;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074428 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,12,11,10,13,8,7,6,9,2;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.1,3.1,4.3/rA:23S3O1OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s6;s2s8;s7;s6;s7;s9s10;s11;s12s14;s8;s10;s11;s13;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26762.inp" -scrdir="/scratch/" chk=000074428-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 000074428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000033 0.054457 0.012050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.606526e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.0164402285 174 404 174 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:15,14,12,11,10,13,8,7,6,9,2;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.1,3.1,4.3/rA:23S3O1OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s6;s2s8;s7;s6;s7;s9s10;s11;s12s14;s8;s10;s11;s13;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.148170 0.000000 1.836759 2.720434 0.000000 1.613176 3.258657 2.777463 0.000000 1.617575 3.099753 2.835523 2.783741 0.000000 5.208665 3.699500 6.370157 5.754159 5.657048 0.000000 5.628954 4.209816 6.812524 6.429003 5.683775 1.454667 0.000000 3.980571 2.398875 5.035637 4.534791 4.696270 1.421843 2.479212 0.000000 3.046000 1.358534 4.004045 4.044997 3.574854 2.469327 2.852871 1.420405 0.000000 4.971510 3.689855 6.054885 6.053218 4.754411 2.498372 1.442142 2.848464 2.451773 0.000000 6.343721 4.895968 7.515414 6.628320 6.915989 1.438715 2.495532 2.498847 3.795503 3.808293 0.000000 7.002241 5.636228 8.231352 7.739041 6.949690 2.480946 1.426918 3.773968 4.279575 2.508918 2.844914 0.000000 3.720979 2.436439 4.681069 4.954676 3.619592 2.871838 2.465427 2.484946 1.447284 1.387267 4.310149 3.775172 0.000000 7.558555 6.137313 8.790149 7.879690 7.956010 2.461850 2.858834 3.768722 4.931100 4.300681 1.395910 2.460950 5.142265 0.000000 7.844353 6.447202 9.105793 8.372613 7.969662 2.845342 2.458573 4.266900 5.124529 3.787623 2.449693 1.402083 4.923991 1.431128 0.000000 4.050157 2.618570 4.990299 4.282518 5.076609 2.196283 3.483499 1.095916 2.168281 3.943734 2.756444 4.671985 3.468216 4.145149 4.931518 0.000000 5.704258 4.587669 6.744905 6.870729 5.217270 3.484986 2.189678 3.944308 3.451494 1.095986 4.681538 2.733677 2.157271 4.933742 4.129814 5.039620 0.000000 6.409128 5.020926 7.505959 6.481347 7.201753 2.189897 3.484540 2.728164 4.142568 4.684568 1.095999 3.940893 4.950222 2.168908 3.448702 2.528956 5.635706 0.000000 3.579419 2.665136 4.329874 5.021141 3.166008 3.965266 3.469365 3.461281 2.189646 2.174203 5.403813 4.679290 1.094124 6.217116 5.912332 4.348368 2.516780 6.021748 0.000000 7.538444 6.258294 8.748310 8.393220 7.272695 3.473821 2.181729 4.656408 4.919128 2.736926 3.940860 1.095967 4.118584 3.455255 2.170599 5.627397 2.503363 5.036847 4.844956 0.000000 8.448887 7.055707 9.676599 8.636264 8.923297 3.456967 3.953407 4.660326 5.911030 5.395341 2.165307 3.445526 6.214387 1.094717 2.189565 4.856496 6.009557 2.504854 7.295429 4.350171 0.000000 8.895662 7.526239 10.177226 9.416252 8.946239 3.940575 3.450066 5.362163 6.194219 4.673510 3.435134 2.167655 5.897473 2.188526 1.095281 6.009860 4.831591 4.346131 6.837952 2.499655 2.510536 0.000000 2.291985 2.257686 1.003863 3.428793 3.264024 5.948495 6.371284 4.630165 3.562887 5.614018 7.115447 7.790604 4.239867 8.378603 8.674059 4.638313 6.315490 7.138734 3.916238 8.306696 9.277871 9.743967 0.000000 C10H8O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,12,11,10,13,8,7,6,9,2;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.1,3.1,4.3/rA:23S3O1OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s6;s2s8;s7;s6;s7;s9s10;s11;s12s14;s8;s10;s11;s13;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4078809 0.2383112 0.2230809 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= 6105 NPrTT= 31214 LenC2= 5366 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.08065724461 -1083.20970584790 -0.129048603289 -1075.47916705301 7.730538794887 -1083.06517726234 -7.586010209332 -1080.96086322257 2.104314039774 -1083.59695976805 -2.636096545480 -1083.51311561629 0.083844151759 -1083.56176025521 -0.048644638920 -1083.71243880345 -0.150678548234 -1083.70328037089 0.009158432551 -1083.70038257451 0.002897796388 -1083.70030721963 0.000075354879 -1083.70833044027 -0.008023220643 -1083.71128264745 -0.002952207179 -1083.66325689177 0.048025755682 -1083.71971640939 -0.056459517621 -1083.71724602001 0.002470389383 -1083.71350615027 0.003739869732 -1083.72300230815 -0.009496157875 -1083.72422516311 -0.001222854964 -1083.72436884826 -0.000143685143 -1083.72438321344 -0.000014365186 -1083.72438431567 -0.000001102227 -1083.72438456058 -0.000000244909 -1083.72438456524 -0.000000004664 -1083.72438456778 -0.000000002535 -1083.72438456839 -0.000000000618 -1083.72438456845 -0.000000000052 -1083.72438456842 0.000000000030 -1083.72438457 29 1.079459556370e+03 -4.590218242873e+03 1.406017861706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 8.38D+03 8.44D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.09D+03 7.14D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 1.76D+01 6.32D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 2.85D-02 2.19D-02. 59 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 2.01D-05 3.76D-04. 16 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.32D-09 2.65D-06. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 7.03D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.862 4.601 144.907 0.760 -2.296 88.347 1636.241 34.696 396.325 -146.429 -15.557 253.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.400S Tue Jun 6 16:53:13 2017 -88.30742 -18.81431 -18.80999 -18.80386 -18.80216 -9.99519 -9.95503 -9.95466 -9.94810 -9.94416 -9.94270 -9.94127 -9.94029 -9.93987 -9.93715 -7.89798 -5.91812 -5.91739 -5.91362 -1.00922 -0.95851 -0.92847 -0.91052 -0.82737 -0.77246 -0.73682 -0.69897 -0.67963 -0.62884 -0.59707 -0.57602 -0.57259 -0.49957 -0.49413 -0.48428 -0.47015 -0.44632 -0.43315 -0.42428 -0.42183 -0.40719 -0.40446 -0.39577 -0.37897 -0.37031 -0.36034 -0.34303 -0.33762 -0.32741 -0.30177 -0.29167 -0.28748 -0.28682 -0.27593 -0.25803 -0.25522 -0.24573 -0.22639 -0.18765 -0.10520 -0.09946 -0.06915 -0.04387 -0.03111 0.01956 0.02206 0.05571 0.07961 0.08955 0.09237 0.09768 0.10584 0.11101 0.13018 0.14674 0.15644 0.16074 0.19068 0.19661 0.21464 0.22567 0.23327 0.23973 0.26353 0.27247 0.27654 0.29966 0.30761 0.31704 0.32417 0.33106 0.33193 0.34152 0.34684 0.35873 0.36572 0.37204 0.37605 0.38449 0.38853 0.39350 0.39680 0.41522 0.42954 0.43561 0.44868 0.46423 0.47044 0.48705 0.51416 0.52977 0.53517 0.55385 0.56223 0.58496 0.59572 0.60529 0.61369 0.62960 0.64507 0.64914 0.67086 0.68665 0.69357 0.72275 0.72491 0.73387 0.75119 0.76369 0.79044 0.81083 0.82148 0.84684 0.87763 0.90563 0.91732 0.93385 0.93843 0.95303 0.98187 1.00595 1.02021 1.03276 1.09824 1.13296 1.17691 1.19562 1.25593 1.28675 1.33133 1.34174 1.40577 1.43460 1.53457 1.70406 5.00255 5.02318 5.05978 7.09926 22.21716 22.42679 22.51136 22.53337 22.54610 22.62884 22.65443 22.68843 22.72101 22.74763 41.35325 41.36602 41.42079 41.52030 191.29295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 1.108123 -0.398830 -0.561029 -0.465437 -0.477551 0.398110 0.390153 -0.510876 0.295137 -0.371124 -0.381262 -0.399199 -0.340910 -0.233901 -0.220458 0.273678 0.246497 0.251319 0.267209 0.250221 0.241248 0.239465 0.399414 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 S O O O O C C C C C C C C C C 1.108123 -0.398830 -0.161614 -0.465437 -0.477551 0.398110 0.390153 -0.237198 0.295137 -0.124626 -0.129942 -0.148978 -0.073701 0.007347 0.019007 0.00000 -3.24853275e+00 2.83652800e-01 7.94783991e-01 3.98862404e+02 4.60069458e+00 1.44906951e+02 7.60266501e-01 -2.29606264e+00 8.83465468e+01 -11.8535 -7.4529 -0.0018 -0.0017 0.0001 2.7143 16.1944 26.8809 43.1877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9752 26.7357 43.1655 92.0465 109.9315 145.7884 183.3337 200.3452 248.7578 285.8328 301.7095 317.1203 340.8542 388.0679 408.4529 427.1335 463.7463 475.2398 513.7216 530.3812 548.2835 616.9193 656.3379 720.3314 752.0101 767.4575 775.5716 825.7299 844.6193 883.7947 896.9022 918.0604 945.5247 947.9306 968.9070 983.5839 999.6671 1023.2808 1091.2625 1118.3159 1149.4514 1171.9837 1178.2377 1238.0802 1263.4300 1276.2548 1341.5895 1405.7924 1413.3473 1441.9038 1447.5705 1497.2021 1550.8334 1588.3733 1623.1516 3131.5239 3136.7279 3137.6509 3151.7422 3152.7515 3170.8149 3175.1336 3450.0790 10.1574 6.9884 7.3220 7.4475 7.7885 6.1185 3.7667 6.0580 3.3405 3.0809 4.8229 2.7963 6.2281 5.3320 4.3605 6.5199 3.9960 3.3332 6.4161 4.4390 8.7039 6.7303 2.6013 5.9444 4.8421 1.3722 2.6749 1.3811 10.5589 1.5701 4.7297 1.6988 8.8541 4.5148 1.3894 1.3838 1.3720 2.2999 1.1682 1.7609 1.2535 1.6152 1.1453 2.0455 2.2044 1.7413 2.2015 3.2827 4.9162 1.9788 5.0389 3.3365 6.1996 5.6785 6.5748 1.0866 1.0898 1.0892 1.0927 1.0948 1.1004 1.0967 1.0653 0.0015 0.0029 0.0080 0.0372 0.0555 0.0766 0.0746 0.1433 0.1218 0.1483 0.2587 0.1657 0.4263 0.4731 0.4286 0.7008 0.5063 0.4435 0.9977 0.7357 1.5416 1.5092 0.6602 1.8173 1.6134 0.4762 0.9480 0.5548 4.4380 0.7225 2.2417 0.8436 4.6638 2.3902 0.7685 0.7888 0.8078 1.4189 0.8197 1.2975 0.9758 1.3071 0.9368 1.8474 2.0732 1.6711 2.3346 3.8223 5.7860 2.4240 6.2211 4.4065 8.7851 8.4408 10.2059 6.2783 6.3173 6.3178 6.3951 6.4114 6.5184 6.5145 7.4710 0.6044 1.3893 3.4967 23.8035 5.1281 7.9139 1.8178 42.4803 62.1815 17.1869 2.5569 39.9176 67.0683 28.9940 9.4744 24.2760 17.8019 19.8066 16.3210 44.4849 184.2945 4.8996 0.2657 4.7954 1.1752 57.0859 0.2210 17.2760 104.7728 39.1377 1.8360 25.3351 65.1632 17.2220 5.4479 3.9007 0.2217 0.9371 202.7187 21.7909 14.2662 53.4240 8.7081 3.7637 12.0338 10.9414 8.2790 19.5496 28.4037 31.1555 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