Gaussian 09 GINC-KIMIK2105 CBGUSER 000010279 EM64L-G09RevD.01 17-Apr-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 144.0838 0 1 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29987.inp" -scrdir="/scratch/" chk=000010279.chk nprocshared=8 mem=21GB #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 000010279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 11 11 11 5 18 7 19 9 5 6 9 8 7 12 10 10 13 11 14 15 16 17 1.3628 0.9726 1.3609 0.9727 1.2461 1.3951 1.3949 1.4564 1.3949 1.3949 1.0858 1.3948 1.3948 1.0867 1.5237 1.0866 1.0931 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 6 1 1 4 4 4 7 2 2 6 5 5 10 3 3 4 7 7 8 9 9 9 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 6 9 9 4 8 8 7 12 12 6 10 10 10 13 13 4 11 11 8 14 14 15 16 17 16 17 17 109.0628 109.0306 119.9893 120.8368 119.1739 120.8662 119.1375 119.9962 120.0054 121.8708 118.1238 120.0194 119.9777 120.0028 120.0092 120.7905 119.2004 121.3715 118.4278 120.2007 119.9971 120.3356 119.6673 110.3391 110.3356 108.9976 111.3723 107.849 107.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 12 12 2 2 6 6 5 5 13 13 3 3 3 4 4 4 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 8 6 10 1 8 1 8 7 12 7 12 3 11 3 11 10 13 10 13 2 10 2 10 8 14 8 14 7 14 7 14 15 16 17 15 16 17 -179.973 -0.0465 -0.047 -179.9692 179.9306 0.0047 -0.1216 179.9526 -0.0095 -179.9846 -179.9582 0.0667 0.0214 -179.9407 179.9697 0.0076 -179.9272 0.05 0.0 179.9771 -179.9127 0.0095 0.0633 179.9855 179.9175 -0.0491 -0.0047 -179.9713 0.0 179.9668 -179.9775 -0.0107 -118.2293 118.2748 0.0221 61.7338 -61.762 179.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3250 LenP2D= 11728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00452 0.00824 0.01342 0.01893 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02166 0.02184 0.02209 0.06755 0.07386 0.14225 0.16000 0.16000 0.16000 0.16000 0.16040 0.16119 0.16619 0.21940 0.22537 0.24107 0.24885 0.25000 0.25024 0.25701 0.29564 0.34251 0.34393 0.34458 0.34955 0.35187 0.35193 0.37776 0.38419 0.41326 0.42455 0.43656 0.46463 0.47059 0.51141 0.52112 0.52494 0.52869 0.54117 0.84257 RFO step: Lambda=-1.39453562D-05 EMin= 4.52010689D-03 1 2 3 0.00133287 0.00000139 0.00000000 0.00000090 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63890 1.87514 2.65790 1.86875 2.38925 2.70847 2.69474 2.84028 2.68449 2.66093 2.07145 2.67245 2.65245 2.07562 2.90238 2.06683 2.09055 2.09055 2.08025 1.91724 1.93865 2.05054 2.14566 2.08699 2.08776 2.10201 2.09342 2.13015 2.07311 2.07992 2.15671 2.03513 2.09135 2.11933 2.08387 2.07999 2.14278 2.08233 2.05808 2.08159 2.08476 2.11683 1.94921 1.94924 1.88120 1.88339 1.89995 1.89994 3.14136 -0.00017 -0.00014 3.14134 3.14148 -0.00017 -0.00016 3.14138 0.00010 -3.14155 -3.14145 0.00008 0.00020 3.14131 -3.14144 -0.00032 -3.14153 0.00011 0.00012 -3.14143 3.14151 0.00004 -0.00003 -3.14150 -3.14157 -0.00004 -0.00009 3.14144 0.00002 -3.14152 3.14156 0.00003 -2.08630 2.08599 -0.00016 1.05575 -1.05514 -3.14129 0.00057 -0.00002 0.00110 0.00005 -0.00073 -0.00060 0.00045 -0.00006 -0.00009 -0.00055 -0.00037 -0.00024 -0.00011 -0.00021 -0.00030 -0.00015 -0.00012 -0.00012 -0.00025 0.00028 0.00022 -0.00007 -0.00011 0.00018 0.00033 -0.00048 0.00016 -0.00012 0.00012 0.00000 -0.00010 -0.00006 0.00015 -0.00012 0.00000 0.00011 0.00014 -0.00051 0.00038 0.00000 -0.00027 0.00027 -0.00003 -0.00005 0.00032 0.00007 -0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00004 0.00010 0.00002 -0.00005 0.00002 -0.00006 -0.00008 -0.00011 -0.00021 0.00004 0.00003 -0.00007 -0.00001 -0.00017 -0.00003 0.00000 0.00000 -0.00001 -0.00016 -0.00021 0.00002 0.00022 -0.00024 0.00006 -0.00011 0.00006 -0.00009 -0.00009 0.00018 0.00000 -0.00011 0.00012 -0.00007 -0.00005 0.00012 0.00014 0.00009 -0.00023 -0.00002 -0.00007 0.00010 -0.00006 -0.00006 0.00008 -0.00018 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00015 -0.00001 -0.00014 0.00017 0.00001 0.00132 0.00009 0.00248 0.00020 -0.00093 -0.00129 0.00102 -0.00015 -0.00033 -0.00158 -0.00100 -0.00038 -0.00037 -0.00058 -0.00121 -0.00045 -0.00029 -0.00031 -0.00074 0.00144 0.00089 -0.00028 -0.00046 0.00074 0.00102 -0.00190 0.00088 -0.00068 0.00042 0.00026 -0.00027 -0.00064 0.00091 -0.00067 -0.00022 0.00090 0.00047 -0.00184 0.00137 -0.00015 -0.00186 0.00201 -0.00015 -0.00024 0.00196 0.00019 -0.00093 -0.00091 0.00016 0.00004 -0.00001 0.00014 0.00007 0.00019 0.00009 0.00021 -0.00012 -0.00004 -0.00014 -0.00006 -0.00115 0.00107 -0.00113 0.00109 -0.00001 -0.00005 -0.00013 -0.00017 0.00014 -0.00002 0.00007 -0.00009 -0.00006 -0.00002 0.00009 0.00013 -0.00001 -0.00005 0.00003 -0.00002 0.00093 0.00095 0.00096 -0.00121 -0.00119 -0.00118 0.00136 0.00013 0.00258 0.00022 -0.00099 -0.00128 0.00095 -0.00022 -0.00045 -0.00179 -0.00096 -0.00035 -0.00044 -0.00059 -0.00137 -0.00048 -0.00029 -0.00030 -0.00075 0.00128 0.00068 -0.00026 -0.00024 0.00051 0.00108 -0.00201 0.00093 -0.00077 0.00033 0.00044 -0.00027 -0.00076 0.00102 -0.00075 -0.00027 0.00102 0.00061 -0.00175 0.00114 -0.00017 -0.00194 0.00211 -0.00020 -0.00029 0.00205 0.00001 -0.00082 -0.00080 0.00016 0.00004 -0.00001 0.00014 0.00008 0.00019 0.00010 0.00022 -0.00012 -0.00004 -0.00014 -0.00007 -0.00115 0.00106 -0.00112 0.00108 -0.00002 -0.00005 -0.00013 -0.00017 0.00013 -0.00002 0.00006 -0.00010 -0.00006 -0.00002 0.00009 0.00013 -0.00001 -0.00005 0.00002 -0.00002 0.00077 0.00110 0.00095 -0.00135 -0.00102 -0.00117 2.64026 1.87527 2.66049 1.86897 2.38827 2.70719 2.69570 2.84006 2.68404 2.65914 2.07049 2.67210 2.65201 2.07503 2.90101 2.06634 2.09026 2.09025 2.07950 1.91852 1.93933 2.05028 2.14541 2.08749 2.08885 2.09999 2.09435 2.12938 2.07345 2.08036 2.15644 2.03437 2.09237 2.11858 2.08360 2.08101 2.14338 2.08058 2.05922 2.08142 2.08283 2.11894 1.94901 1.94894 1.88325 1.88340 1.89913 1.89914 3.14152 -0.00013 -0.00015 3.14148 3.14156 0.00002 -0.00005 -3.14159 -0.00002 3.14159 3.14159 0.00001 -0.00094 -3.14081 3.14063 0.00076 -3.14155 0.00005 -0.00002 3.14159 -3.14154 0.00001 0.00003 3.14159 3.14155 -0.00005 0.00000 3.14157 0.00001 -3.14157 3.14159 0.00001 -2.08554 2.08709 0.00079 1.05440 -1.05616 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001103 0.000235 0.005375 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.066688e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 11 11 11 5 18 7 19 9 5 6 9 8 7 12 10 10 13 11 14 15 16 17 1.3964 0.9923 1.4065 0.9889 1.2643 1.4333 1.426 1.503 1.4206 1.4081 1.0962 1.4142 1.4036 1.0984 1.5359 1.0937 1.1063 1.1063 1.1008 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 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 5 7 5 5 6 1 1 4 4 4 7 2 2 6 5 5 10 3 3 4 7 7 8 9 9 9 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 6 9 9 4 8 8 7 12 12 6 10 10 10 13 13 4 11 11 8 14 14 15 16 17 16 17 17 109.8496 111.0765 117.4872 122.9371 119.5756 119.62 120.4361 119.9439 122.0487 118.7807 119.1706 123.5702 116.6045 119.8254 121.4284 119.397 119.1745 122.772 119.3086 117.9194 119.2663 119.4482 121.2855 111.6815 111.683 107.7849 107.9101 108.8589 108.8585 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 18 18 19 19 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 12 12 2 2 6 6 5 5 13 13 3 3 3 4 4 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 5 5 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 4 8 6 10 1 8 1 8 7 12 7 12 3 11 3 11 10 13 10 13 2 10 2 10 8 14 8 14 7 14 7 14 15 16 17 15 16 179.9867 -0.01 -0.008 179.9853 179.9936 -0.0097 -0.009 -180.0123 0.0054 180.0023 180.0079 0.0048 0.0115 -180.016 180.0089 -0.0186 -179.9966 0.0062 0.0067 180.0094 -180.0048 0.0021 -0.0017 180.0052 180.0011 -0.0021 -0.0053 179.9915 0.001 -179.9958 179.9983 0.0015 -119.5365 119.5186 -0.0091 60.49 -60.4549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13229 0.85938 0.95524 0.88349 1.17497 0.99618 1.29909 0.37206 0.17695 0.50652 1.13222 0.85950 0.94611 0.88235 1.16599 1.00062 1.32133 0.38751 0.19187 0.52470 1.13252 0.85914 0.97761 0.86091 1.17703 1.26569 0.93162 0.29379 0.34496 0.34451 1.17423 0.81385 0.75329 0.39980 0.92730 0.91321 0.82549 -0.13544 -0.16981 0.22761 1.17434 0.81386 0.77453 0.29044 0.86428 0.89641 0.81691 0.06786 -0.05109 0.17865 1.17426 0.81395 0.74226 0.58107 0.92000 0.93790 0.80511 0.08045 0.19960 0.28061 1.17434 0.81397 0.77375 0.26112 0.85752 0.89363 0.82921 0.01085 -0.11490 0.18939 1.17429 0.81410 0.74661 0.52377 0.91426 0.93642 0.80652 0.02301 0.18027 0.27592 1.17456 0.81383 0.79209 0.31143 0.89436 0.90938 0.68833 0.06705 0.05555 0.17461 1.17432 0.81409 0.75242 0.52423 0.95398 0.90981 0.77679 0.13948 0.06892 0.23247 1.17417 0.81422 0.72784 0.70849 0.94770 0.88054 0.92332 0.27248 0.16295 0.19365 0.51963 0.23906 0.51751 0.25359 0.51424 0.22729 0.51114 0.25775 0.51114 0.25783 0.50826 0.22378 0.49602 0.15287 0.49369 0.15203 -3.0241 0.9820 -0.0009 3.1796 -79.6675 -43.4068 -65.7270 5.1725 0.0022 -0.0063 -16.7337 19.5270 -2.7932 5.1725 0.0022 -0.0063 -18.9403 -27.0642 -0.0060 -12.0918 4.2340 0.0044 4.5077 -0.7987 -0.0239 0.0113 -1546.4944 -613.9528 -72.3487 56.2060 -0.0400 -78.3355 -0.0269 0.0045 0.0142 -320.5222 -245.5724 -151.0145 -0.0299 0.0400 -8.7572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.636961 0.000000 2.701626 6.162704 0.000000 2.445962 3.784926 2.432050 0.000000 1.396445 4.240917 2.969977 1.433260 0.000000 3.725955 2.480178 3.696530 1.425996 2.444250 0.000000 4.232189 1.406502 4.905274 2.479361 2.835788 1.408106 0.000000 2.444978 3.689823 4.385808 2.470799 1.420570 2.800718 2.431234 0.000000 2.941046 5.011289 1.264337 1.503012 2.579893 2.531451 3.840686 3.869225 0.000000 3.734571 2.399944 5.187037 2.868218 2.463243 2.442036 1.414198 1.403616 4.370562 0.000000 4.471493 5.187884 2.420452 2.603786 3.944901 2.928318 4.333142 5.071128 1.535873 5.240080 0.000000 4.615591 2.728591 3.979867 2.177202 3.438384 1.096166 2.165410 3.896841 2.717768 3.430738 2.488580 0.000000 2.678540 4.561814 5.071875 3.462863 2.180878 3.899088 3.424473 1.098373 4.756696 2.163244 6.060962 4.995201 0.000000 4.624487 2.599754 6.266544 3.961869 3.459133 3.429386 2.171873 2.181921 5.463993 1.093717 6.295661 4.326894 2.507130 0.000000 4.955590 4.916428 3.156142 2.913633 4.279313 2.905095 4.224590 5.258407 2.199589 5.251004 1.106272 2.288043 6.283178 6.254993 0.000000 4.955268 4.916277 3.156063 2.913408 4.279013 2.904884 4.224364 5.258130 2.199609 5.250760 1.106274 2.287953 6.282914 6.254786 1.788966 0.000000 4.984417 6.287733 2.491613 3.504543 4.720944 4.010365 5.418170 5.961941 2.145590 6.262069 1.100822 3.579965 6.890540 7.333414 1.795253 1.795250 0.000000 0.992281 6.028169 3.663545 3.272843 1.968677 4.412789 4.657938 2.470260 3.924492 3.869317 5.449148 5.387822 2.270309 4.584694 5.897838 5.897561 5.976582 0.000000 6.099653 0.988899 6.199771 3.971937 4.718090 2.553067 1.989104 4.415269 4.973991 3.243765 4.852769 2.378380 5.371457 3.572253 4.492430 4.492408 5.929504 6.612464 0.000000 1.6626627 0.8832816 0.5789702 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3243 LenP2D= 11620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.390309252851 -534.372479813592 0.017829439259 -534.554191718085 -0.181711904493 -534.535596861609 0.018594856476 -534.610861950117 -0.075265088508 -534.628464132233 -0.017602182116 -534.629066474644 -0.000602342412 -534.629126584849 -0.000060110205 -534.629131883466 -0.000005298617 -534.629115143933 0.000016739534 -534.629114993730 0.000000150203 -534.629115249821 -0.000000256091 -534.629115274904 -0.000000025083 -534.629115280622 -0.000000005719 -534.629115282476 -0.000000001854 -534.629115282513 -0.000000000037 -534.629115282523 -0.000000000010 -534.629115283 17 5.329624733318e+02 -2.429019117634e+03 7.723951465684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18979136e+00 3.86348091e-01 -3.39273234e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025219079 -0.004093633 0.000012684 -0.033931007 0.006429703 0.000032514 0.027866205 -0.015466766 -0.000008834 0.009392993 0.015691105 0.000060482 -0.008828422 -0.010963190 -0.000093334 -0.010821195 -0.000580224 0.000011792 0.016670495 -0.004167685 -0.000079812 -0.014102921 0.002273598 0.000030071 0.011034014 0.015401678 0.000034145 -0.011496935 -0.011526097 0.000017662 0.001625953 -0.002415157 -0.000034687 0.005378443 0.005897855 0.000002082 -0.000853745 -0.007192806 0.000005551 -0.005631687 0.000793022 0.000009344 -0.005508020 0.007080397 0.003845408 -0.005494922 0.007089902 -0.003832881 0.003959992 -0.002065151 -0.000004280 -0.003832536 -0.017941134 0.000004754 -0.000645784 0.015754584 -0.000012662 0.033931007 0.009900444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.640840657483 -534.641016540637 -0.000175883154 -534.640998761786 0.000017778851 -534.641023286317 -0.000024524531 -534.641023941187 -0.000000654869 -534.640999558352 0.000024382835 -534.640999460330 0.000000098022 -534.640999643460 -0.000000183131 -534.640999665316 -0.000000021856 -534.640999674305 -0.000000008989 -534.640999675271 -0.000000000966 -534.640999675292 -0.000000000020 -534.640999675301 -0.000000000009 -534.640999675 13 5.321391391841e+02 -2.403639903374e+03 7.602366923611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.802816 -18.800143 -18.743620 -9.986927 -9.984602 -9.979481 -9.931967 -9.927450 -9.927414 -9.926592 -9.897737 -0.982883 -0.980630 -0.938672 -0.792699 -0.715819 -0.684661 -0.664777 -0.597482 -0.576089 -0.524206 -0.511915 -0.471626 -0.443730 -0.411531 -0.407346 -0.400364 -0.398821 -0.374613 -0.358126 -0.346305 -0.342790 -0.337379 -0.317581 -0.310110 -0.309320 -0.271846 -0.246014 -0.193842 -0.188319 -0.092956 -0.038749 -0.004632 0.015109 0.033476 0.069972 0.094781 0.103258 0.119679 0.134448 0.140186 0.150449 0.157791 0.172353 0.185156 0.213354 0.230651 0.234661 0.248360 0.256266 0.265984 0.267187 0.272520 0.312429 0.315465 0.323405 0.336525 0.347987 0.365529 0.372437 0.372810 0.383416 0.398754 0.403654 0.423403 0.428478 0.449243 0.450889 0.487737 0.496366 0.499747 0.523749 0.551195 0.588282 0.618778 0.643967 0.655039 0.680429 0.704005 0.719230 0.721145 0.758871 0.772620 0.796583 0.818474 0.850988 0.870323 0.908110 0.936073 0.951816 0.965572 1.009944 1.062701 1.076675 1.080299 1.099376 1.134790 1.147234 1.203596 1.218985 1.356326 1.404502 1.663537 1.692121 1.756657 22.253014 22.494253 22.547308 22.580497 22.619316 22.660226 22.675150 22.758230 41.495351 41.527380 41.553535 29.116975 29.116314 29.116931 15.957191 15.956419 15.956503 15.954269 15.952718 15.955212 15.954817 15.954721 2.562800 2.582500 2.637069 1.610128 1.614552 1.885615 1.495320 1.538665 1.745791 1.673540 1.585543 1.731128 1.523649 1.280813 1.474499 1.536247 1.038683 1.194736 1.737168 1.656901 1.591907 1.760007 2.243258 2.137733 1.664069 1.934514 1.301336 1.917448 2.421880 1.771773 1.710803 1.859585 1.481484 1.495495 1.561772 1.244949 1.963123 1.649868 1.052896 1.815887 1.593565 1.654613 1.144065 1.721143 1.891106 1.542032 1.566243 1.167432 1.430611 1.292808 1.261875 1.589825 1.792677 1.322502 1.432711 1.627562 1.732164 2.064445 1.458216 2.094978 2.394021 2.479517 1.493665 1.890476 2.197595 1.513147 2.408792 2.166832 1.559939 2.555808 2.334159 2.458748 2.416560 3.050256 2.378607 2.449618 2.661017 2.664721 2.479104 2.590900 2.260821 2.639810 2.808500 2.319289 2.896725 3.084199 2.914474 2.877342 2.852887 2.747365 3.032636 2.530592 2.803153 2.872709 2.752786 2.909333 2.731539 2.870708 2.615312 2.752069 2.851092 5.075753 5.098915 5.123150 57.411534 57.409824 57.407413 57.405639 57.387497 57.399103 57.391304 57.382106 105.847449 105.843853 105.844547 5.321391391841D+02 PT314.300S 2017-04-17T03:48:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.356165 -0.412203 -0.187785 0.270462 0.173809 -0.535219 0.311123 -0.395149 0.118813 -0.346500 -0.805369 0.241316 0.228901 0.258474 0.231108 0.231030 0.267959 0.351110 0.354286 0.00000 -9.97948 -9.93197 -9.92745 -9.92741 -9.92659 -9.89774 -0.98288 -0.98063 -0.93867 -0.79270 -0.71582 -0.68466 -0.66478 -0.59748 -0.57609 -0.52421 -0.51192 -0.47163 -0.44373 -0.41153 -0.40735 -0.40036 -0.39882 -0.37461 -0.35813 -0.34631 -0.34279 -0.33738 -0.31758 -0.31011 -0.30932 -0.27185 -0.24601 -0.19384 -0.18832 -0.09296 -0.03875 -0.00463 0.01511 0.03348 0.06997 0.09478 0.10326 0.11968 0.13445 0.14019 0.15045 0.15779 0.17235 0.18516 0.21335 0.23065 0.23466 0.24836 0.25627 0.26598 0.26719 0.27252 0.31243 0.31546 0.32341 0.33652 0.34799 0.36553 0.37244 0.37281 0.38342 0.39875 0.40365 0.42340 0.42848 0.44924 0.45089 0.48774 0.49637 0.49975 0.52375 0.55119 0.58828 0.61878 0.64397 0.65504 0.68043 0.70400 0.71923 0.72114 0.75887 0.77262 0.79658 0.81847 0.85099 0.87032 0.90811 0.93607 0.95182 0.96557 1.00994 1.06270 1.07668 1.08030 1.09938 1.13479 1.14723 1.20360 1.21899 1.35633 1.40450 1.66354 1.69212 1.75666 22.25301 22.49425 22.54731 22.58050 22.61932 22.66023 22.67515 22.75823 41.49535 41.52738 41.55354 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 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 -18.80282 -18.80014 -18.74362 -9.98693 -9.98460 -9.97948 -9.93197 -9.92745 -9.92741 -9.92659 -9.89774 -0.98288 -0.98063 -0.93867 -0.79270 -0.71582 -0.68466 -0.66478 -0.59748 -0.57609 -0.52421 -0.51192 -0.47163 -0.44373 -0.41153 -0.40735 -0.40036 -0.39882 -0.37461 -0.35813 -0.34631 -0.34279 -0.33738 -0.31758 -0.31011 -0.30932 -0.27185 -0.24601 -0.19384 -0.18832 -0.09296 -0.03875 -0.00463 0.01511 0.03348 0.06997 0.09478 0.10326 0.11968 0.13445 0.14019 0.15045 0.15779 0.17235 0.18516 0.21335 0.23065 0.23466 0.24836 0.25627 0.26598 0.26719 0.27252 0.31243 0.31546 0.32341 0.33652 0.34799 0.36553 0.37244 0.37281 0.38342 0.39875 0.40365 0.42340 0.42848 0.44924 0.45089 0.48774 0.49637 0.49975 0.52375 0.55119 0.58828 0.61878 0.64397 0.65504 0.68043 0.70400 0.71923 0.72114 0.75887 0.77262 0.79658 0.81847 0.85099 0.87032 0.90811 0.93607 0.95182 0.96557 1.00994 1.06270 1.07668 1.08030 1.09938 1.13479 1.14723 1.20360 1.21899 1.35633 1.40450 1.66354 1.69212 1.75666 22.25301 22.49425 22.54731 22.58050 22.61932 22.66023 22.67515 22.75823 41.49535 41.52738 41.55354 -0.00019 0.58055 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12179 0.02809 0.01524 0.02377 -0.00139 -0.02883 -0.00397 0.00359 0.01565 -0.01292 -0.00360 -0.00305 -0.01226 0.00825 -0.00394 -0.02608 -0.00006 0.00001 -0.00072 -0.00001 -0.01173 -0.00253 -0.01720 -0.04101 0.00012 0.00000 0.00000 0.00001 -0.01127 0.00000 0.00000 -0.00001 0.03013 0.03964 0.01379 -0.01784 0.00002 0.01393 0.00070 0.02078 -0.01995 -0.00619 0.00000 0.00412 -0.00585 -0.01637 0.02246 0.00001 0.00701 -0.00475 0.00001 -0.00116 0.00260 0.00000 0.00000 -0.00587 0.00544 0.00035 0.00004 0.01019 -0.01012 0.00205 0.00000 -0.00126 -0.00072 0.00001 -0.00229 -0.01425 -0.00003 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-0.24376 -0.00525 -0.05299 -0.03536 0.03440 0.01373 -0.00131 -0.04760 0.00572 -0.00796 -0.00059 0.00606 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13235 0.85934 0.95614 0.89924 1.15601 0.98558 1.30143 0.37982 0.18924 0.51329 1.13230 0.85944 0.94816 0.90018 1.13446 0.99698 1.32337 0.39574 0.20944 0.53435 1.13257 0.85911 0.98041 0.86646 1.15590 1.26553 0.93461 0.28989 0.35809 0.34916 1.17434 0.81393 0.74921 0.46868 0.90420 0.89154 0.81229 -0.13468 -0.19009 0.23781 1.17444 0.81390 0.77169 0.35540 0.85207 0.87019 0.80423 0.06506 -0.04434 0.18901 1.17431 0.81400 0.74163 0.58868 0.90546 0.93307 0.79646 0.05357 0.19625 0.28307 1.17442 0.81401 0.76994 0.31442 0.84210 0.87487 0.82432 -0.00525 -0.08609 0.19880 1.17433 0.81414 0.74621 0.53052 0.90012 0.93103 0.80246 0.01588 0.17182 0.27818 1.17465 0.81387 0.79125 0.34227 0.87599 0.90068 0.67614 0.06356 0.06388 0.17616 1.17437 0.81410 0.75392 0.54078 0.94958 0.90199 0.76722 0.13242 0.06102 0.23328 1.17421 0.81424 0.72618 0.71983 0.94517 0.87045 0.91623 0.27572 0.15786 0.19864 0.51496 0.24656 0.51247 0.26582 0.51026 0.23156 0.50594 0.26132 0.50594 0.26130 0.50575 0.22979 0.48553 0.16164 0.48471 0.16055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.372446 -0.434430 -0.191735 0.272778 0.148329 -0.486492 0.278462 -0.364698 0.121548 -0.328672 -0.798539 0.238474 0.221706 0.258186 0.232741 0.232762 0.264463 0.352822 0.354743 0.00000 -1.24848891e+00 4.26350362e-01 1.30529942e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1733 1.0837 0.0003 3.3533 -79.9246 -42.5273 -66.4412 4.9787 -0.0030 0.0000 -16.9602 20.4370 -3.4768 4.9787 -0.0030 0.0000 -26.9446 -26.0052 -0.0047 -14.2500 7.1701 -0.0034 3.7232 -0.4808 0.0028 -0.0019 -1629.3050 -618.7900 -73.7205 49.6048 -0.1112 -84.7824 -0.0111 -0.0731 -0.0019 -327.8469 -259.3333 -156.8662 0.0093 -0.0240 -9.2162 0 -534.6409997 7.445E-9 4.1E-4 -12.6095065,15.1944376,-2.5849311,3.7015482,-0.0022587,0.0000174 C01 [X(C8H8O3)] -1.2484889 0.4263504 0.0001305 @ -0.000004922 -0.000651788 0.000003723 -0.000705258 0.000689042 -0.000001928 -0.000423286 0.000647691 0.000020870 0.000190523 -0.000815350 0.000011781 -0.000114443 0.001494677 0.000007953 -0.000781926 0.000599972 0.000002525 0.001301056 -0.000950115 0.000007588 -0.000001247 -0.000349384 -0.000001969 -0.000001988 -0.000348778 -0.000064011 0.000073113 -0.000143411 0.000000357 0.000371502 -0.000406463 0.000018758 -0.000124091 -0.000348848 0.000000848 0.000089714 0.000200229 -0.000002533 0.000060316 0.000303095 -0.000002219 0.000156176 -0.000064866 -0.000037802 0.000155430 -0.000073180 0.000038385 -0.000286622 0.000174998 0.000001557 0.000138202 -0.000041592 -0.000002293 -0.000092248 0.000084072 -0.000001590 144.0838 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2197 CBGUSER 000010279 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-103595.inp" -scrdir="/scratch/" chk=000010279-Freq.chk nprocshared=24 mem=100GB #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 000010279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.001502 0.000410 0.005963 0.001745 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.389641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.6230759799 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.636960 0.000000 2.701625 6.162704 0.000000 2.445962 3.784925 2.432050 0.000000 1.396445 4.240917 2.969977 1.433261 0.000000 3.725955 2.480177 3.696530 1.425995 2.444250 0.000000 4.232189 1.406502 4.905274 2.479360 2.835789 1.408105 0.000000 2.444978 3.689823 4.385808 2.470799 1.420570 2.800718 2.431234 0.000000 2.941046 5.011289 1.264336 1.503013 2.579893 2.531452 3.840686 3.869225 0.000000 3.734571 2.399944 5.187036 2.868218 2.463243 2.442036 1.414199 1.403616 4.370562 0.000000 4.471494 5.187884 2.420452 2.603786 3.944901 2.928319 4.333142 5.071129 1.535874 5.240080 0.000000 4.615591 2.728590 3.979868 2.177202 3.438384 1.096167 2.165409 3.896842 2.717769 3.430738 2.488581 0.000000 2.678540 4.561814 5.071874 3.462864 2.180878 3.899088 3.424473 1.098373 4.756696 2.163244 6.060962 4.995201 0.000000 4.624487 2.599754 6.266544 3.961869 3.459133 3.429386 2.171874 2.181921 5.463993 1.093717 6.295661 4.326894 2.507131 0.000000 4.955590 4.916428 3.156142 2.913633 4.279313 2.905095 4.224589 5.258407 2.199589 5.251004 1.106272 2.288043 6.283178 6.254993 0.000000 4.955268 4.916276 3.156063 2.913407 4.279013 2.904884 4.224363 5.258130 2.199610 5.250760 1.106274 2.287953 6.282914 6.254786 1.788966 0.000000 4.984418 6.287733 2.491614 3.504543 4.720944 4.010365 5.418170 5.961942 2.145591 6.262069 1.100822 3.579966 6.890540 7.333414 1.795254 1.795250 0.000000 0.992280 6.028169 3.663544 3.272843 1.968677 4.412789 4.657938 2.470260 3.924492 3.869317 5.449148 5.387822 2.270309 4.584694 5.897838 5.897561 5.976582 0.000000 6.099653 0.988898 6.199771 3.971936 4.718091 2.553067 1.989104 4.415269 4.973991 3.243764 4.852769 2.378380 5.371457 3.572253 4.492430 4.492408 5.929505 6.612464 0.000000 C8H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,9,7,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s3s4;s7s8;s9;s6;s8;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.6626624 0.8832817 0.5789702 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= 3403 NPrTT= 17646 LenC2= 3243 LenP2D= 11620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.409598736854 -534.482396516860 -0.072797780006 -534.546714784873 -0.064318268013 -534.161507198810 0.385207586063 -534.610144672112 -0.448637473303 -534.640281271372 -0.030136599260 -534.641002285482 -0.000721014110 -534.641020634963 -0.000018349481 -534.641026430185 -0.000005795222 -534.641027982556 -0.000001552371 -534.640995245187 0.000032737369 -534.640995264684 -0.000000019497 -534.640995296916 -0.000000032232 -534.640995333835 -0.000000036918 -534.640995337779 -0.000000003945 -534.640995337909 -0.000000000130 -534.640995337921 -0.000000000011 -534.640995337931 -0.000000000010 -534.640995338 18 5.321391753502e+02 -2.403639991355e+03 7.602367446865e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33106333. IVT= 70204 IEndB= 70204 NGot= 13421772800 MDV= 13389690596 LenX= 13389690596 LenY= 13389674279 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 13421772480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063436. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.70D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.16D+02 2.50D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 5.09D-01 7.39D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 4.73D-04 3.57D-03. 45 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.76D-08 2.99D-05. 9 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.85D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.25D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.198 0.407 118.606 -0.009 0.000 44.193 289.237 -18.036 238.541 -0.021 0.000 65.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.600S 2017-04-17T03:48:58.000+02:00 -18.80281 -18.80014 -18.74362 -9.98693 -9.98460 -9.97948 -9.93197 -9.92745 -9.92741 -9.92659 -9.89774 -0.98288 -0.98063 -0.93867 -0.79270 -0.71582 -0.68466 -0.66478 -0.59748 -0.57609 -0.52421 -0.51191 -0.47163 -0.44373 -0.41153 -0.40735 -0.40036 -0.39882 -0.37461 -0.35813 -0.34631 -0.34279 -0.33738 -0.31758 -0.31011 -0.30932 -0.27184 -0.24601 -0.19384 -0.18832 -0.09296 -0.03875 -0.00463 0.01511 0.03348 0.06998 0.09478 0.10326 0.11968 0.13445 0.14019 0.15045 0.15779 0.17235 0.18516 0.21335 0.23065 0.23466 0.24836 0.25627 0.26599 0.26719 0.27252 0.31243 0.31547 0.32340 0.33653 0.34799 0.36553 0.37244 0.37281 0.38342 0.39876 0.40365 0.42341 0.42849 0.44924 0.45089 0.48774 0.49637 0.49975 0.52375 0.55120 0.58828 0.61878 0.64396 0.65503 0.68043 0.70401 0.71923 0.72115 0.75887 0.77262 0.79658 0.81847 0.85099 0.87032 0.90811 0.93608 0.95182 0.96557 1.00995 1.06270 1.07668 1.08030 1.09938 1.13478 1.14724 1.20360 1.21899 1.35633 1.40450 1.66354 1.69212 1.75666 22.25302 22.49425 22.54731 22.58050 22.61932 22.66023 22.67515 22.75823 41.49535 41.52738 41.55354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.372450 -0.434429 -0.191737 0.272746 0.148353 -0.486486 0.278456 -0.364692 0.121551 -0.328673 -0.798534 0.238473 0.221705 0.258185 0.232741 0.232761 0.264464 0.352822 0.354743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.019628 -0.079686 -0.191737 0.272746 0.148353 -0.248013 0.278456 -0.142988 0.121551 -0.070488 -0.068568 0.00000 1.25169147e+00 -4.16828609e-01 1.31449727e-04 1.32198107e+02 4.06614093e-01 1.18605629e+02 -8.77735124e-03 1.26423671e-04 4.41928292e+01 -9.3839 -8.9254 -0.0010 -0.0008 -0.0007 12.8751 26.4515 110.6787 159.7067 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 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 25.0429 110.6666 159.7047 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