Gaussian 09 GINC-KIMIK2077 CBGUSER 000074687 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 200.49586099999993 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3114.inp" -scrdir="/scratch/" chk=000074687.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 000074687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 31 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 1 0 0 0 2 0 0 0 0 0 0 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 2 2 2 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 18 19 7 13 8 9 10 14 11 15 12 16 12 17 1.721 1.6278 1.6281 1.5083 1.6496 0.9809 0.9809 1.4103 1.0174 1.3947 1.3949 1.395 1.087 1.395 1.0853 1.3948 1.0869 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 18 19 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 99.7902 111.1276 106.8019 110.5329 105.8411 120.6222 118.5697 118.5593 126.069 121.2972 112.6274 120.0007 119.9948 120.0045 120.0012 120.8066 119.1922 119.9944 122.0809 117.9246 119.9955 119.2009 120.8036 119.9981 119.2142 120.7877 119.9961 119.9975 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 19 19 19 7 13 7 13 7 13 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 72.8945 -43.7374 -177.1396 -72.7829 44.2958 176.4924 68.0391 -110.9709 173.7221 -5.2879 -60.0051 120.9849 -178.9803 1.0292 0.1032 -179.8873 -179.9856 0.006 0.0049 179.9964 179.9951 -0.0846 0.0046 179.9249 -0.0097 179.9831 179.9986 -0.0085 -0.0092 179.9848 -179.9329 0.0611 179.9599 0.0051 -0.0329 -179.9877 -179.9504 0.0044 0.0557 -179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 4465 NPrTT= 22007 LenC2= 3986 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.81D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00464 0.01972 0.02016 0.02151 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02167 0.02616 0.02898 0.09604 0.10332 0.12441 0.13511 0.15855 0.15983 0.15999 0.16000 0.16013 0.16282 0.17670 0.21423 0.21995 0.22133 0.23178 0.24134 0.24966 0.25005 0.30996 0.35159 0.35167 0.35234 0.35404 0.38963 0.41210 0.42272 0.42649 0.44427 0.44912 0.46372 0.46481 0.46496 0.46792 0.48381 0.51201 0.51403 0.71304 RFO step: Lambda=-7.06167125D-08. 1 2 0.00092027 0.00000064 0.00000091 0.00000069 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 D39 D40 3.44916 3.26746 3.25608 3.00777 3.24070 1.87455 1.86846 2.68392 1.93156 2.68170 2.68287 2.66579 2.07137 2.66499 2.07069 2.65988 2.06695 2.66005 2.06667 1.85212 1.95525 1.79529 2.03484 1.65296 2.13119 1.97709 2.00631 2.20119 2.00975 2.06825 2.07700 2.11916 2.08694 2.10153 2.09751 2.08411 2.09605 2.10387 2.08286 2.07856 2.10056 2.10400 2.08408 2.09739 2.10161 2.08161 2.08253 2.11904 1.94074 -0.29815 -2.61741 -1.71929 0.47172 2.73390 1.23696 -1.80656 3.11721 0.07370 -0.97417 2.26550 -2.83880 0.31701 0.20176 -2.92562 -3.12846 0.02278 -0.00081 -3.13276 -3.14083 0.03183 0.01506 -3.09547 -0.01315 3.13973 3.11887 -0.01143 -0.01508 -3.14130 3.09582 -0.03040 -3.13230 0.01324 -0.00202 -3.13966 -3.13678 0.00086 -0.01060 3.12704 -0.00007 0.00004 0.00001 0.00008 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00012 0.00009 -0.00011 -0.00041 0.00003 0.00003 0.00024 0.00000 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00006 0.00003 0.00043 -0.00018 -0.00009 -0.00029 -0.00001 0.00022 -0.00026 -0.00028 -0.00015 0.00037 -0.00018 -0.00001 -0.00007 0.00008 -0.00005 0.00008 -0.00002 -0.00005 0.00000 0.00005 0.00007 -0.00004 -0.00003 0.00007 -0.00001 -0.00006 0.00007 0.00004 -0.00012 0.00031 0.00048 0.00038 0.00089 0.00080 0.00092 -0.00083 -0.00111 -0.00040 -0.00068 -0.00066 -0.00094 0.00132 0.00135 0.00163 0.00167 0.00009 0.00013 0.00006 0.00010 0.00001 0.00002 0.00004 0.00005 -0.00009 -0.00005 -0.00013 -0.00009 -0.00011 0.00001 -0.00012 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00011 0.00008 -0.00001 -0.00004 -0.00004 0.00010 0.00006 0.00015 0.00009 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00009 -0.00005 -0.00005 -0.00002 0.00011 0.00000 0.00006 0.00001 0.00003 0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00007 0.00010 0.00006 0.00096 0.00091 0.00100 -0.00025 -0.00120 -0.00013 -0.00108 -0.00016 -0.00111 -0.00042 -0.00052 0.00056 0.00045 -0.00015 -0.00005 -0.00005 0.00006 0.00005 0.00007 -0.00005 -0.00003 0.00007 0.00008 -0.00004 -0.00003 0.00013 -0.00005 0.00012 -0.00007 0.00006 0.00002 0.00005 0.00000 -0.00016 -0.00012 0.00002 0.00007 -0.00039 0.00022 0.00015 0.00004 -0.00032 0.00004 0.00002 0.00019 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00003 0.00007 0.00002 0.00055 -0.00026 -0.00014 -0.00034 -0.00004 0.00033 -0.00026 -0.00022 -0.00014 0.00039 -0.00015 -0.00001 -0.00005 0.00005 -0.00003 0.00005 -0.00002 -0.00005 0.00000 0.00005 0.00007 -0.00002 -0.00005 0.00009 -0.00001 -0.00008 0.00008 0.00006 -0.00013 0.00038 0.00058 0.00045 0.00185 0.00171 0.00192 -0.00108 -0.00231 -0.00054 -0.00177 -0.00082 -0.00205 0.00090 0.00083 0.00219 0.00212 -0.00006 0.00009 0.00001 0.00016 0.00006 0.00009 -0.00001 0.00002 -0.00002 0.00003 -0.00017 -0.00011 0.00002 -0.00004 0.00000 -0.00007 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00004 0.00001 0.00002 3.44877 3.26768 3.25623 3.00781 3.24038 1.87459 1.86849 2.68411 1.93154 2.68167 2.68284 2.66579 2.07136 2.66498 2.07070 2.65994 2.06697 2.66012 2.06669 1.85267 1.95499 1.79515 2.03451 1.65293 2.13152 1.97683 2.00609 2.20104 2.01014 2.06810 2.07700 2.11911 2.08699 2.10150 2.09756 2.08409 2.09600 2.10386 2.08291 2.07863 2.10054 2.10395 2.08417 2.09737 2.10154 2.08168 2.08259 2.11890 1.94112 -0.29757 -2.61697 -1.71744 0.47343 2.73582 1.23588 -1.80886 3.11667 0.07193 -0.97499 2.26345 -2.83790 0.31784 0.20395 -2.92350 -3.12852 0.02287 -0.00081 -3.13260 -3.14076 0.03192 0.01505 -3.09545 -0.01317 3.13977 3.11870 -0.01155 -0.01506 -3.14134 3.09582 -0.03047 -3.13224 0.01328 -0.00202 -3.13968 -3.13684 0.00082 -0.01059 3.12707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.004891 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 18 19 7 13 8 9 10 14 11 15 12 16 12 17 1.8252 1.7291 1.723 1.5916 1.7149 0.992 0.9887 1.4203 1.0221 1.4191 1.4197 1.4107 1.0961 1.4103 1.0958 1.4076 1.0938 1.4076 1.0936 -DE/DX = -0.0001|-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 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 3 3 3 4 4 5 2 2 2 2 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 18 19 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 106.1185 112.0276 102.8627 116.588 94.7078 122.1082 113.2788 114.953 126.1187 115.1499 118.502 119.0035 121.4187 119.5728 120.4086 120.1786 119.4104 120.0947 120.5426 119.3391 119.0928 120.3534 120.5506 119.4092 120.1714 120.4136 119.2673 119.3204 121.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 18 18 18 19 19 19 7 13 7 13 7 13 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 111.1964 -17.0827 -149.9668 -98.5079 27.0275 156.641 70.8724 -103.508 178.603 4.2225 -55.8158 129.8038 -162.6511 18.1634 11.56 -167.6255 -179.2475 1.3053 -0.0467 -179.4939 -179.9561 1.8237 0.863 -177.3572 -0.7535 179.8933 178.698 -0.6551 -0.8642 -179.9834 177.3774 -1.7418 -179.4676 0.7586 -0.1157 -179.8895 -179.7244 0.0493 -0.6074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.49586099999993 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22406 0.97424 1.01005 1.08666 0.92296 1.78444 1.80218 1.80248 0.22816 0.22698 0.22762 0.69781 0.92065 0.91721 0.54976 0.92264 0.96633 0.74213 1.22750 0.95141 1.02985 1.03731 0.06889 1.83104 1.83221 1.83253 0.16523 0.16513 0.16501 0.57847 0.58557 0.59038 0.37524 0.26556 0.22514 1.13216 0.85968 0.92228 0.93324 1.19606 1.17618 1.13968 0.46731 0.41075 0.43071 1.13213 0.85974 0.91784 0.93228 0.99631 1.19947 1.32340 0.27432 0.49810 0.57269 1.13255 0.85915 0.95541 0.98651 1.17654 1.10588 1.10388 0.45442 0.40595 0.39533 1.15897 0.83129 0.79167 0.86218 0.95547 0.98606 1.24201 0.22745 0.30072 0.54061 1.17436 0.81411 0.77106 0.23087 0.81290 0.95853 0.81842 -0.14547 -0.23269 0.17806 1.17429 0.81413 0.74854 0.52096 0.91708 0.93005 0.80802 0.09477 0.14385 0.25436 1.17428 0.81410 0.75205 0.52019 0.94195 0.92158 0.79426 0.10004 0.08600 0.23628 1.17435 0.81409 0.75451 0.49636 0.93501 0.92231 0.77397 0.06239 0.02016 0.22295 1.17436 0.81404 0.75354 0.51457 0.91483 0.94665 0.76827 -0.03839 0.12718 0.22583 1.17433 0.81403 0.75116 0.60427 0.80718 0.95144 0.85464 -0.05418 0.02696 0.25499 0.48357 0.14173 0.51827 0.24937 0.51676 0.20397 0.51551 0.23004 0.51527 0.22958 0.46820 0.13055 0.46431 0.12110 -2.7166 1.5752 1.8578 3.6487 -74.3358 -75.6367 -92.2683 4.1266 -7.9570 -6.0311 6.4111 5.1103 -11.5214 4.1266 -7.9570 -6.0311 -160.0146 23.3884 1.5720 1.3850 -4.6811 28.7631 -3.5024 5.6853 8.3755 19.9123 -3334.7656 -444.8883 -225.2756 171.7223 -109.3685 54.2154 -14.0511 -17.7841 -6.8284 -714.0771 -705.1338 -125.3230 -65.9531 -31.6926 15.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.49586099999993 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.223797 0.000000 7.344195 1.729067 0.000000 8.559237 1.723042 2.759127 0.000000 7.516904 1.591645 2.754513 2.820836 0.000000 6.058614 1.714903 2.692722 2.528795 2.894100 0.000000 4.638623 2.798116 3.393582 3.931831 3.597605 1.420268 0.000000 4.110337 4.058457 4.492832 4.895515 4.993113 2.446522 1.419096 0.000000 4.112842 3.202194 3.654296 4.707268 3.428685 2.476889 1.419716 2.453175 0.000000 2.797246 5.239182 5.532527 6.246817 5.971962 3.742679 2.455687 1.410675 2.833859 0.000000 2.798059 4.603356 4.865822 6.097918 4.739981 3.759849 2.451995 2.827319 1.410250 2.455182 0.000000 1.825216 5.440614 5.667817 6.736713 5.850778 4.233426 2.813410 2.429424 2.433065 1.407551 1.407637 0.000000 6.593407 2.339990 3.293697 2.425544 3.639030 1.022138 2.108888 2.627255 3.378341 4.029086 4.553372 4.793678 0.000000 4.967380 4.356415 4.807800 4.816244 5.500296 2.675134 2.186139 1.096120 3.448989 2.170279 3.923347 3.421584 2.424230 0.000000 4.966562 2.830885 3.351533 4.479427 2.615597 2.730356 2.190298 3.450643 1.095762 3.928960 2.168830 3.423045 3.730431 4.362069 0.000000 2.928940 6.198050 6.450069 7.062657 7.014974 4.622937 3.448266 2.178483 3.927627 1.093782 3.445044 2.177766 4.735886 2.501709 5.022640 0.000000 2.927769 5.231241 5.422131 6.830412 5.085463 4.648764 3.444400 3.920919 2.176034 3.443920 1.093634 2.176264 5.513742 5.016952 2.496982 4.345218 0.000000 7.788103 2.308544 0.991970 3.379094 2.797284 3.539430 4.133164 5.309809 4.103263 6.243411 5.244642 6.196147 4.216530 5.721861 3.584438 7.201303 5.623722 0.000000 9.397144 2.320335 3.296807 0.988748 2.948441 3.426432 4.801473 5.834759 5.436753 7.167090 6.845025 7.582696 3.372998 5.783662 5.054539 8.008633 7.495123 3.687613 0.000000 2.0849240 0.2845543 0.2676847 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= 144 144 144 144 144 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 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 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 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= 4465 NPrTT= 22007 LenC2= 3962 LenP2D= 13102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1313.27403704173 -1313.16313622677 0.110900814959 -1313.50042299265 -0.337286765874 -1312.63755386018 0.862869132473 -1313.68817777669 -1.050623916512 -1313.74237414450 -0.054196367816 -1313.74315185112 -0.000777706613 -1313.74328883393 -0.000136982810 -1313.74330621596 -0.000017382029 -1313.74330818149 -0.000001965535 -1313.74320911389 0.000099067605 -1313.74320902080 0.000000093084 -1313.74320924616 -0.000000225356 -1313.74320942614 -0.000000179987 -1313.74320945205 -0.000000025905 -1313.74320945305 -0.000000001001 -1313.74320945316 -0.000000000109 -1313.74320945318 -0.000000000019 -1313.74320945 18 1.310238958742e+03 -4.883743823161e+03 1.370036585775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06880850e+00 6.19732906e-01 7.30932740e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 15 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045248829 -0.012062983 0.001212868 -0.005801972 0.005172243 0.004596802 0.014091087 -0.019235975 0.056235361 -0.031444621 0.051132889 0.002209471 -0.001004878 -0.058559445 -0.064063368 0.017838307 0.036248157 0.004505306 -0.011864023 -0.006779474 -0.000815454 0.001528396 0.010057128 -0.000371436 0.004067524 -0.013685690 0.000863559 0.004936852 0.008747778 -0.000147712 -0.001360791 -0.008800819 0.000084326 -0.026899458 0.007796553 -0.000767104 -0.009907573 0.002575030 0.001020860 -0.001959775 0.006199482 -0.000086207 -0.005530914 -0.002945874 -0.000728957 0.004706028 0.002619354 0.000075822 0.002663449 -0.004425929 0.000063695 0.001219270 -0.004718592 0.000161554 -0.000525737 0.000666169 -0.004049387 0.064063368 0.018986263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1313.78065191027 -1313.78069209860 -0.000040188330 -1313.78068931270 0.000002785905 -1313.78069268822 -0.000003375520 -1313.78069273314 -0.000000044921 -1313.78069277502 -0.000000041878 -1313.78069277697 -0.000000001958 -1313.78069277711 -0.000000000137 -1313.78069277712 -0.000000000006 -1313.78069278 9 1.309047929608e+03 -4.832839428158e+03 1.345384236982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 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 -100.701845 -76.540635 -18.817794 -18.810558 -18.766810 -14.049558 -9.975250 -9.966973 -9.928340 -9.926933 -9.926808 -9.922445 -9.180851 -7.006629 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-0.04365 0.01387 -0.00724 -0.01358 -0.00145 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22403 0.97453 1.01049 1.08716 0.92850 1.78291 1.80210 1.80257 0.22884 0.22738 0.22792 0.67089 0.91481 0.91464 0.58794 0.94969 0.98392 0.74222 1.22738 0.95299 1.02864 1.04712 0.16928 1.82932 1.83092 1.82935 0.16602 0.16479 0.16564 0.54791 0.57620 0.55187 0.36812 0.19846 0.26202 1.13240 0.85945 0.94238 0.95099 1.27064 1.10923 1.04876 0.54557 0.36145 0.41474 1.13235 0.85953 0.93610 0.95248 1.02474 1.12365 1.29484 0.31874 0.49462 0.55400 1.13274 0.85902 0.96787 1.00208 1.17396 1.01338 1.12086 0.48937 0.38635 0.44535 1.15907 0.83126 0.79432 0.87279 0.93986 0.97256 1.22285 0.23577 0.32330 0.54594 1.17441 0.81416 0.76881 0.27440 0.80803 0.94477 0.80813 -0.13634 -0.22788 0.16884 1.17434 0.81415 0.74922 0.53736 0.90551 0.92276 0.79861 0.09932 0.14403 0.25197 1.17433 0.81414 0.74992 0.54431 0.92767 0.91118 0.79338 0.11416 0.08703 0.24289 1.17439 0.81412 0.75541 0.51339 0.92700 0.91609 0.77063 0.06036 0.02431 0.22710 1.17439 0.81409 0.75439 0.52679 0.90551 0.94053 0.76717 -0.03248 0.12386 0.22487 1.17448 0.81404 0.74825 0.63940 0.75671 0.93747 0.84595 -0.03857 -0.01116 0.25080 0.48046 0.14069 0.51361 0.25394 0.51000 0.21890 0.51131 0.23344 0.51119 0.23321 0.46994 0.13796 0.46769 0.12899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl P O O O N C C C C C C H H H H H H H -0.062150 1.341732 -0.635599 -0.691051 -0.590984 -0.897724 0.602673 -0.397267 -0.359005 -0.182797 -0.199125 -0.117371 0.378845 0.232448 0.271093 0.255253 0.255610 0.392095 0.403325 0.00000 -1.19406965e+00 5.86797305e-01 2.79038854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0350 1.4915 0.7092 3.4553 -79.2096 -77.6628 -89.9597 1.5504 -2.5111 -6.1320 3.0678 4.6146 -7.6823 1.5504 -2.5111 -6.1320 -154.6646 28.9918 -10.2267 8.5843 16.0196 1.6484 -10.2639 0.6694 7.9448 25.4343 -3603.9960 -492.9321 -242.9238 75.9453 25.8376 39.0501 -21.0656 4.9228 -25.7715 -764.3259 -716.9556 -124.8962 -71.8659 -30.7717 29.9527 0 -1313.7806928 7.695E-9 3.661E-5 2.2808049,3.4308213,-5.7116262,1.1526541,-1.8669352,-4.559006 C01 [X(C6H7Cl1N1O3P1)] -1.1940696 0.5867973 0.2790389 @ -0.000074812 0.000002585 -0.000000177 0.000046934 0.000090974 -0.000001148 -0.000016045 0.000004359 0.000041841 0.000013772 0.000024872 -0.000050403 -0.000029202 -0.000052353 -0.000042340 -0.000089848 0.000007882 0.000102583 0.000033107 -0.000030518 -0.000017611 0.000005639 0.000006540 -0.000007629 -0.000009064 -0.000008288 0.000011315 -0.000033080 -0.000000415 -0.000002626 -0.000038474 0.000010829 -0.000004402 0.000131232 -0.000040339 0.000009222 0.000027943 -0.000001188 -0.000061859 0.000009801 -0.000000300 -0.000006066 -0.000005772 -0.000001596 0.000002965 0.000011683 -0.000005968 -0.000004784 -0.000002866 -0.000013291 0.000008467 0.000022267 -0.000003049 -0.000002821 -0.000003216 0.000009264 0.000025473 200.49586099999993 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000074687 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7ClNO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.49586099999993 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3736.inp" -scrdir="/scratch/" chk=000074687-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 31 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 1 0 0 0 2 0 0 0 0 0 0 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| 0.000130 0.000036 0.023203 0.005923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.6265901018 150 340 150 53 53 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 0 200.49586099999993 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.223796 0.000000 7.344195 1.729067 0.000000 8.559236 1.723042 2.759127 0.000000 7.516904 1.591646 2.754513 2.820835 0.000000 6.058614 1.714902 2.692722 2.528795 2.894100 0.000000 4.638623 2.798116 3.393582 3.931831 3.597605 1.420268 0.000000 4.110337 4.058456 4.492832 4.895515 4.993114 2.446523 1.419096 0.000000 4.112842 3.202194 3.654295 4.707268 3.428685 2.476889 1.419716 2.453175 0.000000 2.797247 5.239181 5.532527 6.246817 5.971961 3.742679 2.455686 1.410675 2.833858 0.000000 2.798058 4.603357 4.865822 6.097918 4.739982 3.759849 2.451996 2.827320 1.410251 2.455182 0.000000 1.825216 5.440613 5.667817 6.736713 5.850777 4.233426 2.813410 2.429424 2.433065 1.407551 1.407637 0.000000 6.593407 2.339990 3.293697 2.425544 3.639030 1.022138 2.108888 2.627254 3.378341 4.029085 4.553372 4.793678 0.000000 4.967380 4.356415 4.807800 4.816245 5.500296 2.675134 2.186139 1.096119 3.448990 2.170279 3.923348 3.421584 2.424230 0.000000 4.966562 2.830885 3.351533 4.479426 2.615597 2.730356 2.190299 3.450644 1.095762 3.928961 2.168830 3.423045 3.730432 4.362070 0.000000 2.928940 6.198050 6.450068 7.062657 7.014974 4.622936 3.448266 2.178483 3.927627 1.093782 3.445043 2.177766 4.735886 2.501709 5.022640 0.000000 2.927769 5.231241 5.422130 6.830411 5.085463 4.648764 3.444400 3.920919 2.176033 3.443919 1.093633 2.176263 5.513742 5.016951 2.496982 4.345217 0.000000 7.788103 2.308544 0.991969 3.379094 2.797284 3.539430 4.133164 5.309808 4.103262 6.243410 5.244642 6.196147 4.216530 5.721861 3.584437 7.201302 5.623721 0.000000 9.397143 2.320335 3.296807 0.988747 2.948441 3.426432 4.801473 5.834759 5.436753 7.167089 6.845025 7.582696 3.372998 5.783662 5.054539 8.008632 7.495122 3.687612 0.000000 C6H7ClNO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.49586099999993 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,3,4,5,2/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:19ClP4OOO1NC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s8;s9;s1s10s11;s6;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.0849238 0.2845543 0.2676848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 3962 LenP2D= 13102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1313.31919287001 -1313.12118778012 0.198005089890 -1313.40980950399 -0.288621723865 -1312.71180443892 0.698005065068 -1313.75735269424 -1.045548255322 -1313.77787273088 -0.020520036637 -1313.78038524980 -0.002512518921 -1313.78060198152 -0.000216731721 -1313.78066688034 -0.000064898819 -1313.78067399176 -0.000007111423 -1313.78067035214 0.000003639625 -1313.78066871316 0.000001638978 -1313.78067060798 -0.000001894820 -1313.78067067256 -0.000000064579 -1313.78067073039 -0.000000057832 -1313.78067073391 -0.000000003518 -1313.78067073407 -0.000000000156 -1313.78067073411 -0.000000000042 -1313.78067073409 0.000000000014 -1313.78067073 19 1.309047962479e+03 -4.832839429450e+03 1.345384206136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 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= 8.57D-15 1.67D-09 XBig12= 3.04D+02 1.14D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 6.40D+01 1.63D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 5.99D-01 1.36D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 8.67D-04 4.17D-03. 48 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 2.15D-07 4.72D-05. 9 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 1.81D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 2.69D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.544 -2.997 106.741 5.441 2.946 60.116 283.811 -11.243 233.071 15.249 19.832 105.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.300S Tue Jun 6 14:14:39 2017 -100.70185 -76.54064 -18.81779 -18.81056 -18.76681 -14.04956 -9.97525 -9.96697 -9.92834 -9.92693 -9.92681 -9.92244 -9.18086 -7.00663 -6.99282 -6.99260 -6.50942 -4.72634 -4.72539 -4.72494 -0.99839 -0.95749 -0.90178 -0.87317 -0.80872 -0.75959 -0.69919 -0.67934 -0.61705 -0.58112 -0.55273 -0.52293 -0.49605 -0.49003 -0.43948 -0.42857 -0.41777 -0.40811 -0.39592 -0.37155 -0.36713 -0.35328 -0.34371 -0.33213 -0.32192 -0.31490 -0.29722 -0.27169 -0.26838 -0.26158 -0.25800 -0.24529 -0.20265 -0.06626 -0.05669 -0.04350 -0.01925 -0.00692 0.02058 0.03951 0.05543 0.07129 0.08187 0.09675 0.10224 0.14174 0.14569 0.14877 0.17443 0.20840 0.22041 0.25168 0.26320 0.28910 0.30403 0.31341 0.32486 0.33018 0.33768 0.35509 0.37036 0.38066 0.39016 0.39464 0.39867 0.40820 0.42121 0.42639 0.43861 0.44501 0.46752 0.48499 0.50650 0.52947 0.56804 0.59454 0.59625 0.60348 0.60832 0.62084 0.63594 0.67513 0.68064 0.68854 0.70146 0.72900 0.74558 0.75791 0.77411 0.78678 0.82118 0.82905 0.83647 0.87354 0.90745 0.93531 0.95086 0.97943 0.99419 1.02341 1.08456 1.09249 1.16223 1.23408 1.29876 1.34754 1.38020 1.44916 1.46072 1.67635 4.57731 4.64233 4.66657 5.87605 5.90676 5.91022 6.14306 8.80243 22.24671 22.50264 22.55532 22.60754 22.67275 22.75556 31.48679 41.37179 41.42980 41.49881 166.48576 217.70354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl P O O O N C C C C C C H H H H H H H -0.062189 1.341733 -0.635602 -0.691047 -0.590984 -0.897736 0.602659 -0.397292 -0.358927 -0.182815 -0.199176 -0.117301 0.378851 0.232459 0.271075 0.255253 0.255618 0.392096 0.403324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O N C C C C C C -0.062189 1.341733 -0.243506 -0.287723 -0.590984 -0.518884 0.602659 -0.164833 -0.087852 0.072439 0.056441 -0.117301 0.00000 -1.21193411e+00 5.60052557e-01 2.56524453e-01 1.71544193e+02 -2.99722416e+00 1.06740984e+02 5.44067653e+00 2.94560872e+00 6.01156172e+01 -11.9946 -7.5593 -5.2156 -0.0029 -0.0028 0.0009 23.0799 36.4013 84.6455 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 22.6881 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