Gaussian 09 GINC-KIMIK2070 CBGUSER 000299908 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 165.53339999999997 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6089.inp" -scrdir="/scratch/" chk=000299908.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 5 11 11 11 16 17 6 7 8 9 12 10 13 10 14 15 1.7132 1.3929 1.4042 1.2071 1.3839 1.0107 1.0103 1.4094 1.3953 1.3941 1.3991 1.095 1.4003 1.0908 1.3982 1.0909 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 16 2 2 6 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 3 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 16 17 17 6 7 7 5 8 8 9 12 12 10 13 13 10 14 14 9 15 15 3 4 4 122.2596 120.6384 118.9434 117.3119 112.4261 126.3077 121.2616 119.8707 120.4177 119.7116 118.3765 120.8881 120.7344 119.3897 119.9846 120.6257 120.8717 119.2008 119.9276 120.3888 119.5825 120.0287 125.7024 106.2784 128.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 16 16 17 17 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 14 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 3 4 2 3 2 3 1 8 1 8 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 175.1884 -5.592 -5.4485 173.1007 7.2493 -174.2459 166.7947 -14.7005 -0.8173 179.11 179.9184 -0.1543 -179.0611 1.2987 0.095 -179.5452 -179.9688 -0.001 0.1043 -179.9279 0.0117 -179.974 179.6525 -0.3332 0.0002 179.9718 -179.9674 0.0042 -0.0594 179.9692 179.9262 -0.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 17268 LenC2= 3170 LenP2D= 11092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.88D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00732 0.01575 0.01903 0.02010 0.02042 0.02073 0.02094 0.02102 0.02110 0.02120 0.02129 0.02137 0.07205 0.15398 0.16000 0.16008 0.16013 0.16048 0.16345 0.21935 0.22328 0.23173 0.25014 0.25043 0.25936 0.27333 0.28789 0.34147 0.34747 0.34771 0.34996 0.39523 0.42716 0.43395 0.45422 0.45868 0.45947 0.45995 0.46226 0.46500 0.50803 0.52481 0.59136 1.05632 RFO step: Lambda=-3.57112355D-08. 1 2 3 0.00155426 0.00000562 0.00000000 0.00000189 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43600 2.66685 2.69541 2.36372 2.59560 1.92300 1.91996 2.67999 2.67637 2.65655 2.66944 2.06137 2.67190 2.06712 2.66826 2.06921 2.06835 2.17477 2.09879 2.07104 2.11335 2.00502 2.19472 2.08345 2.09200 2.07713 2.11405 2.08347 2.08265 2.11706 2.08473 2.08554 2.11291 2.11136 2.07546 2.09637 2.08932 2.08773 2.10614 2.21034 1.86109 2.21176 3.13189 -0.01134 0.00474 -3.13721 0.00202 -3.13993 -3.14005 0.00118 -0.00182 3.13992 3.14129 -0.00015 -3.13982 0.00259 0.00008 -3.14070 -3.14148 0.00017 -0.00004 -3.14157 0.00019 -3.14144 3.14095 -0.00068 0.00029 -3.14123 -3.14135 0.00030 -0.00037 3.14115 3.14125 -0.00041 0.00004 -0.00005 -0.00003 -0.00012 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00014 -0.00014 0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00000 -0.00008 0.00013 -0.00007 -0.00007 0.00001 0.00008 -0.00009 -0.00003 -0.00012 0.00015 -0.00003 0.00003 -0.00001 -0.00011 0.00007 0.00003 0.00007 0.00000 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00444 0.00497 -0.00237 -0.00214 -0.00109 -0.00087 -0.00057 -0.00034 0.00051 0.00046 0.00001 -0.00003 -0.00044 -0.00061 0.00011 -0.00006 -0.00006 -0.00008 -0.00002 -0.00004 -0.00014 -0.00007 0.00004 0.00010 -0.00001 0.00002 0.00001 0.00004 0.00009 0.00006 0.00002 -0.00001 0.00015 -0.00003 0.00005 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00010 -0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00012 0.00039 -0.00029 -0.00028 0.00006 0.00007 -0.00028 -0.00027 0.00014 0.00018 -0.00011 -0.00007 -0.00018 -0.00019 0.00011 0.00009 -0.00004 0.00006 -0.00008 0.00002 0.00000 -0.00005 0.00002 -0.00004 0.00019 0.00006 0.00009 -0.00005 -0.00016 -0.00002 -0.00010 0.00003 0.00017 -0.00013 -0.00009 -0.00014 0.00005 -0.00001 0.00000 0.00002 0.00007 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00006 0.00013 -0.00005 -0.00008 0.00011 0.00002 -0.00013 -0.00005 -0.00013 0.00018 0.00000 0.00005 -0.00005 -0.00011 0.00006 0.00005 0.00007 0.00001 -0.00007 0.00000 0.00009 -0.00009 -0.00002 0.00005 -0.00003 0.00456 0.00536 -0.00266 -0.00242 -0.00104 -0.00080 -0.00085 -0.00061 0.00065 0.00064 -0.00010 -0.00010 -0.00062 -0.00080 0.00022 0.00003 -0.00010 -0.00002 -0.00010 -0.00001 -0.00013 -0.00012 0.00006 0.00007 0.00018 0.00008 0.00010 -0.00001 -0.00007 0.00003 -0.00008 0.00002 3.43617 2.66672 2.69532 2.36358 2.59566 1.92299 1.91997 2.68000 2.67644 2.65654 2.66941 2.06137 2.67192 2.06709 2.66826 2.06922 2.06836 2.17471 2.09891 2.07100 2.11327 2.00513 2.19474 2.08331 2.09195 2.07701 2.11423 2.08347 2.08270 2.11702 2.08462 2.08561 2.11296 2.11142 2.07546 2.09630 2.08932 2.08782 2.10605 2.21032 1.86114 2.21173 3.13645 -0.00597 0.00208 -3.13963 0.00098 -3.14073 -3.14090 0.00057 -0.00117 3.14056 3.14119 -0.00025 -3.14044 0.00179 0.00029 -3.14067 -3.14158 0.00015 -0.00013 -3.14158 0.00005 -3.14156 3.14100 -0.00061 0.00048 -3.14115 -3.14126 0.00030 -0.00044 3.14119 3.14117 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.006823 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.099414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 5 11 11 11 16 17 6 7 8 9 12 10 13 10 14 15 1.8183 1.4112 1.4264 1.2508 1.3735 1.0176 1.016 1.4182 1.4163 1.4058 1.4126 1.0908 1.4139 1.0939 1.412 1.095 1.0945 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 11 16 2 2 6 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 3 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 16 17 17 6 7 7 5 8 8 9 12 12 10 13 13 10 14 14 9 15 15 3 4 4 124.6049 120.2516 118.6621 121.0863 114.8792 125.7481 119.3727 119.8627 119.011 121.1263 119.3739 119.3273 121.2988 119.4461 119.4928 121.0611 120.9718 118.915 120.1132 119.7093 119.618 120.6727 126.6429 106.6324 126.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 16 16 17 17 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 3 4 2 3 2 3 1 8 1 8 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 179.4441 -0.6495 0.2717 -179.7489 0.1157 -179.9049 -179.9116 0.0678 -0.1045 179.9042 179.9827 -0.0086 -179.8983 0.1485 0.0043 -179.9489 -179.9934 0.0097 -0.002 -179.9989 0.0106 -179.9911 179.9629 -0.0388 0.0169 -179.9794 -179.9863 0.0175 -0.0214 179.9748 179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.53339999999997 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.801101 0.000000 5.092692 2.325304 0.000000 4.566802 2.230787 2.330067 0.000000 2.706759 1.392942 2.860766 3.562089 0.000000 1.713212 2.329053 4.237067 4.532385 1.409374 0.000000 4.011715 2.487728 2.791535 4.302216 1.395295 2.444216 0.000000 2.701342 3.628769 5.229415 5.856865 2.424386 1.394134 2.824498 0.000000 4.504859 3.723189 4.146380 5.677879 2.400007 2.791764 1.399130 2.428301 0.000000 3.996398 4.165043 5.186434 6.332310 2.779851 2.412552 2.433149 1.400271 1.398224 0.000000 4.174679 1.404190 1.207071 1.383920 2.449498 3.656945 2.971430 4.859188 4.363542 5.137168 0.000000 4.878068 2.788328 2.121334 4.083977 2.171327 3.439256 1.095030 3.919515 2.173162 3.427452 2.718273 0.000000 2.856779 4.486135 6.258029 6.682727 3.415031 2.157226 3.915341 1.090844 3.419551 2.169557 5.794991 5.010357 0.000000 5.595759 4.628176 4.601421 6.410377 3.388706 3.882654 2.153351 3.415216 1.090900 2.160341 5.052706 2.491006 4.319293 0.000000 4.857917 5.253433 6.198612 7.419247 3.868868 3.398310 3.417201 2.156938 2.159868 1.089026 6.211475 4.323549 2.493618 2.487465 0.000000 4.083650 2.345936 3.207432 1.010655 3.735205 4.421913 4.732470 5.804987 6.039830 6.489978 2.088595 4.723173 6.505128 6.882884 7.574589 0.000000 5.544069 3.171045 2.627362 1.010280 4.448649 5.491361 5.032412 6.794623 6.428938 7.189794 2.071028 4.640596 7.646627 7.070569 8.270103 1.725998 0.000000 1.3796730 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-0.05621 0.01767 -0.00279 0.05684 -0.02457 -0.04024 0.05802 -0.03996 -0.06242 0.08676 0.06603 0.02790 -0.00462 -0.07058 -0.00276 -0.00587 -0.00824 -0.02748 -0.01141 0.00498 0.03232 -0.01728 0.01497 -0.00221 0.01318 -0.14313 0.17311 -0.07019 -0.09179 0.04622 0.03766 -0.01225 -0.09429 0.02800 -0.07967 0.04509 0.05446 -0.05660 -0.01276 -0.01191 -0.10203 0.03795 -0.03587 0.28920 -0.23687 0.15492 0.02483 -0.54197 -0.10384 0.70750 -0.08960 0.49299 -0.30216 -0.13409 -0.59874 -0.17136 -0.23177 0.20964 -0.38685 -0.44289 0.03493 0.04167 0.14345 -0.00053 0.00101 0.00237 0.01388 0.01044 -0.00748 -0.00145 0.00102 0.00047 -0.00178 0.00130 -0.01055 0.00065 0.00539 0.00269 0.00001 -0.00008 0.00006 0.00038 0.00050 -0.00026 0.00055 0.00009 0.00022 -0.00006 -0.00011 0.00021 0.00014 -0.00008 -0.00017 -0.00070 0.01083 0.00377 0.00620 -0.00692 0.01829 -0.00843 -0.03304 0.03200 -0.01867 0.02982 0.11948 -0.00747 -0.04551 0.05868 0.02534 0.05282 -0.04070 -0.00480 -0.00107 0.02623 0.02616 0.00441 -0.00531 -0.01100 0.02158 -0.01978 0.00687 -0.01778 0.06075 0.04402 0.12503 0.30151 -1.05669 -0.60899 -0.05396 -1.30698 -0.97944 0.30122 -0.00388 0.18774 -0.12045 -0.22716 -0.28611 -0.23809 -0.28246 0.32341 0.47322 0.06108 0.07685 -0.55282 0.00078 0.18506 0.01520 -0.30603 0.00408 -0.16092 0.13509 -0.01745 0.17802 -0.08711 0.18924 -0.47150 0.38154 -0.22141 -0.19552 0.21216 0.38880 -0.36416 -0.39582 0.26005 -0.47888 0.25517 0.34432 -0.01250 -0.15037 0.62865 0.11982 0.11386 -0.73421 -1.41931 1.14334 -0.12423 -0.03677 0.82925 0.07881 -1.53148 0.16782 -0.12553 0.42714 -0.18861 -0.22529 -0.05160 -0.19482 -0.02156 0.25711 0.97525 -0.02702 -0.32798 -0.00738 0.00878 -0.02221 0.01825 -0.01988 -0.01731 -0.02321 0.00240 -0.00473 0.01285 0.01920 0.00442 -0.01716 -0.01872 0.00845 -0.00371 1 Cl 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 N 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 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 1 Cl 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 N 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 0.74381 1.22405 0.97436 1.00970 1.08977 0.91551 1.80057 1.78647 1.80199 0.22701 0.22810 0.22758 0.90143 0.72283 0.91181 0.87584 0.58762 0.95298 1.13225 0.85942 0.94318 0.87655 1.00008 1.20042 1.27008 0.18114 0.36649 0.47427 1.13243 0.85926 0.97224 0.82849 1.28583 1.06638 1.07027 0.41890 0.21912 0.37273 1.15909 0.83134 0.82625 0.71893 0.96115 1.01084 1.18328 0.18272 0.22039 0.51532 1.17437 0.81397 0.77480 0.23297 0.74694 0.96270 0.85362 -0.05913 -0.18413 0.18816 1.17430 0.81392 0.74444 0.67341 0.94266 0.81714 0.86115 0.11132 -0.01829 0.25977 1.17432 0.81411 0.75189 0.52577 0.94002 0.93009 0.77541 0.01137 0.13716 0.23751 1.17436 0.81408 0.75440 0.49872 0.90649 0.94580 0.77619 0.00516 0.10976 0.22499 1.17438 0.81413 0.75479 0.52534 0.91870 0.94120 0.76166 -0.00739 0.09929 0.24241 1.17437 0.81417 0.75501 0.51531 0.94570 0.90966 0.77011 0.14918 -0.03831 0.23995 1.17448 0.81434 0.80264 0.11741 0.83877 0.85243 0.79886 0.10657 0.09477 0.13727 0.50267 0.19102 0.51383 0.23132 0.51703 0.24794 0.51786 0.24689 0.49011 0.16654 0.49302 0.17265 0.9995 -0.6987 0.1507 1.2288 -48.1275 -72.9668 -73.4237 -5.2476 1.4922 0.2055 16.7118 -8.1275 -8.5844 -5.2476 1.4922 0.2055 58.7719 34.3968 -11.8357 -14.0734 0.1687 -2.9100 4.1871 10.9257 -2.2146 1.1680 -1122.5892 -976.7302 -97.5847 -96.8247 -18.2781 -134.2434 49.6289 -44.6841 51.7102 -414.1530 -312.5354 -184.6617 7.4101 -0.8232 -30.5954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.932293 0.000000 5.308501 2.393461 0.000000 4.674918 2.245573 2.346453 0.000000 2.808065 1.411235 2.978532 3.606670 0.000000 1.818254 2.384711 4.372889 4.599904 1.418189 0.000000 4.124500 2.516502 2.909709 4.373495 1.416275 2.446923 0.000000 2.785959 3.697090 5.381965 5.940183 2.459402 1.405787 2.839710 0.000000 4.623004 3.775351 4.274587 5.764199 2.442118 2.804776 1.412605 2.443697 0.000000 4.105668 4.240265 5.341702 6.431680 2.834022 2.435087 2.458051 1.413907 1.411980 0.000000 4.323423 1.426350 1.250826 1.373533 2.512447 3.740994 3.048827 4.959823 4.456288 5.248963 0.000000 4.978079 2.781833 2.197988 4.135603 2.170056 3.432892 1.090832 3.930488 2.187780 3.451573 2.762923 0.000000 2.897244 4.549620 6.410071 6.756603 3.443936 2.164926 3.933458 1.093871 3.442728 2.188986 5.889793 5.024173 0.000000 5.717979 4.672786 4.706827 6.491885 3.429311 3.899741 2.165688 3.437781 1.094980 2.178084 5.134834 2.508868 4.353100 0.000000 4.960065 5.334185 6.359395 7.524707 3.928543 3.425582 3.450940 2.174113 2.183676 1.094525 6.329343 4.360066 2.519264 2.519703 0.000000 4.149496 2.345715 3.237156 1.017609 3.752153 4.464235 4.779326 5.861455 6.102147 6.563382 2.080975 4.752472 6.550626 6.943051 7.653325 0.000000 5.687056 3.201288 2.611170 1.016001 4.505382 5.579063 5.102595 6.894230 6.513655 7.295731 2.063382 4.685396 7.741859 7.143793 8.381637 1.770717 0.000000 1.3104092 0.7553999 0.4791765 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 17268 LenC2= 3160 LenP2D= 11000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.49D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.669400481446 -934.581025884154 0.088374597291 -934.840396945375 -0.259371061221 -934.847897371685 -0.007500426310 -934.913755195111 -0.065857823427 -934.928531506981 -0.014776311870 -934.929808172729 -0.001276665748 -934.929849805867 -0.000041633137 -934.929854478795 -0.000004672928 -934.929922873358 -0.000068394563 -934.929922509467 0.000000363891 -934.929923113909 -0.000000604442 -934.929923129387 -0.000000015478 -934.929923171815 -0.000000042428 -934.929923172277 -0.000000000462 -934.929923172294 -0.000000000017 -934.929923172295 -0.000000000001 -934.929923172294 0.000000000001 -934.929923172 18 9.320843310631e+02 -3.534994046687e+03 1.002252087120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93220341e-01 -2.74904547e-01 5.92808260e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018537351 -0.044499108 0.005496003 0.005409669 -0.004912230 0.002647963 -0.002434661 0.061885919 -0.018096416 0.000496701 0.002764676 -0.006974171 0.001886361 -0.008589078 0.000561556 -0.017070212 0.031028671 -0.004184845 0.002855406 0.015607942 -0.000735949 -0.006496240 -0.005399187 0.000066855 -0.005463954 0.008235980 -0.000968740 -0.011032290 0.001513136 -0.000923884 0.021494208 -0.054029898 0.019756956 -0.002120057 -0.004207342 0.000025162 -0.000831042 -0.002300328 0.000196228 -0.001038444 0.002553928 -0.000312421 -0.004052409 -0.000059784 -0.000283883 -0.004132864 -0.006795006 0.002775444 0.003992478 0.007201712 0.000954140 0.061885919 0.015652069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.940736237573 -934.940964608822 -0.000228371250 -934.940965940135 -0.000001331313 -934.941001810124 -0.000035869989 -934.941001296456 0.000000513667 -934.941002085053 -0.000000788597 -934.941002058886 0.000000026167 -934.941002106915 -0.000000048029 -934.941002107650 -0.000000000736 -934.941002107671 -0.000000000021 -934.941002107691 -0.000000000020 -934.941002108 11 9.314340325862e+02 -3.506924225404e+03 9.886463640557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -100.705832 -18.825499 -18.764392 -14.041888 -10.071121 -9.990553 -9.971984 -9.925093 -9.918877 -9.918543 -9.916753 -9.184714 -7.010742 -6.996756 -6.996128 -1.029405 -0.956248 -0.857121 -0.810857 -0.763968 -0.698007 -0.676483 -0.616164 -0.563809 -0.540738 -0.521490 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0.65835 0.05587 -1.56757 0.12376 0.40230 -0.07920 0.14620 -0.07789 0.28292 -0.34146 -0.04205 0.24119 1.04361 -0.15009 -0.37685 -0.08350 -0.00012 0.02793 0.00452 -0.01082 -0.01690 -0.02985 -0.00024 -0.00354 0.01328 -0.02117 0.00266 -0.01472 -0.00061 -0.02446 -0.00182 1 Cl 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 N 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 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 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0.85919 0.97531 0.84837 1.28562 1.02837 1.07155 0.43550 0.22256 0.39832 1.15907 0.83137 0.82400 0.71703 0.96322 0.99850 1.19595 0.18373 0.21021 0.52845 1.17442 0.81401 0.77360 0.26536 0.73985 0.95180 0.84671 -0.06164 -0.18743 0.19151 1.17445 0.81393 0.74054 0.71770 0.92416 0.77384 0.85083 0.08537 -0.02045 0.25578 1.17435 0.81412 0.75320 0.53625 0.93389 0.92249 0.77133 0.02228 0.13637 0.24003 1.17439 0.81411 0.75551 0.51329 0.89946 0.94201 0.77293 0.00620 0.10637 0.22750 1.17441 0.81415 0.75539 0.53243 0.91082 0.93664 0.75799 -0.00672 0.09860 0.24240 1.17440 0.81419 0.75511 0.52705 0.94141 0.89983 0.76742 0.14673 -0.03046 0.24131 1.17457 0.81437 0.80360 0.13360 0.82275 0.84387 0.78480 0.10806 0.08155 0.14870 0.50419 0.18797 0.51128 0.23185 0.51462 0.25157 0.51464 0.25020 0.48428 0.16379 0.48705 0.16730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H -0.039383 -0.313599 -0.257301 -0.611548 0.491784 -0.316148 -0.304313 -0.211772 -0.216108 -0.236983 0.284131 0.307833 0.256863 0.233808 0.235159 0.351931 0.345646 0.00000 3.50926668e-01 -2.18453395e-01 5.29319843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8920 -0.5553 0.1345 1.0593 -46.5546 -74.5424 -73.5003 -5.6966 2.5477 -0.2551 18.3111 -9.6767 -8.6345 -5.6966 2.5477 -0.2551 60.6355 35.7260 -15.6263 -15.8353 1.0777 0.6444 5.2706 12.8990 -6.2131 1.5466 -1143.3104 -1047.1291 -98.1843 -100.6879 4.3080 -152.8344 50.4844 -45.2110 58.2877 -434.7496 -320.6024 -194.8183 11.5130 -4.7515 -31.5951 0 -934.9410021 7.092E-9 3.537E-5 13.6138863,-7.1943535,-6.4195329,-4.2352488,1.8941195,-0.189644 C01 [X(C7H6Cl1N1O2)] 0.3509267 -0.2184534 0.052932 @ 0.000016532 -0.000040669 0.000006627 -0.000025809 0.000036342 -0.000031053 0.000006839 -0.000115708 0.000015332 0.000002185 -0.000009202 0.000010098 0.000105310 -0.000042060 0.000030524 -0.000046602 0.000080741 -0.000014807 -0.000017438 0.000019469 -0.000000544 -0.000006437 -0.000059002 0.000000303 0.000016238 -0.000007057 -0.000004301 -0.000002892 -0.000000793 0.000001789 -0.000055328 0.000117644 -0.000006433 -0.000007713 0.000002001 -0.000006907 0.000006644 0.000002806 -0.000003258 -0.000009115 -0.000004548 -0.000001997 -0.000000220 0.000004448 -0.000004386 0.000015418 0.000011806 0.000009733 0.000002388 0.000003783 -0.000000721 165.53339999999997 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000299908 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53339999999997 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6728.inp" -scrdir="/scratch/" chk=000299908-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 000299908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000171 0.000043 0.014799 0.003619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.186360e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.9028135711 130 300 130 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.932292 0.000000 5.308501 2.393461 0.000000 4.674918 2.245574 2.346453 0.000000 2.808064 1.411235 2.978532 3.606670 0.000000 1.818254 2.384711 4.372889 4.599904 1.418189 0.000000 4.124500 2.516502 2.909709 4.373495 1.416275 2.446922 0.000000 2.785960 3.697090 5.381965 5.940183 2.459402 1.405788 2.839709 0.000000 4.623004 3.775350 4.274587 5.764198 2.442118 2.804776 1.412604 2.443697 0.000000 4.105669 4.240265 5.341702 6.431681 2.834022 2.435087 2.458051 1.413906 1.411980 0.000000 4.323423 1.426351 1.250826 1.373533 2.512447 3.740994 3.048827 4.959823 4.456287 5.248963 0.000000 4.978079 2.781834 2.197988 4.135603 2.170057 3.432892 1.090833 3.930488 2.187780 3.451573 2.762923 0.000000 2.897245 4.549620 6.410071 6.756604 3.443936 2.164926 3.933458 1.093872 3.442728 2.188987 5.889794 5.024173 0.000000 5.717980 4.672786 4.706827 6.491885 3.429312 3.899742 2.165688 3.437781 1.094981 2.178084 5.134834 2.508868 4.353101 0.000000 4.960065 5.334185 6.359396 7.524708 3.928544 3.425582 3.450940 2.174113 2.183677 1.094525 6.329343 4.360066 2.519264 2.519704 0.000000 4.149496 2.345715 3.237156 1.017608 3.752153 4.464235 4.779326 5.861455 6.102147 6.563383 2.080975 4.752472 6.550626 6.943051 7.653325 0.000000 5.687056 3.201289 2.611171 1.016001 4.505382 5.579063 5.102595 6.894231 6.513655 7.295731 2.063382 4.685397 7.741859 7.143794 8.381638 1.770717 0.000000 C7H6ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:10,9,8,7,6,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s2;s1s5;s5;s6;s7;s8s9;s2s3s4;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;; 1.3104092 0.7554000 0.4791765 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= 17268 LenC2= 3160 LenP2D= 11000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.49D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.690705373161 -934.533486614219 0.157218758942 -934.833278103335 -0.299791489116 -934.891619484031 -0.058341380696 -934.919611896277 -0.027992412246 -934.939242914196 -0.019631017919 -934.940802650759 -0.001559736562 -934.940841191362 -0.000038540603 -934.940849682466 -0.000008491104 -934.940995627328 -0.000145944862 -934.940993903226 0.000001724102 -934.940996019640 -0.000002116414 -934.940995982743 0.000000036898 -934.940996052708 -0.000000069966 -934.940996054132 -0.000000001423 -934.940996054196 -0.000000000065 -934.940996054209 -0.000000000013 -934.940996054226 -0.000000000017 -934.940996054 18 9.314341394081e+02 -3.506924294796e+03 9.886463457627e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.01D-15 1.85D-09 XBig12= 2.50D+02 9.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 8.16D+01 2.18D+00. 51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 8.05D-01 1.98D-01. 51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 8.15D-04 5.54D-03. 44 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 2.00D-07 7.52D-05. 8 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 1.03D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 1.58D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.425 -9.565 120.186 -0.047 0.014 38.326 222.641 -14.315 255.938 -0.142 0.125 53.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422.400S 2018-04-19T11:36:18.000+02:00 -100.70583 -18.82551 -18.76439 -14.04189 -10.07112 -9.99055 -9.97198 -9.92509 -9.91887 -9.91854 -9.91675 -9.18472 -7.01074 -6.99676 -6.99613 -1.02941 -0.95625 -0.85712 -0.81085 -0.76396 -0.69801 -0.67648 -0.61616 -0.56381 -0.54074 -0.52149 -0.48485 -0.45367 -0.43445 -0.42511 -0.41096 -0.39757 -0.38987 -0.36404 -0.35344 -0.33231 -0.32006 -0.30683 -0.29211 -0.26826 -0.25389 -0.24336 -0.23125 -0.21512 -0.05247 -0.04985 -0.02324 -0.01438 0.04005 0.07325 0.09091 0.10792 0.11799 0.12725 0.13785 0.15041 0.16571 0.20758 0.21202 0.23565 0.24443 0.24507 0.25425 0.27724 0.28007 0.32094 0.32939 0.33949 0.34734 0.34830 0.35601 0.36216 0.38730 0.38907 0.39834 0.40372 0.41798 0.43320 0.45020 0.45985 0.47460 0.49556 0.50562 0.52831 0.55412 0.58458 0.60134 0.61335 0.62777 0.66763 0.67804 0.72319 0.72347 0.72699 0.76191 0.79768 0.80640 0.85971 0.88413 0.88924 0.91474 0.93572 0.96887 1.01204 1.01370 1.06244 1.12527 1.15447 1.20914 1.23122 1.29479 1.35854 1.43679 1.66419 1.70370 5.87543 5.90882 5.90999 8.82410 22.24375 22.34420 22.51513 22.55977 22.62693 22.65301 22.75880 31.42720 41.50784 41.51256 217.72694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H -0.039440 -0.313547 -0.257315 -0.611573 0.491848 -0.316109 -0.304242 -0.211786 -0.216176 -0.236972 0.284114 0.307774 0.256852 0.233827 0.235151 0.351942 0.345652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N C C C C C C C -0.039440 -0.313547 -0.257315 0.086021 0.491848 -0.316109 0.003532 0.045066 0.017651 -0.001821 0.284114 0.00000 -2.75089819e-01 3.13042866e-01 2.99627174e-03 1.28425135e+02 -9.56540403e+00 1.20185924e+02 -4.68685858e-02 1.43282110e-02 3.83263938e+01 -5.7915 -5.2879 0.0022 0.0024 0.0026 4.7494 21.6689 64.3326 130.8746 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 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 21.6455 64.3320 130.8744 150.3682 220.8892 263.9459 319.6684 388.3201 425.5196 436.7813 515.9083 537.5671 540.3469 550.0382 645.0781 681.9077 690.0249 711.8240 738.2062 760.6224 866.6001 925.9237 947.0435 986.1205 1018.2599 1042.4694 1067.6338 1128.7339 1170.6732 1219.8542 1261.1939 1293.3803 1373.5134 1428.1181 1462.5351 1575.4325 1588.1712 1601.7387 1707.6100 3142.2698 3158.6330 3175.5674 3201.2045 3555.3220 3713.9934 8.4669 4.9758 7.6668 5.7974 10.3143 5.7953 5.7210 5.7388 7.9114 3.2703 1.2126 2.7584 4.2337 1.1671 6.5339 8.2780 10.3280 4.6567 5.8372 1.2166 1.3400 7.5101 1.3538 1.3062 6.4607 2.0802 2.0229 1.5659 1.0895 3.2768 1.4814 3.3465 9.9105 2.2677 2.5644 6.5439 1.2399 5.9034 8.0513 1.0864 1.0922 1.0987 1.0948 1.0448 1.1060 0.0023 0.0121 0.0774 0.0772 0.2965 0.2379 0.3444 0.5099 0.8440 0.3676 0.1902 0.4697 0.7283 0.2080 1.6019 2.2679 2.8973 1.3902 1.8742 0.4147 0.5929 3.7936 0.7154 0.7484 3.9468 1.3319 1.3586 1.1754 0.8797 2.8728 1.3884 3.2983 11.0157 2.7250 3.2318 9.5694 1.8426 8.9235 13.8322 6.3203 6.4205 6.5279 6.6105 7.7807 8.9882 5.1698 8.7584 5.8376 1.3725 3.4234 0.1856 1.0795 2.8943 4.6624 8.9471 105.6697 51.2465 17.3307 164.7011 5.6892 24.1688 41.2494 0.6044 8.2439 109.3277 3.6629 112.0305 5.8758 1.6090 61.3938 40.8381 19.2772 6.3674 14.4316 332.6479 35.5679 482.2619 16.6536 23.0910 151.0618 13.6860 132.2172 0.9664 321.3156 3.3864 12.4675 10.2861 7.7117 90.5296 59.8652 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.30 0.00 0.00 0.52 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.30 0.00 0.00 0.21 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 -0.56 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.25 0.00 0.00 0.08 0.00 0.00 -0.35 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.28 0.00 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 -0.43 0.00 0.00 -0.49 0.27 0.11 0.00 -0.11 0.09 0.00 0.15 -0.13 0.00 -0.21 -0.29 0.00 -0.07 0.13 0.00 -0.01 0.06 0.00 -0.12 0.11 0.01 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