Gaussian 09 GINC-KIMIK2064 CBGUSER 000278166 EM64L-G09RevD.01 25-Mar-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 181.53279999999995 0 1 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14119.inp" -scrdir="/scratch/" chk=000278166.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 000278166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 7 8 8 10 10 11 12 9 5 5 12 6 8 10 9 11 12 9 13 11 14 15 16 1.7179 1.2179 1.2179 1.2094 1.4916 1.4 1.4007 1.4021 1.4038 1.5034 1.3975 1.098 1.3965 1.0967 1.0984 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 5 8 9 9 11 6 6 9 1 1 7 6 6 11 7 7 10 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 6 8 10 10 11 12 12 9 13 13 7 8 8 11 14 14 10 15 15 7 16 16 125.4963 117.2254 117.2784 118.9628 119.2739 121.7633 118.8848 122.5608 118.5544 118.1072 120.4966 121.3961 120.4735 117.9486 121.5779 118.8756 120.1147 121.0097 120.7912 118.7331 120.4757 120.9706 122.238 116.7914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 10 10 5 5 8 8 11 11 12 12 9 9 12 12 9 9 11 11 6 6 13 13 6 6 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 8 10 8 10 9 13 9 13 11 14 11 14 1 8 1 8 10 15 10 15 4 16 4 16 1 7 1 7 7 15 7 15 179.9905 -0.0099 -0.0092 179.9904 179.9991 -0.0018 -0.0006 179.9985 179.9991 -0.0015 -0.0012 179.9982 179.9982 -0.0013 -0.0013 179.9992 -0.0005 179.9987 179.999 -0.0018 179.9822 -0.0198 -0.0172 179.9807 -179.9977 0.0019 0.0032 -179.9972 0.0018 -179.9975 -179.9976 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3264 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.63D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00721 0.01585 0.01668 0.02055 0.02083 0.02086 0.02095 0.02100 0.02108 0.02112 0.07257 0.09648 0.13903 0.15796 0.15972 0.16002 0.17380 0.20202 0.22213 0.22671 0.24892 0.24974 0.25003 0.25069 0.25896 0.27518 0.31940 0.33194 0.33798 0.33858 0.34039 0.34259 0.41461 0.42258 0.45172 0.45576 0.45698 0.47425 0.66600 0.96305 0.99744 RFO step: Lambda=-2.92199657D-07. 1 2 0.00020807 0.00000007 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.44126 2.43521 2.43562 2.37765 2.81929 2.66411 2.67023 2.68168 2.68905 2.82692 2.65493 2.06456 2.65247 2.06436 2.07020 2.10161 2.17464 2.05196 2.05658 2.06289 2.07734 2.14296 2.06294 2.14800 2.07225 2.05224 2.09562 2.13532 2.10816 2.04604 2.12899 2.05984 2.08888 2.13446 2.11941 2.04269 2.12109 2.14098 2.11815 2.02405 -3.14109 0.00033 0.00097 -3.14080 3.14155 0.00007 0.00014 -3.14133 -3.14149 0.00013 -0.00008 3.14154 3.14157 0.00029 0.00003 -3.14125 -0.00023 3.14149 3.14131 -0.00016 3.14112 -0.00015 -0.00042 3.14149 -3.14153 -0.00025 -0.00006 3.14123 0.00013 3.14159 -3.14150 -0.00004 0.00001 0.00006 0.00010 -0.00001 -0.00006 0.00001 0.00004 0.00011 0.00002 0.00013 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00009 0.00013 -0.00008 -0.00006 0.00001 0.00004 -0.00006 0.00004 0.00002 -0.00006 0.00010 -0.00002 -0.00008 0.00006 0.00005 -0.00011 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00005 -0.00009 0.00002 0.00002 -0.00002 -0.00002 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00008 0.00009 0.00009 0.00020 0.00003 0.00004 0.00005 0.00006 0.00003 0.00006 -0.00001 0.00005 -0.00001 -0.00003 0.00012 -0.00008 0.00003 0.00005 -0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00001 0.00010 -0.00001 -0.00009 0.00002 0.00011 -0.00013 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00008 0.00010 -0.00016 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00017 -0.00015 0.00017 -0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00007 -0.00003 -0.00012 -0.00028 -0.00004 0.00005 0.00020 -0.00001 0.00039 0.00003 0.00011 -0.00003 0.00008 -0.00005 0.00021 0.00060 -0.00035 -0.00025 0.00009 0.00018 -0.00027 0.00016 0.00007 -0.00024 0.00043 -0.00001 -0.00042 0.00021 0.00019 -0.00040 0.00012 0.00005 -0.00017 -0.00003 0.00031 -0.00027 0.00013 0.00032 -0.00045 0.00021 0.00013 -0.00026 -0.00033 -0.00003 -0.00004 0.00005 0.00004 0.00003 0.00005 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00005 0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00012 0.00000 0.00005 -0.00003 -0.00008 0.00000 0.00009 0.00025 0.00005 0.00042 0.00008 0.00010 0.00002 0.00008 -0.00008 0.00033 0.00053 -0.00032 -0.00021 0.00007 0.00020 -0.00027 0.00023 0.00001 -0.00024 0.00052 -0.00001 -0.00051 0.00024 0.00029 -0.00053 0.00007 0.00008 -0.00015 -0.00002 0.00031 -0.00029 0.00020 0.00042 -0.00062 0.00019 0.00013 -0.00027 -0.00033 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00012 -0.00013 0.00012 -0.00013 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 3.44114 2.43522 2.43568 2.37762 2.81921 2.66410 2.67032 2.68192 2.68910 2.82734 2.65501 2.06467 2.65249 2.06444 2.07012 2.10194 2.17517 2.05164 2.05638 2.06296 2.07754 2.14269 2.06317 2.14801 2.07201 2.05276 2.09561 2.13482 2.10840 2.04633 2.12845 2.05991 2.08896 2.13432 2.11939 2.04300 2.12080 2.14118 2.11857 2.02344 -3.14090 0.00045 0.00071 -3.14113 3.14153 0.00005 0.00019 -3.14129 -3.14147 0.00018 -0.00013 3.14152 3.14157 0.00027 0.00003 -3.14127 -0.00021 3.14150 3.14133 -0.00015 3.14124 -0.00028 -0.00030 3.14137 -3.14157 -0.00026 -0.00009 3.14122 0.00014 -3.14157 -3.14151 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000046 0.000602 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.022302e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 7 8 8 10 10 11 12 9 5 5 12 6 8 10 9 11 12 9 13 11 14 15 16 1.821 1.2887 1.2889 1.2582 1.4919 1.4098 1.413 1.4191 1.423 1.4959 1.4049 1.0925 1.4036 1.0924 1.0955 1.1121 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 5 5 8 9 9 11 6 6 9 1 1 7 6 6 11 7 7 10 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 6 8 10 10 11 12 12 9 13 13 7 8 8 11 14 14 10 15 15 7 16 16 124.5978 117.5686 117.8336 118.1947 119.0228 122.7825 118.1975 123.0711 118.7313 117.5846 120.0704 122.345 120.7889 117.2292 121.9819 118.0204 119.684 122.2956 121.4331 117.0377 121.5293 122.6691 121.3611 115.9698 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001 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 2 2 3 3 5 5 10 10 5 5 8 8 11 11 12 12 9 9 12 12 9 9 11 11 6 6 13 13 6 6 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 8 10 8 10 9 13 9 13 11 14 11 14 1 8 1 8 10 15 10 15 4 16 4 16 1 7 1 7 7 15 7 -179.9711 0.0188 0.0557 -179.9544 179.9975 0.0043 0.0079 -179.9852 -179.9942 0.0077 -0.0048 179.9972 179.9986 0.0168 0.0016 -179.9802 -0.0133 179.9939 179.9838 -0.009 179.973 -0.0087 -0.024 179.9943 -179.9965 -0.014 -0.0035 179.979 0.0075 -180.0 -179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53279999999995 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.237140 0.000000 5.213151 2.165441 0.000000 4.298488 6.931713 7.269909 0.000000 5.162688 1.217872 1.217939 6.469731 0.000000 3.970966 2.317332 2.318032 5.006627 1.491553 0.000000 2.712964 4.959697 4.961149 2.365196 4.283135 2.791582 0.000000 2.674841 3.572245 2.731411 4.807799 2.491413 1.400010 2.443551 0.000000 1.717937 4.715703 4.126837 3.635783 3.764590 2.399288 1.402071 1.397507 0.000000 4.513834 2.737166 3.576071 4.199634 2.495974 1.400699 2.434711 2.446746 2.796064 0.000000 4.006693 4.132112 4.725611 2.803594 3.772932 2.408595 1.403777 2.812245 2.416168 1.396486 0.000000 3.089795 6.426531 6.444120 1.209439 5.785934 4.294454 1.503362 3.834210 2.548476 3.794873 2.499637 0.000000 2.834730 3.910115 2.427293 5.781157 2.703452 2.173943 3.443041 1.098045 2.181183 3.439168 3.910246 4.727873 0.000000 5.610376 2.429762 3.909818 4.873137 2.703375 2.169397 3.433337 3.435183 3.892717 1.096729 2.175100 4.674216 4.336343 0.000000 4.871099 4.814553 5.702714 2.471572 4.664157 3.411644 2.158569 3.910500 3.406853 2.170810 1.098360 2.674376 5.008530 2.518569 0.000000 2.625829 7.155305 6.873283 2.023425 6.379272 4.907876 2.227796 4.155042 2.761240 4.656634 3.469834 1.100617 4.865931 5.616421 3.764413 0.000000 1.4115662 0.5215406 0.3808321 -10.01386 -10.00926 -9.99871 -9.96440 -9.96427 -9.95752 -9.95658 -9.22761 -7.05297 -7.03951 -7.03872 -1.19548 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-0.00003 0.00002 -0.00861 0.00002 0.17051 -0.00001 0.00000 0.00000 -0.00002 0.03486 -0.00306 -0.00004 -0.09899 -0.04141 0.04392 -0.00886 -0.04604 0.05813 -0.07547 0.05777 -0.00004 0.00557 0.03787 0.00000 0.08127 0.10637 0.00003 0.01703 0.06349 -0.04321 0.00000 0.04667 -0.02206 0.00021 -0.02253 -0.05399 0.00018 0.11125 0.05645 0.04861 -0.00055 0.14147 0.08047 -0.00045 -0.00486 0.01229 0.12598 -0.05961 0.04110 0.11899 -0.00007 0.04917 -0.07012 -0.00018 -0.10183 -0.00009 0.10999 0.00131 0.07366 0.00113 -0.17028 -0.25779 0.24681 -0.09195 0.10166 0.17937 -0.18488 0.17109 -0.35161 0.59580 -0.91769 -0.75132 -0.12011 0.04209 0.03836 -0.00226 0.41327 0.01782 0.00002 -0.00559 -0.04110 0.05140 0.02433 0.01032 0.00578 -0.00082 0.00063 0.00417 0.00389 0.00192 0.00080 0.02065 0.00088 0.00970 0.00007 -0.00008 0.00003 0.00106 0.00009 0.00241 0.00167 0.00098 -0.00030 0.00036 0.00125 -0.00135 0.00197 -0.00042 0.00000 -0.00173 -0.00161 -0.00330 -0.01833 -0.01010 0.00115 0.00450 -0.00164 -0.01318 -0.00184 -0.03676 0.01225 0.00001 -0.01915 -0.02340 -0.06249 0.00943 -0.00950 -0.02392 0.00010 0.14251 -0.05238 -0.00001 0.04690 0.00001 -0.06522 0.00000 -0.00001 0.00696 -0.01556 0.00003 0.26566 0.00001 -0.00005 0.00001 -0.00005 0.04630 0.00432 -0.00008 -0.60463 -0.31912 0.54780 -0.02522 -0.39489 0.84636 -0.07501 0.61060 -0.00036 -0.20412 0.28048 -0.00039 1.39596 1.12666 0.00075 0.47424 0.69768 -0.43582 0.00005 0.10453 0.24684 -0.00084 -0.27883 -0.86346 -0.00023 -0.60478 1.76787 0.03739 -0.00680 1.80744 0.37507 -0.00252 0.12558 -0.18341 1.08902 -0.06963 0.48685 -0.45516 0.00047 0.74698 -0.87531 -0.00084 0.17516 0.00099 1.27766 0.01470 -0.82228 -0.18044 0.86044 0.89146 -1.05485 -0.14280 -1.61092 -0.87050 0.63184 -0.72524 0.94434 -0.86888 2.27323 1.48444 0.89551 0.08568 0.15292 -0.20395 -1.78447 0.10263 -0.00011 0.09971 0.17998 -0.15946 -0.09142 -0.06317 -0.07211 0.04066 0.02606 -0.10339 -0.00163 -0.00360 0.00928 -0.12761 0.01114 -0.02942 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22403 0.97460 1.00948 1.09107 0.92682 1.79860 1.78809 1.80214 0.22696 0.22784 0.22732 0.87821 0.74464 0.91612 0.82394 0.61548 0.94372 1.13261 0.85891 0.98404 0.90672 1.27150 1.03523 1.04027 0.36364 0.22742 0.34824 1.13261 0.85892 0.98369 0.90650 1.30273 1.00346 1.04163 0.38308 0.20895 0.34908 1.13249 0.85918 0.97956 0.84060 1.30893 1.15361 0.92698 0.38722 0.23234 0.33037 1.15949 0.83052 0.90173 0.55728 1.03064 0.96846 0.98479 0.19207 0.04469 0.29113 1.17441 0.81394 0.77410 0.35085 0.78578 0.96276 0.82704 -0.03538 -0.26800 0.22162 1.17434 0.81388 0.75728 0.41951 0.92268 0.91356 0.78399 -0.08533 -0.38804 0.21384 1.17433 0.81401 0.75233 0.54454 0.91351 0.95736 0.76290 0.07644 0.16771 0.19501 1.17435 0.81383 0.74533 0.70479 0.92548 0.85462 0.82286 0.08568 -0.07718 0.25727 1.17435 0.81405 0.75378 0.56307 0.93877 0.94219 0.74889 0.11000 0.11970 0.21235 1.17438 0.81399 0.75601 0.57106 0.92937 0.95583 0.72990 0.06124 0.12055 0.20452 1.17455 0.81390 0.79699 0.46948 0.92708 0.92919 0.66681 0.11742 0.13757 0.15271 0.49992 0.19109 0.50420 0.20288 0.50526 0.20778 0.51503 0.28201 -1.6083 0.7139 0.0913 1.7620 -95.3531 -74.6594 -73.8138 -6.4450 0.9378 0.3864 -14.0777 6.6161 7.4616 -6.4450 0.9378 0.3864 8.5687 -46.6656 -20.5769 17.1002 17.2316 -6.3604 15.2670 -13.9710 -7.0634 -2.1340 -2603.1453 -876.9242 -81.9412 -59.4303 78.8115 48.4858 -9.6121 57.9370 -11.0295 -597.1463 -368.3663 -171.1772 4.9003 23.7328 23.2684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.398299 0.000000 5.294703 2.282110 0.000000 4.437224 7.040818 7.395727 0.000000 5.246897 1.288659 1.288876 6.538758 0.000000 4.072769 2.380330 2.383817 5.074694 1.491903 0.000000 2.824100 5.033084 5.030515 2.419270 4.301620 2.809732 0.000000 2.762465 3.643371 2.761678 4.888165 2.490124 1.409784 2.469728 0.000000 1.821035 4.787026 4.165540 3.708686 3.768374 2.407410 1.419081 1.404928 0.000000 4.646658 2.775414 3.656006 4.268813 2.503583 1.413024 2.465419 2.478171 2.826011 0.000000 4.133528 4.177825 4.797989 2.865350 3.780096 2.414605 1.422984 2.836269 2.438646 1.403628 0.000000 3.182741 6.489592 6.504422 1.258198 5.796944 4.305065 1.495942 3.854455 2.562897 3.815430 2.511827 0.000000 2.907258 3.966612 2.416522 5.863513 2.687592 2.173610 3.469329 1.092519 2.193132 3.458681 3.928472 4.753367 0.000000 5.738208 2.433620 3.980012 4.949539 2.701308 2.172289 3.466810 3.455310 3.917973 1.092413 2.191354 4.702347 4.340844 0.000000 4.978409 4.868581 5.787180 2.495629 4.684595 3.424733 2.154594 3.931067 3.416572 2.185980 1.095503 2.661373 5.023468 2.560188 0.000000 2.673864 7.221446 6.917516 2.067930 6.385354 4.915368 2.220743 4.165153 2.763796 4.680883 3.487769 1.112125 4.883577 5.647138 3.761528 0.000000 1.3234412 0.5093080 0.3677749 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3253 LenP2D= 11417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.14D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.42892942840 -1007.77752815392 0.651401274482 -1006.28594040640 1.491587747514 -1008.54392507255 -2.257984666147 -1008.73600270822 -0.192077635675 -1008.73371026047 0.002292447754 -1008.74979789078 -0.016087630308 -1008.75519975941 -0.005401868632 -1008.75592704861 -0.000727289199 -1008.75612526299 -0.000198214380 -1008.75618583401 -0.000060571017 -1008.75620210635 -0.000016272341 -1008.75620692271 -0.000004816361 -1008.75620759552 -0.000000672808 -1008.75629055543 -0.000082959915 -1008.75629069416 -0.000000138727 -1008.75629065126 0.000000042899 -1008.75629069687 -0.000000045615 -1008.75629071001 -0.000000013140 -1008.75629071046 -0.000000000450 -1008.75629071048 -0.000000000015 -1008.75629071048 -0.000000000002 -1008.75629071 22 1.006038531030e+03 -3.838477047306e+03 1.092660043489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32764806e-01 2.80851518e-01 3.59070410e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.023756978 0.042763551 0.001628208 0.045993689 -0.084769691 -0.003165113 0.039034079 0.088880015 -0.001259168 -0.037842881 -0.063755971 0.001390500 -0.071541874 -0.002738832 0.003717304 -0.007639249 0.001034665 0.000428212 -0.011958112 0.000155374 0.000611421 0.009427461 0.008096089 -0.000430413 0.018810870 -0.022422341 -0.001165299 0.006277138 -0.013953267 -0.000466535 0.001190571 -0.012008021 -0.000157606 0.036816963 0.047867880 -0.001473770 -0.000725848 -0.003283034 -0.000006212 -0.000157199 0.002878986 0.000038189 -0.000702828 0.003000175 0.000067354 -0.003225802 0.008254420 0.000242929 0.088880015 0.027809865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.77690145135 -1008.77706408548 -0.000162634125 -1008.77706343394 0.000000651539 -1008.77706485834 -0.000001424406 -1008.77706570304 -0.000000844700 -1008.77706636992 -0.000000666874 -1008.77714933726 -0.000082967341 -1008.77714947013 -0.000000132869 -1008.77714934412 0.000000126004 -1008.77714946685 -0.000000122727 -1008.77714948392 -0.000000017068 -1008.77714948562 -0.000000001701 -1008.77714948570 -0.000000000077 -1008.77714948570 -0.000000000005 -1008.77714948572 -0.000000000016 -1008.77714949 15 1.005097616056e+03 -3.808239677775e+03 1.078177730579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -100.745704 -18.826387 -18.826192 -18.798359 -14.236857 -10.022326 -10.019767 -10.012290 -9.977621 -9.973912 -9.967320 -9.966267 -9.224596 -7.050544 -7.036602 -7.036087 -1.136391 -0.988626 -0.981709 -0.866051 -0.818614 -0.771932 -0.725508 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97496 1.00980 1.09316 0.93027 1.79829 1.78653 1.80234 0.22738 0.22848 0.22761 0.86935 0.71806 0.91514 0.85268 0.64474 0.96178 1.13278 0.85880 0.99374 0.93079 1.25412 0.99555 1.03195 0.38183 0.24485 0.36371 1.13277 0.85880 0.99350 0.93057 1.29094 0.95755 1.03378 0.40276 0.22453 0.36454 1.13259 0.85910 0.98322 0.86313 1.29125 1.13568 0.92211 0.39760 0.25739 0.34080 1.15967 0.83047 0.89564 0.64353 1.00272 0.94336 0.96251 0.17892 0.04516 0.31036 1.17444 0.81397 0.77452 0.35980 0.77455 0.95891 0.82478 -0.06401 -0.25197 0.22130 1.17437 0.81391 0.75843 0.43230 0.92085 0.90354 0.77951 -0.09366 -0.39238 0.21800 1.17435 0.81402 0.75502 0.54817 0.91118 0.95694 0.75769 0.07202 0.15993 0.19534 1.17449 0.81384 0.74139 0.75195 0.90544 0.81644 0.80908 0.07954 -0.07947 0.25318 1.17437 0.81405 0.75562 0.56634 0.93637 0.93867 0.74430 0.10813 0.11567 0.21027 1.17441 0.81400 0.75735 0.57756 0.92618 0.95028 0.72523 0.06160 0.12051 0.20559 1.17462 0.81394 0.79551 0.49092 0.91678 0.91730 0.65459 0.11538 0.13689 0.16564 0.50025 0.18336 0.50439 0.19783 0.50544 0.20367 0.50829 0.28551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C H H H H -0.008412 -0.188117 -0.189736 -0.182864 0.027659 0.413693 0.485124 -0.344664 -0.265868 -0.363786 -0.312710 -0.181578 0.316389 0.297780 0.290890 0.206199 0.00000 -5.85720455e-01 2.02239888e-01 3.27454457e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4888 0.5140 0.0832 1.5772 -97.7260 -75.0190 -74.4302 -6.5298 1.0374 0.3709 -15.3343 7.3727 7.9616 -6.5298 1.0374 0.3709 11.1391 -50.2085 -20.8230 19.1753 17.7489 -6.6361 15.6678 -15.0527 -7.2142 -2.2185 -2704.8073 -932.9890 -83.2234 -62.2557 82.2957 52.8704 -10.4122 60.0619 -11.9540 -618.0928 -381.2961 -181.5486 5.1780 24.4546 25.4804 0 -1008.7771495 3.695E-9 7.754E-5 -11.4006755,5.4814544,5.9192211,-4.8547656,0.7712553,0.2757338 C01 [X(C7H4Cl1N1O3)] -0.5857205 0.2022399 0.0327454 @ -0.000005797 0.000008854 -0.000001955 -0.000044075 -0.000094825 -0.000021020 -0.000030239 0.000125678 -0.000023924 0.000007946 0.000008652 0.000014778 0.000015836 -0.000008738 0.000054327 0.000184456 0.000037646 -0.000020807 0.000160158 0.000000546 0.000001621 -0.000016729 -0.000201267 -0.000007285 -0.000044199 0.000245732 0.000003580 -0.000059639 0.000012949 -0.000000750 -0.000078114 -0.000052067 0.000007326 -0.000136474 -0.000207779 -0.000018643 -0.000013427 0.000042185 -0.000004266 0.000003822 -0.000025026 0.000002611 0.000046775 -0.000000454 0.000002286 0.000009702 0.000107918 0.000012122 181.53279999999995 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278166 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14619.inp" -scrdir="/scratch/" chk=000278166-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 000278166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000218 0.000085 0.001636 0.000676 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.154268e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.1871652582 136 316 136 47 47 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.398300 0.000000 5.294704 2.282110 0.000000 4.437224 7.040818 7.395727 0.000000 5.246897 1.288658 1.288877 6.538758 0.000000 4.072769 2.380329 2.383817 5.074694 1.491903 0.000000 2.824100 5.033084 5.030515 2.419271 4.301619 2.809732 0.000000 2.762465 3.643371 2.761678 4.888165 2.490123 1.409784 2.469727 0.000000 1.821036 4.787026 4.165540 3.708685 3.768374 2.407410 1.419081 1.404928 0.000000 4.646659 2.775413 3.656006 4.268813 2.503582 1.413023 2.465419 2.478171 2.826011 0.000000 4.133528 4.177825 4.797990 2.865350 3.780095 2.414605 1.422984 2.836269 2.438646 1.403629 0.000000 3.182741 6.489592 6.504422 1.258198 5.796943 4.305065 1.495942 3.854455 2.562896 3.815430 2.511827 0.000000 2.907258 3.966612 2.416523 5.863513 2.687592 2.173611 3.469329 1.092520 2.193132 3.458681 3.928472 4.753366 0.000000 5.738209 2.433621 3.980013 4.949539 2.701308 2.172289 3.466810 3.455310 3.917973 1.092413 2.191354 4.702347 4.340844 0.000000 4.978409 4.868581 5.787180 2.495629 4.684595 3.424732 2.154594 3.931066 3.416571 2.185980 1.095503 2.661372 5.023468 2.560188 0.000000 2.673864 7.221446 6.917517 2.067930 6.385354 4.915368 2.220744 4.165153 2.763796 4.680884 3.487769 1.112126 4.883577 5.647139 3.761529 0.000000 C7H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:11,10,8,12,7,6,9,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16ClO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;;s6;s1s7s8;s6;s7s10;s4s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.3234410 0.5093080 0.3677749 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= 3570 NPrTT= 18408 LenC2= 3253 LenP2D= 11417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.14D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.43429392482 -1007.70533953951 0.728954385312 -1006.25316740298 1.452172136527 -1008.53962869046 -2.286461287479 -1008.74332729278 -0.203698602319 -1008.69368885514 0.049638437632 -1008.71732908147 -0.023640226321 -1008.77506218658 -0.057733105111 -1008.77688499120 -0.001822804626 -1008.77704835627 -0.000163365066 -1008.77705950982 -0.000011153550 -1008.77706173746 -0.000002227638 -1008.77706273188 -0.000000994423 -1008.77713988313 -0.000077151247 -1008.77713923628 0.000000646845 -1008.77713997361 -0.000000737325 -1008.77713986479 0.000000108821 -1008.77714007315 -0.000000208361 -1008.77714012311 -0.000000049957 -1008.77714012382 -0.000000000717 -1008.77714012387 -0.000000000053 -1008.77714012389 -0.000000000014 -1008.77714012388 0.000000000011 -1008.77714012 23 1.005097860798e+03 -3.808240417747e+03 1.078178251566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689243. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.20D-15 1.96D-09 XBig12= 4.75D+02 1.50D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.20D-15 1.96D-09 XBig12= 5.58D+02 5.74D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 1.26D+00 1.90D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 3.19D-03 7.03D-03. 47 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 7.25D-07 1.19D-04. 15 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 5.69D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 1.88D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 256 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.441 1.412 124.063 0.000 0.002 37.662 321.743 8.539 337.946 0.000 0.041 53.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.900S 2018-03-25T18:12:52.000+02:00 -100.74569 -18.82638 -18.82618 -18.79835 -14.23685 -10.02232 -10.01976 -10.01228 -9.97762 -9.97391 -9.96731 -9.96626 -9.22458 -7.05053 -7.03659 -7.03607 -1.13639 -0.98862 -0.98170 -0.86605 -0.81861 -0.77193 -0.72550 -0.69325 -0.61080 -0.59459 -0.55477 -0.52096 -0.49725 -0.49453 -0.47355 -0.45587 -0.44595 -0.43477 -0.41212 -0.40849 -0.39261 -0.36996 -0.36552 -0.33611 -0.31228 -0.29425 -0.28829 -0.28088 -0.27089 -0.26354 -0.23957 -0.17154 -0.12571 -0.09560 -0.05864 -0.04347 0.03850 0.05780 0.09022 0.10044 0.10865 0.11704 0.12758 0.14633 0.16643 0.18144 0.18509 0.21856 0.22616 0.24417 0.25345 0.26286 0.28225 0.28983 0.30168 0.31461 0.32540 0.33359 0.34367 0.35086 0.35738 0.36185 0.38228 0.38348 0.39310 0.43415 0.47192 0.47554 0.48099 0.50345 0.51396 0.52387 0.54329 0.56886 0.58670 0.62348 0.64403 0.64443 0.65764 0.66429 0.69134 0.69671 0.71488 0.72193 0.72499 0.79215 0.81492 0.84719 0.86577 0.89435 0.91669 0.93393 0.97463 1.01282 1.05142 1.11984 1.16933 1.20625 1.26752 1.34121 1.38652 1.52076 1.62989 1.72444 5.83801 5.87363 5.88650 8.79256 22.19104 22.45742 22.49885 22.52505 22.60159 22.65805 22.72073 31.31384 41.42282 41.48591 41.53062 217.69713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C H H H H -0.008399 -0.188139 -0.189757 -0.182860 0.027671 0.413763 0.485118 -0.344701 -0.265831 -0.363776 -0.312857 -0.181558 0.316426 0.297774 0.290930 0.206196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N C C C C C C C -0.008399 -0.188139 -0.189757 -0.182860 0.027671 0.413763 0.485118 -0.028275 -0.265831 -0.066002 -0.021928 0.024638 0.00000 -6.03020661e-01 1.46625956e-01 2.54082250e-04 1.57440761e+02 1.41186366e+00 1.24062992e+02 2.21329492e-04 2.39926731e-03 3.76618814e+01 -6.8233 -5.6952 -2.4021 -0.0037 -0.0024 -0.0022 51.5364 81.5395 139.3314 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 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 51.5363 81.5393 139.3302 160.1640 163.6708 186.6599 287.4993 294.3046 328.8597 393.2669 447.8959 493.6019 516.6010 564.9508 646.0206 687.7580 700.1269 721.4131 770.3587 852.2632 866.6022 925.1799 985.8874 1015.8822 1026.5610 1093.4443 1126.3157 1191.7643 1215.1733 1249.3126 1357.5154 1374.9023 1396.2853 1412.2265 1449.4175 1574.6473 1590.2298 1613.9909 2966.6012 3153.5795 3189.4569 3192.0514 16.5180 9.1473 2.9677 13.3949 5.5311 13.8042 4.2160 10.0857 11.5900 9.5490 3.0468 9.6138 5.7288 6.6960 7.3561 6.6058 9.3915 3.5262 6.7742 6.9875 1.3327 1.4669 1.6650 1.4602 2.8661 3.1894 1.4011 3.1313 7.8903 1.4327 2.3590 2.9742 5.4422 3.3466 2.5741 9.4356 6.9002 7.4841 1.0877 1.0908 1.0930 1.0954 0.0258 0.0358 0.0339 0.2025 0.0873 0.2834 0.2053 0.5147 0.7385 0.8701 0.3601 1.3801 0.9008 1.2592 1.8088 1.8410 2.7123 1.0812 2.3686 2.9903 0.5897 0.7398 0.9535 0.8879 1.7795 2.2467 1.0472 2.6204 6.8647 1.3175 2.5613 3.3126 6.2513 3.9325 3.1862 13.7844 10.2808 11.4867 5.6399 6.3916 6.5510 6.5759 0.1618 7.6098 8.3604 4.9816 0.0198 2.5099 7.7239 0.8134 2.8368 16.4675 10.6754 2.5808 0.1131 3.5806 4.6138 7.0952 19.6429 12.6134 75.9170 15.9719 27.2041 25.4489 8.7544 1.4008 23.2762 45.7054 1.1116 195.1614 98.0114 50.4063 8.1641 33.8540 152.2865 31.3530 22.1917 45.6781 73.7663 87.1724 50.9997 2.4257 8.6370 2.6421 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.19 0.00 0.00 -0.62 0.00 0.00 0.71 0.00 0.00 0.23 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 0.13 0.00 0.00 0.41 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.43 0.00 0.00 -0.41 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.89 0.25 -0.05 0.00 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