Gaussian 09 GINC-KIMIK2062 CBGUSER 000074478 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 181.53279999999995 0 1 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23049.inp" -scrdir="/scratch/" chk=000074478.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 000074478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 3 0 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 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 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 12 12 12 11 7 18 5 5 8 7 9 12 8 10 11 13 11 14 15 16 17 1.7211 1.3647 0.9697 1.2536 1.2536 1.4224 1.3949 1.3949 1.4932 1.3949 1.3949 1.3949 1.0876 1.3948 1.088 1.0951 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 7 7 9 2 2 6 5 5 7 6 6 11 8 8 11 1 1 9 6 6 6 15 15 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 4 8 8 9 12 12 6 8 8 7 10 10 11 13 13 11 14 14 9 10 10 15 16 17 16 17 17 110.4012 122.2213 118.891 118.8877 119.9956 120.7978 119.2065 119.677 120.3207 120.0023 120.7919 119.2118 119.9962 120.002 120.1308 119.8671 120.0047 121.3928 118.6026 119.9877 120.0132 119.9991 110.3344 111.9781 110.3198 107.448 109.1593 107.492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 3 3 4 4 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 6 6 5 5 7 7 6 6 13 13 8 8 14 14 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 8 7 10 7 10 2 8 2 8 11 13 11 13 15 16 17 15 16 17 5 10 5 10 11 14 11 14 1 10 1 10 1 9 1 9 -152.7399 27.3132 179.9468 -0.0112 -0.0626 179.9794 -179.9375 0.0095 -0.0002 179.9468 -0.0142 179.973 -179.9526 0.0346 60.0149 179.6447 -60.68 -120.0472 -0.4175 119.2579 -0.0063 179.9514 -179.9529 0.0047 179.9441 -0.0308 -0.0142 -179.9891 179.9796 0.0047 -0.0076 -179.9825 -179.9654 0.0095 0.0102 179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3620 LenP2D= 12691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.84D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.01337 0.01622 0.01806 0.02011 0.02147 0.02156 0.02157 0.02157 0.02159 0.02199 0.06517 0.07190 0.07306 0.09028 0.15231 0.15808 0.16000 0.16006 0.16080 0.17763 0.21187 0.22523 0.23520 0.24852 0.24994 0.25037 0.25317 0.26895 0.30570 0.33415 0.34159 0.34234 0.34261 0.34788 0.35078 0.35263 0.39719 0.42798 0.43947 0.45336 0.46414 0.47128 0.48242 0.60808 0.68835 0.75419 0.79884 RFO step: Lambda=-5.85292732D-06. 1 2 3 0.00179935 0.00000411 0.00000000 0.00000327 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43675 2.59388 1.93702 2.42299 2.50142 2.75262 2.70516 2.65741 2.85644 2.71011 2.68396 2.68318 2.06786 2.63132 2.06333 2.08799 2.08235 2.08830 1.87084 2.12893 2.09761 2.05665 2.06995 2.07746 2.13577 2.04886 2.15523 2.07909 2.09822 2.05935 2.12561 2.11050 2.08582 2.08687 2.05291 2.08514 2.14514 2.07019 2.08469 2.12831 1.93503 1.94187 1.93511 1.89903 1.85188 1.89821 3.13627 -0.00487 -3.14123 0.00304 -0.00136 -3.14027 3.14002 -0.00200 -0.00193 3.13923 0.00134 -3.14150 -3.13987 0.00046 1.01684 3.13278 -1.03544 -2.12513 -0.00919 2.10577 0.00298 -3.14140 -3.13816 0.00065 3.14026 -0.00216 0.00139 -3.14103 -3.14104 0.00076 0.00181 -3.13957 3.13970 -0.00211 -0.00103 3.14035 -0.00051 -0.00028 0.00037 -0.00025 0.00128 -0.00044 -0.00013 -0.00027 -0.00022 0.00024 -0.00030 0.00006 0.00007 -0.00015 0.00013 -0.00001 0.00012 -0.00004 -0.00033 -0.00021 -0.00003 0.00024 0.00005 0.00002 -0.00007 0.00017 -0.00015 -0.00002 0.00022 -0.00009 -0.00013 0.00001 -0.00002 0.00001 0.00017 -0.00003 -0.00014 0.00007 0.00002 -0.00009 -0.00002 -0.00007 -0.00008 0.00004 0.00007 0.00007 0.00017 0.00013 -0.00007 -0.00010 0.00012 0.00009 0.00000 0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00041 -0.00045 0.00014 -0.00017 0.00054 -0.00029 0.00003 0.00020 0.00035 0.00050 0.00048 0.00040 0.00002 0.00033 -0.00003 0.00006 0.00007 0.00005 -0.00157 -0.00011 0.00035 -0.00024 -0.00008 0.00005 0.00002 0.00011 -0.00047 0.00036 0.00020 0.00036 -0.00056 0.00017 -0.00004 -0.00013 0.00044 0.00014 -0.00057 0.00013 0.00020 -0.00033 0.00024 0.00004 0.00022 -0.00033 0.00016 -0.00034 0.00218 0.00300 0.00115 0.00098 -0.00020 -0.00037 0.00107 0.00029 0.00057 -0.00021 -0.00010 -0.00045 0.00041 0.00007 0.00085 0.00062 0.00037 0.00034 0.00011 -0.00015 -0.00146 -0.00128 -0.00063 -0.00045 0.00058 0.00016 0.00041 -0.00001 0.00018 0.00007 0.00053 0.00041 -0.00033 -0.00021 0.00011 0.00022 -0.00157 -0.00070 0.00208 -0.00083 0.00251 -0.00241 -0.00022 -0.00079 -0.00087 0.00055 -0.00056 0.00021 0.00018 -0.00062 0.00037 -0.00007 0.00032 -0.00014 -0.00078 -0.00080 0.00061 0.00019 0.00028 -0.00012 -0.00016 0.00136 -0.00109 -0.00027 0.00030 -0.00005 -0.00024 0.00004 0.00000 -0.00004 0.00046 0.00015 -0.00061 0.00010 0.00017 -0.00027 -0.00016 -0.00042 -0.00051 0.00017 0.00059 0.00041 0.00234 0.00074 -0.00040 -0.00248 0.00269 0.00061 0.00030 0.00183 0.00031 0.00183 -0.00142 -0.00029 -0.00142 -0.00029 0.00161 0.00143 0.00130 0.00161 0.00143 0.00130 -0.00099 0.00117 -0.00262 -0.00045 0.00076 0.00176 -0.00136 -0.00036 -0.00025 -0.00045 -0.00138 -0.00157 0.00162 0.00182 0.00059 0.00078 -0.00198 -0.00114 0.00223 -0.00099 0.00304 -0.00270 -0.00019 -0.00059 -0.00052 0.00104 -0.00008 0.00061 0.00020 -0.00029 0.00034 0.00000 0.00038 -0.00008 -0.00236 -0.00091 0.00096 -0.00005 0.00020 -0.00006 -0.00014 0.00147 -0.00156 0.00009 0.00050 0.00031 -0.00080 0.00021 -0.00004 -0.00016 0.00090 0.00029 -0.00119 0.00023 0.00037 -0.00060 0.00009 -0.00038 -0.00029 -0.00017 0.00074 0.00006 0.00452 0.00374 0.00075 -0.00150 0.00250 0.00024 0.00137 0.00211 0.00088 0.00162 -0.00152 -0.00074 -0.00101 -0.00023 0.00246 0.00205 0.00167 0.00195 0.00154 0.00116 -0.00245 -0.00011 -0.00324 -0.00090 0.00134 0.00192 -0.00095 -0.00037 -0.00007 -0.00038 -0.00085 -0.00116 0.00129 0.00160 0.00069 0.00100 3.43477 2.59274 1.93925 2.42200 2.50446 2.74993 2.70497 2.65682 2.85592 2.71116 2.68389 2.68379 2.06806 2.63104 2.06367 2.08799 2.08273 2.08821 1.86849 2.12802 2.09857 2.05660 2.07016 2.07740 2.13563 2.05033 2.15367 2.07918 2.09872 2.05966 2.12480 2.11071 2.08577 2.08670 2.05381 2.08542 2.14396 2.07042 2.08506 2.12771 1.93511 1.94149 1.93481 1.89886 1.85262 1.89828 3.14079 -0.00113 -3.14048 0.00154 0.00114 -3.14003 3.14139 0.00011 -0.00106 3.14085 -0.00017 3.14094 -3.14088 0.00024 1.01931 3.13483 -1.03377 -2.12318 -0.00765 2.10693 0.00052 -3.14152 -3.14140 -0.00025 -3.14159 -0.00024 0.00044 -3.14140 -3.14112 0.00038 0.00096 -3.14073 3.14099 -0.00050 -0.00034 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001278 0.000199 0.008898 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.298496e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 12 12 12 11 7 18 5 5 8 7 9 12 8 10 11 13 11 14 15 16 17 1.8186 1.3726 1.025 1.2822 1.3237 1.4566 1.4315 1.4062 1.5116 1.4341 1.4203 1.4199 1.0943 1.3924 1.0919 1.1049 1.1019 1.1051 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0013|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 3 3 4 7 7 9 2 2 6 5 5 7 6 6 11 8 8 11 1 1 9 6 6 6 15 15 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 4 8 8 9 12 12 6 8 8 7 10 10 11 13 13 11 14 14 9 10 10 15 16 17 16 17 17 107.1915 121.9786 120.184 117.8373 118.5996 119.0298 122.3706 117.3911 123.4858 119.1231 120.2192 117.9923 121.7882 120.9228 119.5085 119.5687 117.6229 119.4695 122.9076 118.6129 119.444 121.9431 110.8689 111.2611 110.8735 108.8062 106.1048 108.7596 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D32 D33 D34 D35 18 18 3 3 4 4 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 6 6 5 5 7 7 6 6 13 13 8 8 14 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 8 7 10 7 10 2 8 2 8 11 13 11 13 15 16 17 15 16 17 5 10 5 10 11 14 11 14 1 10 1 10 1 9 1 179.6951 -0.279 -179.9793 0.1743 -0.0778 -179.9242 179.9101 -0.1147 -0.1107 179.8645 0.077 180.0051 -179.9014 0.0266 58.2609 179.4953 -59.3265 -121.7607 -0.5264 120.6518 0.1705 -179.9891 -179.8031 0.0373 -180.0764 -0.1239 0.0798 -179.9677 -179.9684 0.0438 0.1036 -179.8842 179.8916 -0.1207 -0.0592 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53279999999995 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-0.07892 -0.15975 -0.34836 -0.08947 0.09988 -0.07987 0.21369 -0.45625 -0.38535 0.19521 -0.31439 0.11839 0.45532 -0.79379 0.07585 -0.03862 0.09001 -0.60937 -0.07702 -0.25221 0.31951 1.46470 -0.33537 -1.94076 1.41666 0.25768 0.05004 -1.32253 -0.13968 -0.52104 0.59855 -0.29715 -0.75612 0.03025 -0.35422 -0.01596 -0.14869 -0.24011 0.59670 0.22380 -0.00360 0.01003 0.01031 -0.01491 -0.01400 0.01476 0.04122 -0.03198 0.03586 -0.02273 0.03494 -0.00017 0.00841 0.00402 0.00239 -0.00281 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 17 H 1S 2S 18 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 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|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97446 1.00974 1.08971 0.92369 1.79462 1.79173 1.80248 0.22740 0.22760 0.22749 0.82666 0.79020 0.91858 0.75669 0.69731 0.95876 1.13220 0.85953 0.94440 0.87827 1.08759 1.17727 1.22959 0.22774 0.38237 0.46201 1.13268 0.85887 0.98695 0.92349 1.33736 0.93650 1.04402 0.41513 0.19227 0.35690 1.13260 0.85897 0.97615 0.93026 1.18087 1.09004 1.07445 0.34474 0.26994 0.38435 1.15951 0.83052 0.89553 0.58328 1.02092 0.96450 0.98949 0.17802 0.04080 0.30429 1.17432 0.81395 0.75976 0.34343 0.90870 0.93128 0.78003 -0.27512 -0.11431 0.21236 1.17433 0.81383 0.77399 0.30329 0.91378 0.85088 0.81662 0.06347 0.10117 0.18526 1.17417 0.81395 0.76195 0.28092 0.80393 0.95518 0.89726 -0.04918 -0.15242 0.23708 1.17437 0.81394 0.75579 0.53791 0.95857 0.91031 0.75815 0.21130 0.07016 0.21219 1.17430 0.81401 0.75000 0.55157 0.90921 0.96298 0.77187 0.03049 0.17567 0.19858 1.17432 0.81399 0.74890 0.61062 0.89670 0.87264 0.84592 -0.03079 -0.04103 0.25575 1.17413 0.81431 0.72506 0.72025 0.93368 0.88149 0.94340 0.21070 0.14090 0.23509 0.51460 0.21209 0.50550 0.18661 0.50944 0.24482 0.51419 0.26250 0.50922 0.23865 0.47080 0.15092 -3.3772 -1.8851 0.7553 3.9408 -82.5102 -77.7884 -75.0073 1.2724 1.7446 -1.5083 -4.0750 0.6469 3.4280 1.2724 1.7446 -1.5083 19.6447 -39.7081 -0.5901 10.2936 -37.3588 2.9709 27.9066 -14.2607 2.4883 -3.3837 -1813.2371 -1315.2119 -80.6730 100.4891 5.0418 114.2400 -3.6639 -0.7489 0.8524 -520.0883 -301.8609 -228.0370 -5.9888 6.1750 39.7057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.011202 0.000000 5.346923 4.208293 0.000000 6.428837 2.545140 2.279011 0.000000 5.244512 2.926800 1.282191 1.323693 0.000000 4.115483 2.396099 4.845903 4.228001 3.807678 0.000000 4.639663 1.372624 3.671652 2.797397 2.506253 1.431511 0.000000 4.092743 2.472449 2.375674 2.382152 1.456626 2.470681 1.434129 0.000000 2.792271 3.675007 5.019749 5.024093 4.259240 1.406243 2.440078 2.802693 0.000000 2.781371 3.764778 2.771743 3.659774 2.465972 2.879337 2.493980 1.420292 2.459066 0.000000 1.818648 4.193469 4.162562 4.787845 3.729640 2.458804 2.821406 2.406241 1.419880 1.392436 0.000000 5.342587 2.798404 6.187852 5.165633 5.042711 1.511561 2.536550 3.850280 2.557034 4.390759 3.859756 0.000000 2.903302 4.558032 6.085933 6.099069 5.353195 2.165830 3.435082 3.896762 1.094265 3.438402 2.178738 2.773536 0.000000 2.955883 4.644570 2.427363 3.978687 2.662358 3.970948 3.473778 2.176059 3.462853 1.091867 2.187013 5.482200 4.356714 0.000000 6.028752 2.754113 6.422285 5.182246 5.231949 2.166928 2.834096 4.189784 3.291320 4.890063 4.502683 1.104918 3.553733 5.958371 0.000000 5.275531 3.888571 7.013396 6.188537 5.941360 2.169575 3.461521 4.639359 2.668903 4.909212 4.085389 1.101933 2.425458 5.986849 1.794462 0.000000 6.020865 2.769946 6.426203 5.191506 5.237477 2.167108 2.841485 4.193596 3.285320 4.888540 4.497657 1.105079 3.543743 5.956452 1.766197 1.794070 0.000000 6.421563 1.025027 3.621620 1.636148 2.374229 3.242213 1.940744 2.476359 4.380220 3.890440 4.622619 3.815942 5.353275 4.587666 3.738058 4.898999 3.750608 0.000000 1.0518926 0.6223012 0.3919442 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3606 LenP2D= 12571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.41D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.63541869673 -1009.43088368267 0.204535014062 -1009.77790796356 -0.347024280898 -1009.83729097243 -0.059383008865 -1009.92275756895 -0.085466596521 -1009.92657304247 -0.003815473518 -1009.97343322559 -0.046860183123 -1009.97600616116 -0.002572935573 -1009.97645893744 -0.000452776271 -1009.97649249888 -0.000033561446 -1009.97649607633 -0.000003577444 -1009.97646247014 0.000033606182 -1009.97646181339 0.000000656752 -1009.97646257578 -0.000000762387 -1009.97646256981 0.000000005966 -1009.97646266928 -0.000000099466 -1009.97646267116 -0.000000001884 -1009.97646267121 -0.000000000047 -1009.97646267124 -0.000000000029 -1009.97646267123 0.000000000013 -1009.97646267 20 1.007307188563e+03 -3.929444053279e+03 1.137231742859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32870247e+00 -7.41656848e-01 2.97166178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.028244315 0.033073952 0.000049521 -0.033352117 -0.036742341 -0.001192304 0.012081435 0.045596685 -0.001987139 0.047269030 -0.047772163 0.005522839 -0.022362075 0.020586902 0.000458802 -0.021362642 -0.009800700 -0.003230360 0.015096851 -0.010364668 0.001745603 -0.017220697 0.012202845 0.000802921 -0.004155908 -0.003041349 -0.000879453 -0.009005950 0.020871651 0.000441651 0.028502808 -0.015981851 -0.000230870 -0.001482605 -0.005594087 0.000180476 -0.004057157 -0.001952991 0.000313845 0.005738886 0.001656164 -0.000003851 0.004168088 -0.006494437 0.002152838 -0.004783183 0.001867605 -0.000011340 0.003873384 -0.006461444 -0.002218753 0.029296166 0.008350229 -0.001914425 0.047772163 0.017314322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1010.00210938921 -1010.00220697436 -0.000097585148 -1010.00212888761 0.000078086741 -1010.00220904188 -0.000080154266 -1010.00221638203 -0.000007340155 -1010.00219371044 0.000022671595 -1010.00219334044 0.000000370000 -1010.00219379474 -0.000000454298 -1010.00219380669 -0.000000011950 -1010.00219391512 -0.000000108435 -1010.00219393186 -0.000000016736 -1010.00219393225 -0.000000000389 -1010.00219393230 -0.000000000054 -1010.00219393230 0.000000000000 -1010.00219393 14 1.006309734885e+03 -3.894838136452e+03 1.120562872784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.723981 -18.823868 -18.823743 -18.819007 -14.233865 -10.019270 -9.998984 -9.995105 -9.959883 -9.956176 -9.954797 -9.915073 -9.202915 -7.028919 -7.014812 -7.014475 -1.129836 -1.011160 -0.970248 -0.846171 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-0.00042 0.16218 -0.08929 -0.11547 0.08506 -0.04291 0.04981 0.33393 0.27520 -0.36158 0.75325 0.63415 -0.02235 0.16590 -0.13444 0.07968 0.50355 -0.10556 -0.15809 -0.06251 0.20714 -0.05261 -0.37345 0.58672 -0.00003 -0.00073 -0.00252 -0.00239 -0.00591 -0.00272 -0.00940 -0.00089 -0.00385 0.00854 0.00636 0.00802 -0.00363 -0.02790 0.02149 -0.00050 0.00001 -0.00002 0.00002 0.00073 0.00006 -0.00078 0.00025 -0.00010 0.00125 0.00014 0.00012 0.00141 0.00031 -0.00010 0.00000 -0.00017 -0.00111 -0.00308 0.00478 0.00256 0.00150 -0.00684 -0.02829 0.00880 0.01608 0.11340 0.01016 0.03189 -0.07468 0.06332 0.00157 0.04948 -0.03898 0.00005 0.00591 -0.04556 0.01949 0.00025 -0.03311 0.00033 0.04744 -0.00026 0.00115 0.00028 -0.01841 0.00009 0.06021 -0.00052 -0.00029 -0.00052 -0.00137 -0.01466 -0.04133 -0.67206 0.00517 0.17719 0.20704 -0.22204 -0.27989 -0.65945 0.43883 0.01669 -0.70650 0.10575 -1.32670 -0.00023 0.43098 -0.03394 0.17233 0.00043 0.07689 0.54309 -0.00431 -0.29995 0.00095 0.00666 0.11420 -0.46281 -0.03520 -0.01947 0.01337 0.54560 -0.00201 -0.38734 0.00634 -0.12062 -0.13857 0.00145 -0.00113 -0.11730 0.24094 -0.07354 0.49376 0.24268 -0.00253 0.17483 -0.02062 -0.93797 -0.56004 0.00967 -0.01333 -0.51870 -0.29627 0.26606 -0.25872 0.96447 0.10988 0.02712 -0.74319 0.47393 -3.03394 0.36515 0.07326 -1.88326 1.28909 -1.05270 0.17504 -0.03963 -1.16519 -0.20834 0.10956 -0.20308 0.13519 -0.03418 0.00008 -0.00220 0.02561 -0.02358 -0.02503 0.02067 0.04864 -0.03350 0.05787 -0.00748 -0.03823 -0.00027 -0.01831 -0.02438 0.03779 -0.00460 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 17 H 1S 2S 18 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 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|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97474 1.01015 1.09059 0.92918 1.79367 1.79106 1.80262 0.22790 0.22811 0.22778 0.80912 0.77583 0.91677 0.78123 0.73204 0.97615 1.13231 0.85940 0.95022 0.89998 1.06738 1.14102 1.24548 0.22186 0.36247 0.49562 1.13277 0.85880 0.99348 0.93302 1.32275 0.91865 1.04372 0.41400 0.20076 0.36109 1.13272 0.85892 0.98065 0.94884 1.16326 1.03576 1.09999 0.37297 0.25879 0.41649 1.15965 0.83049 0.89123 0.65201 0.99695 0.94101 0.97276 0.17802 0.03854 0.31211 1.17439 0.81399 0.75927 0.37730 0.89110 0.92154 0.77277 -0.24320 -0.11275 0.21901 1.17442 0.81387 0.77299 0.35760 0.90556 0.83798 0.79336 0.07450 0.08427 0.18635 1.17428 0.81402 0.75856 0.33466 0.77752 0.93215 0.89509 -0.06512 -0.18039 0.24926 1.17441 0.81398 0.75582 0.55526 0.95727 0.89765 0.75246 0.21319 0.04796 0.21743 1.17433 0.81404 0.75124 0.56617 0.90542 0.95376 0.77214 0.05165 0.16468 0.20392 1.17445 0.81400 0.74510 0.65159 0.87001 0.84034 0.83933 -0.05694 -0.05473 0.25280 1.17417 0.81433 0.72373 0.73084 0.93232 0.86764 0.93895 0.21244 0.13757 0.23379 0.51046 0.21856 0.50168 0.18780 0.50463 0.24389 0.51053 0.26908 0.50460 0.24429 0.44360 0.18134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.034805 -0.375732 -0.179030 -0.268382 0.027243 0.426584 -0.000897 0.309969 -0.385422 -0.357343 -0.075944 -0.765776 0.270980 0.310523 0.251477 0.220389 0.251105 0.375060 0.00000 -1.23442013e+00 -7.95037502e-01 -1.50072425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1376 -2.0208 -0.0381 3.7322 -83.4090 -77.7061 -76.2522 2.3572 -0.2223 0.0390 -4.2866 1.4163 2.8703 2.3572 -0.2223 0.0390 22.4076 -45.1957 -3.2863 13.6606 -40.8742 -1.9864 28.3607 -14.6996 -1.4214 -0.2002 -1886.8770 -1384.8181 -82.7425 116.8442 -17.3627 134.3346 10.1464 -14.9591 10.0981 -544.0394 -316.7090 -243.7086 2.6053 -5.4944 45.0773 0 -1010.0021939 7.23E-9 3.756E-4 -3.1869619,1.052992,2.1339699,1.7525175,-0.1652406,0.0290294 C01 [X(C7H6Cl1N1O3)] -1.2344201 -0.7950375 -0.0150072 @ 0.000346855 -0.000373440 -0.000018999 -0.000454366 -0.000076976 -0.000182670 -0.000005528 -0.000257495 -0.000075022 0.000954219 -0.000870892 -0.000062984 -0.001384810 0.001056595 0.000243677 -0.000090274 0.000124923 0.000066979 -0.000185334 -0.000498568 -0.000035775 0.000566713 0.000532008 -0.000248179 0.000246244 -0.000281690 -0.000047423 0.000005075 -0.000618544 0.000129306 -0.000260573 0.000637959 -0.000010844 0.000171541 0.000032875 0.000022216 -0.000068020 -0.000029975 0.000033667 -0.000006137 0.000143029 -0.000004099 -0.000015708 0.000048529 0.000018248 -0.000123329 0.000057029 0.000002242 0.000020499 0.000079214 0.000008303 0.000282932 0.000295419 0.000161357 181.53279999999995 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000074478 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23558.inp" -scrdir="/scratch/" chk=000074478-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 000074478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 3 0 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 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| 0.001398 0.000373 0.015070 0.004689 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.692790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.9633766824 140 324 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.011201 0.000000 5.346923 4.208293 0.000000 6.428837 2.545139 2.279011 0.000000 5.244512 2.926799 1.282191 1.323693 0.000000 4.115482 2.396099 4.845902 4.228000 3.807678 0.000000 4.639663 1.372623 3.671651 2.797396 2.506253 1.431511 0.000000 4.092743 2.472449 2.375674 2.382152 1.456627 2.470680 1.434129 0.000000 2.792270 3.675007 5.019749 5.024093 4.259241 1.406244 2.440079 2.802693 0.000000 2.781370 3.764778 2.771743 3.659774 2.465972 2.879337 2.493980 1.420291 2.459065 0.000000 1.818647 4.193469 4.162562 4.787844 3.729640 2.458804 2.821407 2.406241 1.419880 1.392436 0.000000 5.342587 2.798404 6.187852 5.165633 5.042711 1.511561 2.536551 3.850280 2.557034 4.390759 3.859756 0.000000 2.903302 4.558032 6.085933 6.099068 5.353195 2.165829 3.435083 3.896761 1.094265 3.438402 2.178738 2.773535 0.000000 2.955884 4.644570 2.427363 3.978686 2.662358 3.970948 3.473778 2.176059 3.462854 1.091868 2.187013 5.482201 4.356714 0.000000 6.028752 2.754113 6.422285 5.182246 5.231949 2.166928 2.834096 4.189785 3.291320 4.890063 4.502683 1.104917 3.553733 5.958371 0.000000 5.275531 3.888571 7.013396 6.188536 5.941360 2.169575 3.461521 4.639358 2.668902 4.909212 4.085388 1.101932 2.425457 5.986849 1.794462 0.000000 6.020865 2.769946 6.426203 5.191505 5.237477 2.167109 2.841485 4.193595 3.285321 4.888539 4.497657 1.105080 3.543743 5.956452 1.766197 1.794070 0.000000 6.421563 1.025027 3.621620 1.636148 2.374229 3.242213 1.940743 2.476360 4.380220 3.890440 4.622619 3.815941 5.353275 4.587666 3.738058 4.898998 3.750608 0.000000 C7H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,9,10,6,11,8,7,1,5,2,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:18ClOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s2s6;s5s7;s6;s8;s1s9s10;s6;s9;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 1.0518928 0.6223012 0.3919442 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= 3916 NPrTT= 19970 LenC2= 3606 LenP2D= 12571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.41D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1009.65880821559 -1009.71998903981 -0.061180824220 -1009.64957768368 0.070411356133 -1008.99512594736 0.654451736322 -1009.96956564605 -0.974439698690 -1009.94997476578 0.019590880270 -1009.98591174820 -0.035936982427 -1010.00099694335 -0.015085195149 -1010.00200914623 -0.001012202873 -1010.00218486849 -0.000175722264 -1010.00218986889 -0.000005000397 -1010.00219076157 -0.000000892680 -1010.00223067102 -0.000039909454 -1010.00223064437 0.000000026653 -1010.00223031148 0.000000332889 -1010.00223073160 -0.000000420119 -1010.00223086543 -0.000000133837 -1010.00223086726 -0.000000001822 -1010.00223086743 -0.000000000170 -1010.00223086747 -0.000000000048 -1010.00223086746 0.000000000016 -1010.00223087 21 1.006309579847e+03 -3.894837843785e+03 1.120562656389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 6.32D+02 1.81D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 2.71D+02 3.82D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 1.47D+00 2.07D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 1.68D-03 6.47D-03. 48 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 4.43D-07 8.11D-05. 12 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 8.76D-11 1.81D-06. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 2.25D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.136 -1.068 137.446 0.003 0.001 43.831 336.656 12.015 354.313 -0.009 -0.112 64.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.500S Tue Jun 6 16:08:50 2017 -100.72399 -18.82387 -18.82374 -18.81902 -14.23387 -10.01928 -9.99899 -9.99510 -9.95988 -9.95618 -9.95480 -9.91507 -9.20293 -7.02893 -7.01482 -7.01449 -1.12984 -1.01117 -0.97025 -0.84618 -0.80111 -0.77095 -0.71499 -0.66642 -0.65877 -0.58519 -0.56396 -0.51908 -0.50634 -0.49128 -0.49035 -0.45684 -0.44272 -0.41427 -0.41296 -0.38798 -0.37705 -0.37030 -0.35912 -0.35568 -0.33982 -0.29717 -0.28977 -0.28847 -0.27897 -0.26956 -0.26492 -0.22982 -0.15834 -0.07004 -0.06245 -0.03845 0.03687 0.05450 0.06379 0.09115 0.10101 0.12228 0.13239 0.14612 0.15358 0.15824 0.16762 0.17486 0.20069 0.22099 0.22880 0.23256 0.24489 0.25373 0.26462 0.30543 0.30813 0.31929 0.32843 0.32897 0.35366 0.35606 0.35950 0.36831 0.38017 0.40566 0.41017 0.45073 0.47735 0.47979 0.48965 0.50811 0.51284 0.52374 0.54378 0.57723 0.59455 0.61303 0.64564 0.64791 0.67646 0.67906 0.69781 0.71016 0.71979 0.73851 0.76720 0.82485 0.86676 0.87125 0.89879 0.93339 0.96329 0.97610 1.01327 1.01754 1.05064 1.06934 1.08951 1.12434 1.15711 1.24276 1.29356 1.34845 1.37569 1.51584 1.67988 1.76213 5.85586 5.88939 5.89056 8.79440 22.21725 22.48605 22.54786 22.60557 22.61411 22.64604 22.73679 31.32421 41.42416 41.50198 41.53355 217.69721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N C C C C C C C H H H H H H -0.034814 -0.375712 -0.179028 -0.268377 0.027231 0.426715 -0.001000 0.309971 -0.385512 -0.357274 -0.075952 -0.765715 0.271007 0.310466 0.251458 0.220373 0.251086 0.375078 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 -0.034814 -0.000634 -0.179028 -0.268377 0.027231 0.426715 -0.001000 0.309971 -0.114506 -0.046809 -0.075952 -0.042798 0.00000 -7.83562966e-01 1.24189652e+00 4.11214411e-03 1.50136151e+02 -1.06833813e+00 1.37446207e+02 2.85904840e-03 1.08570999e-03 4.38311665e+01 -5.7409 0.0004 0.0006 0.0008 6.3729 13.0224 75.1937 102.6067 126.8881 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 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 75.1857 102.6058 126.8839 139.9108 176.5023 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