Gaussian 09 GINC-KIMIK2029 CBGUSER 000149489 EM64L-G09RevD.01 30-Jul-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 213.57949999999988 0 1 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32261.inp" -scrdir="/scratch/" chk=000149489.chk nprocshared=4 mem=7GB #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 000149489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 13 14 14 15 8 12 6 11 16 11 12 11 22 23 7 8 9 10 12 13 17 14 18 15 19 15 20 21 1.7233 1.2285 1.3734 1.3747 1.0142 1.308 1.3876 1.3706 1.0142 1.0142 1.4705 1.3448 1.3948 1.3946 1.5067 1.3948 1.0873 1.3948 1.0873 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 11 11 11 11 22 3 3 7 6 6 9 1 1 6 7 7 13 7 7 14 3 3 4 2 2 4 9 9 15 10 10 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 16 16 12 22 23 23 7 8 8 9 10 10 6 12 12 13 17 17 14 18 18 4 5 5 4 8 8 15 19 19 15 20 20 14 21 21 120.6516 118.1283 121.22 119.8747 121.452 121.171 117.377 116.7086 119.9691 123.3213 120.0409 119.9407 120.0184 124.4366 117.0149 118.5469 119.9918 120.8708 119.1374 119.9898 120.8862 119.124 123.286 113.8448 122.8691 122.3786 119.9502 117.6712 120.0021 120.0141 119.9838 120.0082 120.0055 119.9863 119.9897 120.0084 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 16 16 6 6 16 16 12 12 11 11 22 22 23 23 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 1 1 6 6 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 11 11 11 11 11 11 12 12 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 7 8 4 5 4 5 3 5 2 8 3 4 3 4 9 10 9 10 1 12 1 12 13 17 13 17 14 18 14 18 2 4 2 4 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 21 -179.9028 -0.2596 0.1919 179.8351 0.1044 -179.8608 -179.9933 0.0416 0.0611 -179.9769 179.8762 -0.0708 -0.052 179.9827 179.9943 0.029 -90.3685 89.5405 90.0014 -90.0896 -179.2785 0.241 0.3401 179.8596 179.8951 -0.057 -0.0138 -179.9659 -179.8999 0.0606 0.0091 179.9696 -0.4738 179.4745 179.971 -0.0807 0.0094 -179.986 179.9624 -0.033 0.0001 179.9917 -179.9612 0.0305 -0.0003 -179.9973 179.9951 -0.0019 -0.0045 179.9925 -179.9961 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5565 LenP2D= 18810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00710 0.00988 0.01381 0.01905 0.01978 0.02090 0.02128 0.02150 0.02156 0.02161 0.02168 0.02180 0.02223 0.02283 0.02327 0.02438 0.02708 0.03294 0.06114 0.11865 0.15863 0.15874 0.15985 0.15996 0.15999 0.16030 0.16129 0.16288 0.21936 0.22056 0.22478 0.23454 0.23570 0.24612 0.24955 0.25359 0.26042 0.29248 0.31981 0.34747 0.34994 0.35224 0.35263 0.35277 0.35555 0.35974 0.37933 0.42280 0.42725 0.45065 0.45173 0.45382 0.46267 0.46556 0.46683 0.47362 0.48516 0.49295 0.53042 0.58833 0.63676 0.72956 RFO step: Lambda=-1.78762415D-07. 1 2 3 0.00090987 0.00000276 0.00000000 0.00001187 0.00001164 0.00001164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41725 2.38243 2.67101 2.64061 1.93166 2.50460 2.68622 2.61040 1.92019 1.92266 2.81235 2.61065 2.68266 2.68825 2.82584 2.66556 2.06655 2.66777 2.07278 2.67356 2.06953 2.67135 2.06983 2.06990 2.10554 2.05066 2.12167 2.11133 2.16057 2.02713 2.09159 2.00187 2.03945 2.24178 2.11803 2.08678 2.07781 2.10991 2.03067 2.14213 2.09901 2.08765 2.09651 2.10349 2.09212 2.08644 2.15552 2.04262 2.08501 2.12578 2.14641 2.01094 2.10176 2.08678 2.09464 2.09555 2.09050 2.09705 2.08875 2.09720 2.09723 -3.10909 0.02002 0.14136 -3.01271 -0.02703 3.12388 3.00122 -0.13106 -0.01056 3.12150 -3.10449 0.04856 -0.11956 3.03096 3.11720 -0.01546 -2.31679 0.78855 0.83902 -2.33883 -3.08581 0.02140 0.04131 -3.13467 3.10581 -0.02877 0.00030 -3.13428 -3.10989 0.08308 -0.00372 -3.09394 -0.07638 3.05360 3.09814 -0.05506 0.00140 -3.13896 3.13594 -0.00441 0.00545 -3.12216 3.09583 -0.03178 0.00030 3.13642 3.14065 -0.00642 -0.00371 -3.13983 3.12385 -0.01227 0.00002 0.00011 -0.00003 -0.00007 0.00002 -0.00001 0.00004 0.00003 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00013 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00013 0.00013 -0.00010 0.00003 -0.00023 -0.00015 0.00013 0.00016 0.00006 -0.00026 -0.00007 -0.00003 0.00019 0.00081 -0.00001 -0.00001 -0.00015 0.00003 -0.00008 0.00000 0.00004 0.00000 -0.00004 0.00013 0.00005 0.00000 0.00015 -0.00019 -0.00035 -0.00020 0.00003 -0.00018 0.00015 0.00006 0.00020 -0.00025 0.00024 -0.00033 0.00007 0.00010 -0.00007 -0.00003 0.00015 -0.00006 -0.00011 0.00007 -0.00019 0.00012 0.00012 0.00010 -0.00023 0.00009 -0.00019 0.00011 0.00002 -0.00008 0.00006 -0.00012 0.00006 0.00006 0.00005 0.00027 -0.00148 -0.00126 0.00041 0.00089 0.00200 0.00249 -0.00056 -0.00106 -0.00047 0.00004 -0.00581 -0.00535 0.00039 0.00086 -0.00060 -0.00054 -0.00085 -0.00078 0.00013 -0.00078 0.00038 -0.00053 -0.00017 0.00036 -0.00024 0.00029 0.00006 0.00064 0.00012 0.00071 0.00030 -0.00021 0.00116 0.00065 0.00015 0.00033 -0.00038 -0.00020 0.00008 -0.00013 -0.00050 -0.00071 0.00006 0.00006 -0.00012 -0.00013 -0.00018 -0.00018 0.00003 0.00003 0.00009 -0.00006 -0.00009 -0.00006 -0.00001 0.00012 0.00012 0.00005 -0.00004 -0.00001 0.00012 0.00002 0.00002 -0.00002 -0.00028 0.00002 0.00003 0.00004 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00007 -0.00006 0.00011 -0.00027 0.00004 0.00012 0.00006 -0.00018 -0.00008 -0.00001 0.00009 -0.00011 0.00007 0.00004 -0.00005 -0.00001 0.00006 -0.00005 0.00004 0.00003 0.00002 0.00013 -0.00016 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00010 -0.00007 -0.00079 -0.00075 0.00015 0.00067 0.00086 0.00138 0.00025 -0.00028 -0.00051 -0.00065 -0.00137 -0.00088 0.00012 0.00061 0.00066 0.00061 0.00062 0.00057 -0.00031 -0.00039 -0.00027 -0.00035 0.00005 -0.00014 0.00011 -0.00008 0.00017 -0.00021 0.00012 -0.00027 0.00051 0.00066 0.00060 0.00074 -0.00025 0.00001 -0.00006 0.00020 -0.00020 -0.00026 0.00018 0.00012 0.00017 0.00024 -0.00009 -0.00002 0.00006 -0.00002 0.00012 0.00005 0.00012 0.00007 0.00005 -0.00016 0.00002 -0.00011 -0.00003 0.00017 0.00012 0.00005 -0.00014 -0.00005 -0.00001 0.00017 0.00053 0.00001 0.00001 -0.00011 0.00005 -0.00005 0.00001 0.00006 0.00000 -0.00002 0.00008 0.00008 0.00006 0.00009 -0.00001 -0.00055 -0.00009 0.00015 -0.00011 -0.00003 -0.00003 0.00019 -0.00016 0.00013 -0.00026 0.00011 0.00006 -0.00008 0.00002 0.00010 -0.00002 -0.00008 0.00010 -0.00006 -0.00004 0.00011 0.00009 -0.00020 0.00007 -0.00018 0.00011 0.00002 -0.00006 0.00005 -0.00008 0.00007 0.00001 -0.00005 0.00020 -0.00227 -0.00202 0.00056 0.00156 0.00287 0.00387 -0.00031 -0.00134 -0.00098 -0.00062 -0.00719 -0.00623 0.00051 0.00147 0.00006 0.00007 -0.00023 -0.00022 -0.00018 -0.00117 0.00011 -0.00088 -0.00011 0.00022 -0.00013 0.00020 0.00023 0.00043 0.00024 0.00044 0.00081 0.00045 0.00175 0.00139 -0.00010 0.00034 -0.00044 0.00000 -0.00011 -0.00039 -0.00032 -0.00059 0.00023 0.00031 -0.00022 -0.00014 -0.00012 -0.00020 0.00015 0.00008 3.41736 2.38250 2.67106 2.64044 1.93168 2.50449 2.68619 2.61058 1.92032 1.92271 2.81220 2.61059 2.68265 2.68842 2.82637 2.66556 2.06656 2.66767 2.07283 2.67351 2.06953 2.67140 2.06984 2.06988 2.10561 2.05074 2.12173 2.11142 2.16056 2.02658 2.09150 2.00202 2.03934 2.24175 2.11801 2.08697 2.07765 2.11003 2.03041 2.14223 2.09906 2.08757 2.09653 2.10359 2.09210 2.08636 2.15561 2.04256 2.08497 2.12588 2.14650 2.01074 2.10183 2.08661 2.09475 2.09557 2.09043 2.09710 2.08867 2.09727 2.09724 -3.10914 0.02022 0.13909 -3.01473 -0.02647 3.12544 3.00408 -0.12719 -0.01087 3.12016 -3.10547 0.04794 -0.12674 3.02474 3.11772 -0.01399 -2.31673 0.78861 0.83879 -2.33905 -3.08599 0.02023 0.04142 -3.13555 3.10570 -0.02855 0.00017 -3.13408 -3.10967 0.08351 -0.00348 -3.09349 -0.07557 3.05405 3.09990 -0.05367 0.00129 -3.13861 3.13550 -0.00440 0.00534 -3.12255 3.09552 -0.03237 0.00053 3.13672 3.14043 -0.00656 -0.00383 -3.14002 3.12400 -0.01219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.004331 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.552069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 13 14 14 15 8 12 6 11 16 11 12 11 22 23 7 8 9 10 12 13 17 14 18 15 19 15 20 21 1.8083 1.2607 1.4134 1.3973 1.0222 1.3254 1.4215 1.3814 1.0161 1.0174 1.4882 1.3815 1.4196 1.4226 1.4954 1.4106 1.0936 1.4117 1.0969 1.4148 1.0951 1.4136 1.0953 1.0953 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 11 11 11 11 22 3 3 7 6 6 9 1 1 6 7 7 13 7 7 14 3 3 4 2 2 4 9 9 15 10 10 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 16 16 12 22 23 23 7 8 8 9 10 10 6 12 12 13 17 17 14 18 18 4 5 5 4 8 8 15 19 19 15 20 20 14 21 21 120.6384 117.4944 121.563 120.97 123.7915 116.1461 119.8392 114.6988 116.8521 128.4445 121.3545 119.564 119.0496 120.8887 116.3491 122.7349 120.2642 119.6134 120.1212 120.5212 119.8697 119.5442 123.5019 117.0335 119.4624 121.7982 122.9802 115.2182 120.4218 119.564 120.0142 120.0663 119.7766 120.1522 119.6763 120.1608 120.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 16 16 6 6 16 16 12 12 11 11 22 22 23 23 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 1 1 6 6 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 6 6 6 6 11 11 11 11 11 11 12 12 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 7 8 4 5 4 5 3 5 2 8 3 4 3 4 9 10 9 10 1 12 1 12 13 17 13 17 14 18 14 18 2 4 2 4 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 -178.1378 1.1473 8.0992 -172.6158 -1.5488 178.9852 171.957 -7.509 -0.605 178.8487 -177.8743 2.7823 -6.8501 173.6614 178.6026 -0.8859 -132.742 45.1804 48.0724 -134.0052 -176.8038 1.226 2.3669 -179.6033 177.9501 -1.6483 0.0172 -179.5811 -178.1838 4.7599 -0.2133 -177.2696 -4.3761 174.9586 177.5106 -3.1546 0.0801 -179.8489 179.6764 -0.2526 0.3124 -178.8867 177.3782 -1.821 0.0173 179.7035 179.946 -0.3678 -0.2127 -179.8989 178.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97474 1.00916 1.09547 0.91276 1.80099 1.78509 1.80220 0.22684 0.22816 0.22734 0.90838 0.70543 0.91657 0.86677 0.57960 0.94405 1.13247 0.85920 0.97455 0.83920 1.25309 1.14589 0.99794 0.36557 0.27029 0.35983 1.15903 0.83117 0.82809 0.69891 0.98982 0.99560 1.18200 0.08619 0.17521 0.46980 1.15960 0.83046 0.88016 0.68380 1.13752 0.91550 0.93752 0.28442 -0.15731 0.30924 1.15902 0.83141 0.81745 0.72539 0.99820 0.95066 1.22196 0.22102 0.15293 0.54761 1.17423 0.81386 0.75839 0.24903 0.93368 0.86396 0.82915 -0.11502 -0.09945 0.21687 1.17426 0.81385 0.75162 0.40431 0.90103 0.80447 0.93740 -0.11977 0.24306 -0.17051 1.17427 0.81390 0.73402 0.72386 0.91157 0.83476 0.87528 0.10087 0.00900 0.26950 1.17436 0.81398 0.75463 0.53203 0.93204 0.75892 0.93888 0.06159 0.23322 0.17361 1.17436 0.81397 0.75461 0.53181 0.93219 0.75904 0.93869 0.06245 0.23366 0.17229 1.17434 0.81440 0.78217 0.14443 0.85142 0.90274 0.81257 0.23185 -0.00659 0.16398 1.17442 0.81404 0.78863 0.22408 0.89307 0.87500 0.76884 0.17460 0.05237 0.17747 1.17438 0.81411 0.75701 0.50575 0.92760 0.75366 0.94389 0.01304 0.23475 0.09545 1.17438 0.81411 0.75701 0.50572 0.92747 0.75368 0.94397 0.01226 0.23467 0.09632 1.17439 0.81413 0.75736 0.52107 0.95094 0.75048 0.92052 0.14585 0.23610 -0.03388 0.49513 0.18423 0.51814 0.22457 0.51816 0.22452 0.51950 0.24086 0.51949 0.24092 0.51958 0.23922 0.49662 0.19475 0.48485 0.15985 -5.7810 8.5100 -0.0051 10.2878 -101.2453 -87.2466 -87.6728 19.5551 -0.0159 -0.0419 -9.1904 4.8083 4.3821 19.5551 -0.0159 -0.0419 -112.8099 116.2387 0.2359 21.6407 80.3856 0.0550 -17.1303 10.6693 -0.0258 0.0306 -3096.3876 -1063.1836 -308.5122 225.6942 -0.1150 183.0001 -0.3657 0.0721 -0.6041 -732.2132 -541.9599 -281.1587 -0.5607 -0.0674 -15.1763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038521 0.000000 4.074130 4.089086 0.000000 4.106391 2.344929 2.398689 0.000000 5.934968 4.682253 2.369684 2.337904 0.000000 2.782730 3.674485 1.413439 2.851557 3.677367 0.000000 3.258605 5.004671 2.443468 4.329687 4.807170 1.488229 0.000000 1.808328 2.424471 2.381243 2.463352 4.129937 1.381494 2.584567 0.000000 3.283732 5.539668 3.629056 5.280369 5.962973 2.535488 1.419603 3.226435 0.000000 4.438045 6.078825 2.944899 5.101839 5.084802 2.515481 1.422563 3.722740 2.449518 0.000000 4.554447 3.540362 1.397349 1.325378 1.381366 2.442019 3.751172 2.749833 4.861189 4.289770 0.000000 2.811865 1.260730 2.828685 1.421487 3.653852 2.525647 3.947039 1.495372 4.661807 4.960484 2.390865 0.000000 4.459920 6.922423 4.786501 6.633465 7.104381 3.825240 2.454247 4.598221 1.410552 2.821367 6.105305 6.053594 0.000000 5.366718 7.362022 4.296303 6.495423 6.390410 3.815784 2.460991 4.960969 2.828942 1.411725 5.665371 6.288434 2.445464 0.000000 5.380119 7.730082 5.061244 7.158191 7.293742 4.330063 2.842416 5.319904 2.451999 2.447634 6.448588 6.754650 1.414787 1.413616 0.000000 4.871810 5.104056 1.022191 3.314059 2.588912 2.092058 2.551240 3.294663 3.726937 2.676698 2.119615 3.845061 4.669509 3.889959 4.741526 0.000000 2.851736 5.090407 3.925935 5.162223 6.147921 2.753219 2.178399 3.037097 1.093569 3.441135 4.964636 4.376325 2.175714 3.922501 3.442474 4.205907 0.000000 4.876442 6.078800 2.749448 4.841360 4.562890 2.726391 2.186552 3.912237 3.445097 1.096866 3.938820 4.923064 3.917541 2.173286 3.437970 2.438187 4.350374 0.000000 4.923402 7.512027 5.718656 7.431873 8.017491 4.703936 3.443274 5.313967 2.171027 3.916508 6.989809 6.751047 1.095147 3.438879 2.179687 5.635133 2.499690 5.012651 0.000000 6.323809 8.216805 4.980436 7.210655 6.869969 4.688754 3.450737 5.861393 3.924152 2.174509 6.298035 7.118984 3.440094 1.095309 2.180247 4.465032 5.017720 2.496722 4.347082 0.000000 6.347803 8.799141 6.124794 8.251040 8.314731 5.425383 3.937751 6.398173 3.443732 3.440829 7.517626 7.842770 2.181422 2.180382 1.095343 5.742098 4.346313 4.342376 2.512935 2.514169 0.000000 6.536204 5.605076 2.615324 3.276206 1.016123 4.023464 4.903342 4.744562 6.095213 4.936890 2.121793 4.504641 7.095486 6.135317 7.118583 2.428601 6.421617 4.341350 8.042601 6.493554 8.079933 0.000000 6.466547 4.739174 3.275910 2.493289 1.017427 4.479661 5.715734 4.696196 6.839149 6.055642 2.044987 3.912301 8.033516 7.382749 8.276489 3.595684 6.933084 5.512925 8.921896 7.861777 9.308589 1.759677 0.000000 0.8349900 0.3901773 0.2790565 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5550 LenP2D= 18680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.21411354828 -1083.54802198253 0.666091565752 -1084.22605125175 -0.678029269222 -1084.48053521534 -0.254483963592 -1084.49151839848 -0.010983183140 -1084.50331266787 -0.011794269394 -1084.50494485314 -0.001632185266 -1084.50541313826 -0.000468285117 -1084.50554127622 -0.000128137960 -1084.50555988816 -0.000018611943 -1084.50556688847 -0.000007000310 -1084.50561091072 -0.000044022250 -1084.50561093290 -0.000000022179 -1084.50561110634 -0.000000173443 -1084.50561128304 -0.000000176694 -1084.50561131293 -0.000000029896 -1084.50561131419 -0.000000001254 -1084.50561131428 -0.000000000091 -1084.50561131429 -0.000000000013 -1084.50561131429 -0.000000000002 -1084.50561131 20 1.081270333785e+03 -4.622049356555e+03 1.419920191260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27441180e+00 3.34809244e+00 -2.00928904e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016149885 -0.028311793 0.000090952 0.032542128 -0.040581997 -0.000021546 -0.004730310 0.013352294 0.000276593 0.014986545 0.011347825 0.000028584 0.007580455 0.013240794 -0.000055655 -0.026031785 -0.005828761 -0.000249786 0.006732018 0.003112230 0.000113060 0.040125045 0.015162885 -0.000084814 -0.000077572 0.001264658 0.013994034 -0.000214673 0.001421555 -0.014091088 0.003629389 0.012402870 0.000035075 -0.028414811 0.003983083 0.000012620 -0.005706522 0.000196547 0.009442524 -0.005684729 0.000268581 -0.009537861 -0.012929493 0.000279911 -0.000020825 -0.004476037 0.004225615 0.000049594 0.004744448 -0.000968154 0.003828350 0.004765798 -0.000954795 -0.003816085 -0.002993282 -0.000187340 0.005612648 -0.002971255 -0.000156506 -0.005597376 -0.006570315 -0.000054594 -0.000008176 -0.000865862 0.002398163 0.000009274 0.002710704 -0.005613070 -0.000010098 0.040581997 0.011575784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.52155084607 -1084.52158795831 -0.000037112240 -1084.52158591348 0.000002044834 -1084.52158868980 -0.000002776319 -1084.52177600181 -0.000187312019 -1084.52177585561 0.000000146202 -1084.52177599152 -0.000000135910 -1084.52177626889 -0.000000277372 -1084.52177631567 -0.000000046771 -1084.52177631691 -0.000000001241 -1084.52177631697 -0.000000000067 -1084.52177631696 0.000000000012 -1084.52177632 12 1.080277008130e+03 -4.584342830553e+03 1.401621766218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703630 -18.721074 -14.079875 -14.044733 -13.992626 -10.041433 -9.995871 -9.991186 -9.968756 -9.949855 -9.935938 -9.931973 -9.930942 -9.930494 -9.929115 -9.182436 -7.008631 -6.994553 -6.993564 -0.959033 -0.925134 -0.868533 -0.822183 -0.804897 -0.788826 -0.726879 -0.700370 -0.685893 -0.617829 -0.609686 -0.570951 -0.563722 -0.543319 -0.516835 -0.484660 -0.480054 -0.473496 -0.439409 -0.433471 -0.415706 -0.404124 -0.397813 -0.389351 -0.355784 -0.345957 -0.340182 -0.332857 -0.329539 -0.321008 -0.283030 -0.271568 -0.255645 -0.249156 -0.224680 -0.221883 -0.204581 -0.189778 -0.089234 -0.063034 -0.046440 -0.037093 -0.019510 0.023695 0.053173 0.068270 0.076089 0.079070 0.089526 0.112033 0.119278 0.126625 0.138119 0.147735 0.161737 0.173999 0.178417 0.190584 0.197627 0.226647 0.227836 0.236015 0.247245 0.257558 0.264783 0.279262 0.291029 0.294534 0.305214 0.316011 0.326014 0.334980 0.339352 0.342393 0.347471 0.363057 0.367201 0.368998 0.374116 0.380077 0.398714 0.406668 0.408835 0.418289 0.432549 0.439696 0.452603 0.456678 0.471441 0.477173 0.509204 0.513349 0.524397 0.533285 0.543428 0.562671 0.598487 0.604737 0.612857 0.617982 0.640075 0.678483 0.683702 0.702609 0.705177 0.717717 0.730224 0.760145 0.805169 0.811046 0.812670 0.827151 0.857676 0.874303 0.896478 0.905254 0.909303 0.918661 0.925035 0.956762 0.993606 1.015995 1.023724 1.083195 1.089004 1.110516 1.134982 1.179068 1.193509 1.234443 1.290910 1.313366 1.397727 1.425413 1.470858 1.720017 5.890718 5.912408 5.945913 8.853058 22.252120 22.396324 22.439007 22.519442 22.529494 22.574430 22.635419 22.651518 22.702169 22.750702 31.413008 31.465123 31.526315 41.580771 217.762050 137.016867 29.117236 22.044448 22.046248 22.045053 15.959056 15.957074 15.955042 15.954564 15.954196 15.954684 15.955791 15.956124 15.954535 15.955815 21.398447 20.478838 20.497606 20.498615 1.899650 2.507198 1.946789 2.071124 1.695956 2.343309 1.955844 1.619255 1.943884 1.776715 1.798099 1.480239 1.603912 1.597012 1.341320 1.784227 1.317801 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0.10950 0.10180 -0.17196 -0.20238 -0.01922 -0.14060 -0.24166 -0.05822 0.11745 0.09522 0.03695 -0.10645 -0.19129 0.21318 0.07234 0.05641 0.11584 -0.19088 -0.09642 -0.27313 -0.69220 -0.62839 -0.11042 -0.85087 -0.48262 -1.14636 0.03076 0.73166 -0.02188 -0.96819 1.02599 0.20016 -0.76375 0.70780 -0.96860 -0.37609 -0.88063 0.10932 0.31845 0.29061 0.28196 -0.00400 -0.35355 -0.14180 -0.11081 0.14276 0.17019 -0.06807 0.43523 0.14362 -0.00187 0.58768 0.08410 -0.08926 0.00158 -0.01367 -0.00753 -0.05033 -0.04433 0.02194 -0.02244 -0.00790 0.00273 0.01379 -0.01938 -0.00507 -0.00417 -0.00456 -0.02773 -0.01050 -0.00271 -0.01373 -0.00999 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97493 1.00962 1.09437 0.92159 1.80095 1.78464 1.80162 0.22702 0.22870 0.22767 0.90517 0.69309 0.90581 0.88783 0.62122 0.94889 1.13255 0.85914 0.97828 0.85636 1.22149 1.13590 1.00920 0.35846 0.30406 0.35792 1.15910 0.83118 0.82350 0.73582 0.97505 0.98881 1.16978 0.12451 0.19747 0.45827 1.15968 0.83042 0.88211 0.71044 1.11978 0.90826 0.92815 0.28663 -0.07242 0.27763 1.15904 0.83140 0.81790 0.72927 0.99540 0.97609 1.18976 0.22895 0.19551 0.50270 1.17436 0.81390 0.76071 0.31439 0.92226 0.83193 0.81802 -0.12916 -0.13661 0.19281 1.17433 0.81392 0.75183 0.44097 0.88407 0.82876 0.89797 -0.12375 0.16565 -0.15130 1.17442 0.81387 0.73277 0.77702 0.89914 0.79172 0.86292 0.08196 0.01570 0.26178 1.17441 0.81400 0.75603 0.55560 0.92315 0.78612 0.89541 0.05756 0.21824 0.18580 1.17438 0.81402 0.75033 0.55997 0.92642 0.79635 0.88948 0.09832 0.25107 0.16100 1.17440 0.81445 0.78295 0.16302 0.84036 0.88681 0.81243 0.21759 0.00956 0.15800 1.17449 0.81408 0.78713 0.24662 0.88100 0.85191 0.76957 0.15461 0.07164 0.16975 1.17442 0.81414 0.75689 0.52433 0.92141 0.78802 0.89444 0.02658 0.20503 0.11520 1.17442 0.81414 0.75580 0.52549 0.91538 0.79129 0.89780 0.00891 0.21258 0.12680 1.17443 0.81416 0.75764 0.53490 0.94394 0.77999 0.87384 0.14526 0.18428 0.02157 0.49048 0.18288 0.51313 0.21536 0.51565 0.23221 0.51480 0.24843 0.51530 0.25076 0.51494 0.24752 0.49279 0.19334 0.48246 0.15809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C H H H H H H H H -0.000970 -0.213349 -0.463479 -0.030659 -0.626025 0.437389 0.317562 -0.411282 -0.366317 -0.421347 0.140446 0.079216 -0.220448 -0.222600 -0.230010 0.326641 0.271510 0.252141 0.236775 0.233936 0.237537 0.313875 0.359457 0.00000 -2.42937310e+00 3.17636101e+00 -9.31519090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1748 8.0735 -2.3677 10.4363 -101.2329 -86.7918 -90.3358 18.7869 -7.5469 -5.0348 -8.4461 5.9950 2.4510 18.7869 -7.5469 -5.0348 -130.1855 104.7046 -43.4416 14.0664 77.3681 -37.1822 -16.1138 16.5071 -37.1590 11.3052 -3239.2120 -1125.0901 -382.9337 232.7392 -136.5713 164.4395 167.1604 -42.7469 196.3726 -749.5623 -598.7934 -271.9382 33.8888 -67.9024 8.5015 0 -1084.5217763 9.967E-9 4.436E-5 -6.279438,4.4571513,1.8222867,13.9675688,-5.6109528,-3.7432812 C01 [X(C10H8Cl1N3O1)] -2.4293731 3.176361 -0.9315191 @ 0.000007037 -0.000022529 0.000001644 0.000078405 -0.000086195 0.000007506 0.000093709 -0.000025649 0.000102473 0.000022213 0.000047449 -0.000041788 -0.000004261 0.000056864 0.000097283 -0.000006896 0.000040599 -0.000009639 0.000076211 -0.000017288 0.000033616 -0.000171546 0.000067491 0.000012000 -0.000021718 -0.000019941 -0.000006309 -0.000075026 0.000027733 -0.000001243 -0.000074746 -0.000086650 -0.000041081 0.000045113 0.000003878 0.000001939 -0.000004997 0.000000326 -0.000029787 0.000029904 -0.000007810 -0.000019175 -0.000015670 0.000000443 0.000024371 -0.000008074 -0.000000654 -0.000076170 0.000010746 0.000012993 0.000006701 0.000001593 -0.000008756 -0.000016759 0.000009652 0.000013439 0.000015292 0.000003901 0.000017338 0.000004946 0.000002278 0.000011470 0.000002266 -0.000008954 0.000019188 -0.000063181 0.000011125 -0.000043737 -0.000004908 213.57949999999988 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149489 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57949999999988 0 1 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14390.inp" -scrdir="/scratch/" chk=000149489-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 000149489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000053 0.024519 0.008338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.454514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.9221815997 174 404 174 57 57 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038521 0.000000 4.074130 4.089086 0.000000 4.106392 2.344930 2.398689 0.000000 5.934969 4.682254 2.369683 2.337904 0.000000 2.782730 3.674486 1.413440 2.851558 3.677368 0.000000 3.258605 5.004671 2.443469 4.329687 4.807170 1.488228 0.000000 1.808330 2.424471 2.381243 2.463352 4.129937 1.381494 2.584567 0.000000 3.283732 5.539668 3.629056 5.280370 5.962973 2.535488 1.419603 3.226436 0.000000 4.438046 6.078825 2.944900 5.101839 5.084802 2.515481 1.422564 3.722740 2.449518 0.000000 4.554448 3.540363 1.397349 1.325378 1.381366 2.442019 3.751172 2.749832 4.861189 4.289770 0.000000 2.811865 1.260730 2.828686 1.421487 3.653853 2.525647 3.947039 1.495372 4.661808 4.960484 2.390865 0.000000 4.459920 6.922423 4.786502 6.633466 7.104381 3.825239 2.454247 4.598221 1.410552 2.821367 6.105305 6.053594 0.000000 5.366719 7.362023 4.296304 6.495424 6.390411 3.815784 2.460992 4.960970 2.828942 1.411725 5.665371 6.288434 2.445464 0.000000 5.380119 7.730082 5.061245 7.158192 7.293742 4.330063 2.842416 5.319904 2.451999 2.447635 6.448589 6.754651 1.414787 1.413616 0.000000 4.871811 5.104056 1.022191 3.314059 2.588912 2.092058 2.551241 3.294663 3.726938 2.676698 2.119615 3.845062 4.669510 3.889960 4.741527 0.000000 2.851736 5.090407 3.925935 5.162223 6.147921 2.753218 2.178398 3.037097 1.093568 3.441135 4.964636 4.376325 2.175714 3.922501 3.442474 4.205906 0.000000 4.876443 6.078801 2.749449 4.841360 4.562891 2.726391 2.186553 3.912237 3.445097 1.096866 3.938820 4.923065 3.917541 2.173286 3.437971 2.438187 4.350374 0.000000 4.923402 7.512027 5.718656 7.431874 8.017491 4.703936 3.443274 5.313967 2.171027 3.916508 6.989809 6.751047 1.095147 3.438879 2.179687 5.635134 2.499690 5.012651 0.000000 6.323810 8.216805 4.980437 7.210656 6.869970 4.688754 3.450738 5.861394 3.924152 2.174509 6.298035 7.118985 3.440094 1.095309 2.180247 4.465032 5.017721 2.496722 4.347082 0.000000 6.347804 8.799141 6.124794 8.251040 8.314731 5.425383 3.937751 6.398174 3.443732 3.440830 7.517626 7.842770 2.181422 2.180381 1.095343 5.742098 4.346313 4.342376 2.512935 2.514170 0.000000 6.536205 5.605076 2.615323 3.276205 1.016122 4.023464 4.903342 4.744562 6.095213 4.936890 2.121792 4.504640 7.095486 6.135318 7.118583 2.428601 6.421616 4.341350 8.042601 6.493555 8.079933 0.000000 6.466548 4.739175 3.275910 2.493289 1.017427 4.479661 5.715735 4.696195 6.839150 6.055642 2.044988 3.912301 8.033517 7.382750 8.276490 3.595684 6.933084 5.512925 8.921896 7.861777 9.308589 1.759677 0.000000 C10H8ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,9,10,7,8,6,12,11,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s1s6;s7;s7;s3s4s5;s2s4s8;s9;s10;s13s14;s3;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8349898 0.3901772 0.2790564 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= 6105 NPrTT= 31214 LenC2= 5550 LenP2D= 18680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.23642201328 -1083.51051749916 0.725904514120 -1084.23129111576 -0.720773616599 -1084.49939524562 -0.268104129864 -1084.50872716640 -0.009331920778 -1084.51860869181 -0.009881525410 -1084.52084805649 -0.002239364680 -1084.52141065076 -0.000562594264 -1084.52161736541 -0.000206714659 -1084.52164147327 -0.000024107851 -1084.52164864763 -0.000007174359 -1084.52174094816 -0.000092300539 -1084.52174059274 0.000000355426 -1084.52174116068 -0.000000567939 -1084.52174127542 -0.000000114747 -1084.52174131153 -0.000000036109 -1084.52174131231 -0.000000000778 -1084.52174131248 -0.000000000165 -1084.52174131254 -0.000000000060 -1084.52174131255 -0.000000000016 -1084.52174131 20 1.080277207139e+03 -4.584343169277e+03 1.401622039226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 4.44D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.17D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 8.05D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 6.50D-04 2.12D-03. 60 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 2.12D-07 3.74D-05. 14 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 2.09D-11 6.24D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 3.77D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.441 -6.272 160.457 -1.439 -11.148 73.946 364.937 -57.253 369.389 -6.512 -32.328 129.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.700S 2017-07-30T14:36:21.000+02:00 -100.70363 -18.72107 -14.07986 -14.04473 -13.99261 -10.04142 -9.99586 -9.99118 -9.96875 -9.94985 -9.93593 -9.93197 -9.93094 -9.93049 -9.92911 -9.18244 -7.00863 -6.99455 -6.99356 -0.95903 -0.92513 -0.86853 -0.82218 -0.80490 -0.78882 -0.72688 -0.70037 -0.68589 -0.61782 -0.60968 -0.57095 -0.56372 -0.54331 -0.51683 -0.48466 -0.48005 -0.47349 -0.43941 -0.43346 -0.41570 -0.40412 -0.39781 -0.38935 -0.35578 -0.34595 -0.34018 -0.33286 -0.32954 -0.32101 -0.28303 -0.27156 -0.25564 -0.24915 -0.22467 -0.22188 -0.20458 -0.18977 -0.08923 -0.06303 -0.04644 -0.03709 -0.01950 0.02370 0.05318 0.06827 0.07609 0.07908 0.08953 0.11205 0.11929 0.12664 0.13813 0.14775 0.16176 0.17404 0.17844 0.19063 0.19765 0.22670 0.22789 0.23606 0.24726 0.25761 0.26482 0.27931 0.29107 0.29456 0.30525 0.31605 0.32604 0.33499 0.33937 0.34242 0.34748 0.36307 0.36721 0.36903 0.37412 0.38010 0.39872 0.40667 0.40885 0.41830 0.43256 0.43971 0.45262 0.45670 0.47145 0.47721 0.50921 0.51336 0.52440 0.53329 0.54342 0.56266 0.59850 0.60472 0.61285 0.61799 0.64008 0.67847 0.68371 0.70261 0.70518 0.71769 0.73023 0.76016 0.80519 0.81106 0.81268 0.82716 0.85769 0.87431 0.89648 0.90527 0.90930 0.91866 0.92508 0.95677 0.99361 1.01599 1.02376 1.08322 1.08901 1.11057 1.13500 1.17913 1.19354 1.23446 1.29094 1.31337 1.39775 1.42543 1.47085 1.72002 5.89068 5.91241 5.94593 8.85305 22.25213 22.39634 22.43901 22.51945 22.52950 22.57444 22.63542 22.65152 22.70218 22.75071 31.41301 31.46513 31.52633 41.58078 217.76205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C H H H H H H H H -0.001008 -0.213355 -0.463553 -0.030776 -0.626133 0.437362 0.317695 -0.411294 -0.366305 -0.421380 0.140686 0.079264 -0.220470 -0.222603 -0.230024 0.326625 0.271477 0.252171 0.236779 0.233943 0.237535 0.313891 0.359472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N C C C C C C C C C C -0.001008 -0.213355 -0.136928 -0.030776 0.047230 0.437362 0.317695 -0.411294 -0.094828 -0.169209 0.140686 0.079264 0.016309 0.011341 0.007510 0.00000 -2.45052825e+00 3.27712185e+00 3.38482774e-01 1.98440935e+02 -6.27157070e+00 1.60456701e+02 -1.43867593e+00 -1.11477872e+01 7.39462238e+01 -10.8370 -7.2762 -0.0009 0.0023 0.0024 6.7004 45.8989 53.7999 77.7583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8676 53.7878 77.7575 102.1090 176.5258 204.7462 238.8351 247.0059 270.4529 294.7464 323.0853 331.7496 391.3671 402.8943 478.4352 526.5001 539.8432 574.1888 608.2729 612.2461 626.2219 638.9776 666.8433 692.9841 703.6985 748.8464 775.1506 847.4073 857.8406 929.8306 968.2585 981.2393 982.0116 989.1078 1003.0552 1028.8438 1062.0503 1085.7086 1148.5449 1176.8948 1193.9843 1201.8011 1300.6148 1319.9233 1366.4686 1379.4740 1433.9288 1447.1199 1482.9313 1578.1249 1581.7668 1594.3308 1609.8528 1614.6175 1640.3752 3122.0955 3136.4860 3149.1323 3163.2590 3175.8977 3526.7750 3554.1151 3705.3087 4.5860 8.4723 5.6527 5.1178 8.8610 9.6152 3.8682 1.2254 5.0868 9.2047 9.4764 4.4409 6.5370 2.8344 4.3323 1.1532 8.4595 1.2192 5.8306 4.3554 7.5713 6.4353 7.0957 9.3651 1.8370 8.2888 1.9577 4.9233 1.3631 1.4169 7.5382 2.1396 1.5555 4.5880 1.3455 2.1962 5.2923 1.6011 2.9648 1.0534 1.1178 5.2828 2.0160 1.3737 2.9524 7.8729 2.3639 5.1498 2.3727 5.3848 5.3649 1.7336 6.8470 6.1724 2.6288 1.0875 1.0874 1.0927 1.0968 1.0997 1.0777 1.0457 1.1052 0.0057 0.0144 0.0201 0.0314 0.1627 0.2375 0.1300 0.0440 0.2192 0.4711 0.5828 0.2880 0.5899 0.2711 0.5843 0.1884 1.4525 0.2368 1.2710 0.9619 1.7494 1.5481 1.8591 2.6498 0.5360 2.7386 0.6931 2.0830 0.5910 0.7218 4.1639 1.2138 0.8838 2.6446 0.7976 1.3697 3.5171 1.1120 2.3043 0.8597 0.9389 4.4955 2.0093 1.4101 3.2481 8.8270 2.8637 6.3541 3.0743 7.9014 7.9085 2.5963 10.4550 9.4807 4.1677 6.2458 6.3029 6.3846 6.4661 6.5351 7.8976 7.7822 8.9401 3.9106 2.8589 1.5937 1.1601 1.8826 0.2165 3.0723 67.0890 6.0515 0.7010 0.1176 3.5962 1.5944 0.3601 5.7271 301.8292 13.6966 49.4964 0.8891 2.6251 18.9283 3.0423 16.2925 6.5576 42.0440 32.3481 38.7754 15.0765 0.7232 1.2109 59.5200 10.3287 1.2540 0.6944 0.2318 10.6109 35.6352 8.4840 4.1355 0.0119 0.8447 24.8912 37.2550 9.6761 32.7319 3.1157 9.2283 166.7244 39.6151 444.6240 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