Gaussian 09 GINC-KIMIK2063 CBGUSER 000228460 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.5467999999999 0 1 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1872.inp" -scrdir="/scratch/" chk=000228460.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 6 7 7 8 8 9 10 11 11 12 13 10 6 6 5 7 15 12 9 8 9 10 12 11 13 13 14 16 17 1.7123 1.217 1.2265 1.372 1.3895 1.0205 1.3472 1.4623 1.4438 1.4168 1.3989 1.4467 1.3978 1.392 1.4078 1.0987 1.0812 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 2 2 3 4 4 8 7 7 10 6 6 7 1 1 8 9 9 13 5 5 8 10 10 11 4 4 4 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 7 15 15 12 3 9 9 8 9 9 10 12 12 7 11 11 8 13 13 13 14 14 8 16 16 11 17 17 111.1066 121.8837 127.0097 108.0945 124.8348 118.3304 116.8348 106.121 133.0296 120.8494 118.6679 104.8469 136.4852 120.4165 121.4387 118.1448 119.2791 120.2283 120.4926 121.3401 119.0762 119.5837 109.831 123.6139 126.5551 120.5052 120.2589 119.2359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 5 5 15 15 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 12 12 7 7 10 10 6 6 7 7 1 1 8 8 9 9 14 14 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 7 7 7 7 12 12 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 12 12 8 9 8 9 8 16 7 11 7 11 10 12 10 12 6 11 6 11 1 13 1 13 5 16 5 16 13 14 13 14 11 17 11 17 10 17 10 17 -0.0096 179.9839 0.0063 -179.9862 -179.9869 0.0207 0.0089 -179.9969 -179.9884 0.0181 0.0248 -179.9687 -179.9889 -0.0008 0.0047 179.9928 -0.0104 179.9833 179.998 -0.0083 179.9782 0.0055 -0.0052 -179.9779 -0.005 -179.999 179.9799 -0.0141 179.9957 -0.0016 0.002 -179.9953 -179.9843 0.0159 -0.0118 179.9884 0.0081 -179.9922 -179.9947 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3770 LenP2D= 13333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00868 0.01603 0.01667 0.01731 0.01764 0.01777 0.01809 0.01949 0.02012 0.02045 0.02094 0.02109 0.02153 0.09688 0.15196 0.15882 0.16000 0.16048 0.19261 0.22814 0.23937 0.24218 0.24800 0.24999 0.25033 0.25614 0.28714 0.30942 0.31647 0.33829 0.34585 0.35853 0.36537 0.39864 0.41565 0.43317 0.44264 0.44735 0.45808 0.46046 0.47515 0.49869 0.54008 0.71733 0.94104 RFO step: Lambda=-1.40838619D-06. 1 2 0.00083305 0.00000038 0.00000034 0.00000011 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 D37 D38 D39 D40 3.41535 2.43562 2.46473 2.64085 2.60155 1.92773 2.56326 2.75802 2.72263 2.68241 2.67012 2.72361 2.66134 2.66057 2.67930 2.06655 2.05458 2.06516 1.96597 2.12044 2.19677 1.83786 2.16161 2.08189 2.03969 1.84720 2.32788 2.10810 2.06746 1.83176 2.38397 2.09956 2.10421 2.07942 2.08443 2.08824 2.11052 2.10671 2.07018 2.10630 1.94199 2.09526 2.24594 2.09416 2.09456 2.09447 0.00031 -3.14139 -0.00027 3.14141 3.14144 -0.00006 -0.00022 3.14145 3.14144 -0.00022 -0.00002 3.14151 -3.14149 0.00012 0.00003 -3.14155 -0.00020 3.14146 3.14150 -0.00003 3.14156 0.00000 -0.00005 3.14157 0.00007 3.14157 -3.14151 -0.00001 -3.14152 0.00009 0.00001 -3.14157 -3.14159 0.00001 -0.00003 3.14157 0.00002 -3.14158 -3.14159 -0.00001 -0.00001 -0.00005 0.00038 0.00002 -0.00012 -0.00001 -0.00008 -0.00021 0.00010 0.00000 0.00026 0.00003 0.00024 0.00037 0.00001 -0.00002 0.00011 0.00002 -0.00009 0.00004 0.00005 0.00011 0.00004 0.00013 -0.00016 0.00008 -0.00026 0.00018 0.00002 -0.00006 0.00004 -0.00005 0.00023 -0.00017 0.00011 0.00008 -0.00019 0.00011 -0.00009 -0.00002 -0.00004 0.00010 -0.00006 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00051 0.00008 -0.00030 -0.00001 -0.00014 -0.00092 0.00024 0.00000 0.00049 0.00006 0.00053 0.00074 -0.00001 -0.00005 0.00027 0.00003 -0.00035 0.00014 0.00021 0.00031 0.00007 0.00058 -0.00065 0.00036 -0.00101 0.00065 0.00003 -0.00025 0.00021 -0.00021 0.00097 -0.00076 0.00034 0.00021 -0.00055 0.00045 -0.00049 0.00005 -0.00006 0.00048 -0.00042 0.00018 -0.00002 -0.00016 -0.00089 -0.00055 0.00074 0.00048 0.00039 0.00013 0.00067 0.00038 0.00033 0.00037 0.00037 0.00041 -0.00029 -0.00030 -0.00008 -0.00008 0.00042 0.00038 0.00014 0.00010 0.00004 0.00000 0.00005 0.00001 -0.00024 0.00008 -0.00025 0.00007 -0.00008 -0.00010 -0.00004 -0.00006 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00005 0.00046 0.00006 -0.00029 -0.00001 -0.00015 -0.00090 0.00027 0.00001 0.00048 0.00007 0.00053 0.00074 -0.00002 -0.00005 0.00027 0.00003 -0.00038 0.00016 0.00022 0.00035 0.00007 0.00057 -0.00064 0.00035 -0.00102 0.00066 0.00003 -0.00024 0.00020 -0.00019 0.00098 -0.00079 0.00035 0.00021 -0.00056 0.00047 -0.00050 0.00004 -0.00009 0.00052 -0.00043 0.00019 -0.00002 -0.00016 -0.00088 -0.00055 0.00074 0.00048 0.00038 0.00013 0.00066 0.00038 0.00026 0.00030 0.00045 0.00049 -0.00029 -0.00030 -0.00007 -0.00008 0.00042 0.00038 0.00013 0.00009 0.00004 0.00000 0.00005 0.00001 -0.00024 0.00008 -0.00024 0.00007 -0.00008 -0.00010 -0.00004 -0.00006 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00001 3.41529 2.43557 2.46519 2.64091 2.60126 1.92772 2.56311 2.75711 2.72290 2.68242 2.67060 2.72368 2.66187 2.66131 2.67929 2.06650 2.05485 2.06518 1.96559 2.12060 2.19700 1.83822 2.16168 2.08246 2.03905 1.84755 2.32687 2.10877 2.06749 1.83152 2.38417 2.09937 2.10519 2.07863 2.08477 2.08845 2.10996 2.10717 2.06968 2.10634 1.94190 2.09578 2.24550 2.09435 2.09454 2.09430 -0.00057 3.14125 0.00047 -3.14129 -3.14136 0.00007 0.00044 -3.14136 -3.14149 0.00008 0.00043 -3.14119 3.14140 -0.00018 -0.00005 3.14155 0.00022 -3.14134 -3.14155 0.00006 -3.14158 0.00000 0.00000 3.14158 -0.00017 -3.14154 3.14144 0.00007 3.14158 -0.00001 -0.00003 3.14156 -3.14158 0.00001 0.00003 -3.14157 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000100 0.003322 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240717e-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 3 4 4 4 5 6 7 7 8 8 9 10 11 11 12 13 10 6 6 5 7 15 12 9 8 9 10 12 11 13 13 14 16 17 1.8073 1.2889 1.3043 1.3975 1.3767 1.0201 1.3564 1.4595 1.4408 1.4195 1.413 1.4413 1.4083 1.4079 1.4178 1.0936 1.0872 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-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 5 5 7 4 2 2 3 4 4 8 7 7 10 6 6 7 1 1 8 9 9 13 5 5 8 10 10 11 4 4 4 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 7 15 15 12 3 9 9 8 9 9 10 12 12 7 11 11 8 13 13 13 14 14 8 16 16 11 17 17 112.6417 121.4925 125.8659 105.3019 123.8511 119.2835 116.8654 105.8367 133.3778 120.7855 118.4567 104.9519 136.5914 120.296 120.5623 119.1417 119.4288 119.6472 120.924 120.7055 118.6124 120.6821 111.2679 120.0494 128.6827 119.9866 120.0093 120.0041 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 15 5 5 15 15 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 12 12 7 7 10 10 6 6 7 7 1 1 8 8 9 9 14 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 7 7 7 7 12 12 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 12 12 8 9 8 9 8 16 7 11 7 11 10 12 10 12 6 11 6 11 1 13 1 13 5 16 5 16 13 14 13 14 11 17 11 17 10 17 10 0.0179 180.0115 -0.0155 -180.0102 -180.0088 -0.0036 -0.0129 -180.008 -180.0088 -0.0125 -0.0011 -180.0048 180.006 0.0068 0.0016 180.0024 -0.0113 -180.0076 -180.0054 -0.0018 -180.0016 0.0001 -0.0028 179.999 0.004 -180.0014 180.005 -0.0004 180.004 0.0052 0.0003 180.0015 -179.9998 0.0006 -0.0016 -180.0012 0.0013 180.0009 180.0001 -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|-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 0 193.5467999999999 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97456 1.00953 1.09238 0.91976 1.78409 1.80286 1.80182 0.22809 0.22666 0.22737 0.69427 0.93230 0.91178 0.52760 0.90679 0.93905 1.13260 0.85893 0.98255 0.90641 1.18183 1.11879 1.05000 0.31232 0.27953 0.35049 1.13257 0.85897 0.97711 0.91126 1.35465 0.94093 1.06259 0.42927 0.18217 0.37030 1.15922 0.83100 0.83847 0.73610 0.97152 0.96537 1.14627 0.14272 0.18099 0.42092 1.16001 0.83012 0.91053 0.78944 0.81360 1.15281 0.86788 -0.06843 0.24039 0.28318 1.15948 0.83054 0.90047 0.55184 1.02673 0.97112 0.99183 0.18018 0.05586 0.29407 1.17430 0.81390 0.76058 0.35205 0.93965 0.83850 0.82649 -0.04705 -0.01468 0.19626 1.17427 0.81391 0.75346 0.40891 0.88916 0.92469 0.83305 -0.20054 -0.21330 0.23336 1.17427 0.81397 0.76202 0.32044 0.78692 0.94322 0.88667 -0.04182 -0.18970 0.22445 1.17436 0.81382 0.74949 0.69374 0.82356 0.95987 0.81772 -0.02164 0.15731 0.24574 1.17438 0.81405 0.75588 0.56612 0.94328 0.93242 0.74185 0.13014 0.09253 0.21452 1.17433 0.81414 0.76287 0.52474 0.95416 0.84617 0.81463 0.16202 0.14492 0.22650 1.17432 0.81410 0.75009 0.51490 0.90196 0.94385 0.79247 -0.03588 0.11532 0.22872 0.50405 0.21074 0.47529 0.14479 0.51114 0.20010 0.51046 0.22826 2.3726 1.7461 -0.0004 2.9458 -91.1176 -78.9255 -80.8672 2.8139 0.0023 0.0046 -7.4809 4.7113 2.7696 2.8139 0.0023 0.0046 -5.2602 5.0076 -0.0432 -33.5838 -20.1888 -0.0233 -29.8584 -11.6356 -0.0102 -0.0024 -2305.7820 -1107.2621 -80.7407 -117.2637 0.0525 -39.4875 -0.0274 0.0176 -0.0655 -561.2083 -372.0382 -209.5183 -0.0006 0.0129 -33.3397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.828693 0.000000 6.799465 2.288046 0.000000 5.020802 4.396296 2.751028 0.000000 4.719846 5.743643 4.137627 1.397475 0.000000 6.107392 1.288873 1.304280 3.112084 4.472266 0.000000 4.122526 3.659923 2.765653 1.376680 2.308558 2.497035 0.000000 2.787893 4.859407 4.206316 2.248016 2.309845 3.822275 1.440754 0.000000 4.647916 2.373073 2.356196 2.567956 3.706608 1.459481 1.419471 2.486795 0.000000 1.807323 5.057405 5.025703 3.575820 3.708845 4.300117 2.451994 1.412965 2.840637 0.000000 4.110531 2.807401 3.645729 3.779324 4.690759 2.490725 2.438289 2.842709 1.408322 2.447003 0.000000 3.398519 5.944860 4.796427 2.189362 1.356420 4.769244 2.285728 1.441271 3.642715 2.651906 4.246824 0.000000 2.786756 4.224830 4.812369 4.173440 4.697098 3.793640 2.823619 2.454248 2.456175 1.407915 1.417827 3.868728 0.000000 4.975006 2.469579 3.981369 4.701740 5.717923 2.690532 3.423544 3.936264 2.157388 3.441681 1.093572 5.336036 2.188261 0.000000 6.024966 4.268716 2.231707 1.020112 2.117304 3.004102 2.140440 3.240600 2.956373 4.515860 4.316641 3.159270 4.949364 5.100963 0.000000 3.296563 7.000775 5.878185 3.223510 2.121065 5.844840 3.351628 2.284323 4.668147 3.149656 5.120494 1.087238 4.510269 6.213390 4.144971 0.000000 2.916122 4.880008 5.780640 5.263905 5.730382 4.669238 3.916443 3.441591 3.443053 2.171534 2.180403 4.800198 1.092834 2.522340 6.039885 5.308842 0.000000 1.2362619 0.5167452 0.3644209 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 4095 NPrTT= 21194 LenC2= 3765 LenP2D= 13269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.71706960431 -1042.67854264247 0.038526961839 -1042.89370320438 -0.215160561910 -1042.61470103193 0.279002172445 -1042.95684888488 -0.342147852953 -1042.99271976182 -0.035870876932 -1042.99690369202 -0.004183930206 -1042.99769781597 -0.000794123947 -1042.99772517085 -0.000027354879 -1042.99772974551 -0.000004574664 -1042.99771843953 0.000011305983 -1042.99771827273 0.000000166799 -1042.99771819188 0.000000080855 -1042.99771853754 -0.000000345661 -1042.99771867267 -0.000000135133 -1042.99771867506 -0.000000002393 -1042.99771867515 -0.000000000083 -1042.99771867519 -0.000000000041 -1042.99771867518 0.000000000006 -1042.99771868 19 1.039970824400e+03 -4.139148584180e+03 1.213907560288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.33454161e-01 6.86958262e-01 -1.50334629e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.045411557 0.011430100 -0.000002170 -0.064530810 0.074671627 -0.000012452 -0.020863260 -0.095840981 0.000008897 -0.000147509 0.017654539 0.000003626 0.013126218 -0.025305584 -0.000025131 0.071623118 0.019772859 0.000013077 -0.002570051 -0.003051529 -0.000006286 -0.012201444 -0.015919588 -0.000004008 0.013328938 -0.004623814 -0.000010733 -0.023645116 -0.007222532 0.000022593 -0.010157730 0.010307819 -0.000001848 -0.010208155 0.014562121 0.000011906 -0.005439700 0.010974550 -0.000009153 0.001089331 -0.003216048 -0.000000805 0.001156819 0.001181911 0.000010990 0.003015143 -0.005983399 0.000002845 0.001012651 0.000607948 -0.000001347 0.095840981 0.024319650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.01621939943 -1043.01637479262 -0.000155393196 -1043.01634159453 0.000033198087 -1043.01637804593 -0.000036451400 -1043.01638441956 -0.000006373625 -1043.01638511321 -0.000000693651 -1043.01638523791 -0.000000124698 -1043.01638524646 -0.000000008553 -1043.01638524727 -0.000000000813 -1043.01638524731 -0.000000000039 -1043.01638524735 -0.000000000041 -1043.01638524734 0.000000000017 -1043.01638525 12 1.039222862844e+03 -4.113636446058e+03 1.201674321410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -100.740350 -18.814531 -18.813619 -14.226900 -14.099758 -14.066361 -10.015161 -10.000598 -9.999486 -9.964572 -9.963896 -9.961548 -9.957401 -9.219222 -7.045079 -7.031477 -7.030564 -1.122389 -0.996658 -0.966732 -0.853347 -0.821361 -0.785910 -0.753158 -0.737811 -0.657466 -0.608882 -0.605050 -0.580923 -0.519188 -0.501468 -0.485440 -0.482659 -0.468483 -0.451113 -0.440276 -0.432316 -0.418423 -0.386790 -0.377210 -0.371973 -0.329527 -0.302796 -0.287969 -0.281202 -0.272986 -0.272419 -0.265395 -0.255481 -0.241581 -0.155162 -0.091138 -0.065599 -0.044733 -0.021598 0.040498 0.054429 0.073898 0.094916 0.101576 0.112464 0.120113 0.124005 0.154432 0.169822 0.171703 0.202823 0.216954 0.223999 0.228011 0.247795 0.258312 0.274125 0.296962 0.298723 0.311843 0.326153 0.331800 0.335694 0.357607 0.363922 0.368716 0.368876 0.380848 0.394913 0.414566 0.423257 0.451442 0.475049 0.475944 0.495636 0.508212 0.516277 0.527656 0.545112 0.553930 0.575868 0.578465 0.590551 0.614987 0.644098 0.657250 0.660023 0.669823 0.700052 0.722396 0.723692 0.742388 0.766228 0.810094 0.853743 0.883572 0.916116 0.922328 0.950842 0.969755 0.988996 1.046119 1.087168 1.113680 1.134181 1.162471 1.191206 1.327715 1.369777 1.377166 1.455162 1.558170 1.739095 5.842269 5.876874 5.881981 8.795759 22.196896 22.511173 22.523387 22.561128 22.627559 22.646914 22.736270 31.329909 31.401679 31.467859 41.438122 41.543158 217.701728 137.016855 29.116777 29.117034 22.046862 22.044529 22.049095 15.955866 15.953940 15.952410 15.954651 15.952175 15.953754 15.954916 21.398323 20.479110 20.497519 20.498202 2.483480 1.908692 2.801525 1.870409 2.208621 2.163741 2.169858 1.821436 2.218216 1.665520 1.668552 1.619391 2.177068 2.041097 1.649032 1.652963 1.911918 1.897281 1.947334 1.249037 1.399214 1.644494 1.785887 1.370912 1.573070 2.413468 1.910146 2.346296 2.110940 2.294854 1.417571 2.576605 1.700783 2.390230 2.079667 1.639098 2.766377 1.892672 2.823214 2.158331 2.031813 1.823255 1.969183 1.413056 1.659396 2.010098 2.020998 1.546177 2.352440 1.625361 1.870813 2.297140 1.272222 1.444262 2.156681 1.346830 1.429205 2.002131 1.692666 2.301120 1.872478 1.445076 1.859462 2.099614 2.256415 1.540971 2.176004 1.599421 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-0.00046 -0.44806 -1.96533 0.99510 1.32124 0.00079 0.80567 0.49851 1.26252 0.02736 -0.04565 -0.00014 0.86218 0.18080 -0.62578 -0.00043 1.39641 -0.02721 0.00030 1.13061 -0.31545 -0.00057 0.81011 2.47551 0.00308 1.05871 1.11609 -0.94224 -0.01646 0.00016 -0.00039 -0.57320 0.98636 -0.00343 0.75652 0.84064 -0.76426 0.30077 -0.10494 0.92736 0.57677 -0.76697 1.19992 2.03810 -0.24438 0.57207 -0.97278 1.27563 0.55057 -2.67848 2.18071 2.21611 1.04644 -1.17052 -0.21593 0.33577 0.00000 0.10135 -0.05963 -0.28345 -0.06619 0.06658 -0.14234 -0.05320 0.07314 0.01364 -0.08334 -0.07390 -0.03744 -0.03910 -0.00982 -0.04226 -0.05779 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22400 0.97491 1.00981 1.09400 0.92457 1.78273 1.80251 1.80198 0.22871 0.22701 0.22764 0.67027 0.92383 0.91048 0.56731 0.92389 0.95552 1.13277 0.85881 0.99212 0.93083 1.14972 1.08828 1.04693 0.32952 0.29961 0.36900 1.13274 0.85887 0.98629 0.93663 1.34625 0.88586 1.05906 0.45138 0.19862 0.39058 1.15924 0.83098 0.83876 0.74282 0.97365 0.96389 1.13924 0.16476 0.17207 0.42015 1.16014 0.82999 0.91985 0.80933 0.80027 1.12947 0.86812 -0.05396 0.23073 0.28636 1.15965 0.83049 0.89299 0.64304 0.99782 0.94480 0.97165 0.16381 0.05862 0.31360 1.17428 0.81391 0.76140 0.33490 0.93844 0.84446 0.82811 -0.04668 -0.02218 0.19276 1.17427 0.81393 0.75432 0.41317 0.88868 0.92088 0.83552 -0.21082 -0.22085 0.23514 1.17429 0.81400 0.76213 0.32351 0.78137 0.94085 0.88334 -0.07013 -0.17892 0.22080 1.17450 0.81383 0.74523 0.74648 0.78276 0.94441 0.80136 -0.00778 0.11733 0.24279 1.17440 0.81405 0.75762 0.57175 0.94129 0.92858 0.73714 0.12969 0.09382 0.21363 1.17435 0.81412 0.76459 0.53331 0.95304 0.84791 0.80570 0.16153 0.13966 0.22463 1.17435 0.81412 0.75129 0.52953 0.89434 0.94369 0.78652 -0.02945 0.11475 0.23224 0.50461 0.20384 0.47466 0.14498 0.50863 0.20151 0.50887 0.22573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.006998 -0.197577 -0.246278 -0.405563 0.019708 0.023524 0.180600 0.395738 0.348766 -0.360912 -0.361961 -0.418838 -0.211382 0.291553 0.380363 0.289864 0.265398 0.00000 1.04222062e+00 7.03613940e-01 2.68385833e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6491 1.7884 0.0007 3.1962 -93.3019 -78.5845 -81.3121 1.8600 0.0006 -0.0014 -8.9024 5.8150 3.0874 1.8600 0.0006 -0.0014 -4.3734 5.1446 -0.0394 -33.4186 -21.3556 -0.0201 -30.2728 -12.1180 -0.0010 0.0035 -2398.5006 -1131.4100 -81.3354 -131.6388 0.0394 -51.7553 -0.0872 0.0234 -0.0891 -576.1586 -386.5322 -214.5567 -0.0358 0.0117 -36.6839 0 -1043.0163852 3.305E-9 1.884E-4 -6.6187271,4.3233015,2.2954256,1.3828573,0.0004654,-0.0010377 C01 [X(C7H4Cl1N3O2)] 1.0422206 0.7036139 0.0002684 @ -0.000017775 0.000014519 -0.000000711 0.000003703 -0.000068321 -0.000008005 -0.000009607 -0.000394891 -0.000002406 -0.000226896 0.000052984 -0.000026478 0.000041324 0.000196917 0.000036695 0.000210793 0.000496434 0.000020830 0.000224943 -0.000000476 0.000014943 -0.000051103 -0.000158557 -0.000000696 -0.000646506 -0.000357239 -0.000004325 0.000533673 0.000029308 0.000002075 0.000289417 0.000185936 0.000001078 -0.000125301 -0.000220529 -0.000016122 -0.000332914 0.000187650 0.000000198 -0.000018146 -0.000044287 -0.000001894 0.000013587 -0.000000248 -0.000011102 0.000123592 0.000061044 -0.000003570 -0.000012784 0.000019755 -0.000000510 193.5467999999999 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228460 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.5467999999999 0 1 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2328.inp" -scrdir="/scratch/" chk=000228460-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 000228460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000675 0.000201 0.001987 0.000731 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.769273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.7228827755 146 340 146 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.828692 0.000000 6.799465 2.288047 0.000000 5.020801 4.396296 2.751028 0.000000 4.719846 5.743642 4.137626 1.397475 0.000000 6.107392 1.288874 1.304280 3.112084 4.472266 0.000000 4.122526 3.659923 2.765653 1.376680 2.308557 2.497035 0.000000 2.787893 4.859407 4.206316 2.248017 2.309845 3.822275 1.440755 0.000000 4.647915 2.373073 2.356197 2.567957 3.706608 1.459481 1.419471 2.486795 0.000000 1.807323 5.057405 5.025703 3.575820 3.708845 4.300118 2.451994 1.412964 2.840636 0.000000 4.110531 2.807400 3.645729 3.779324 4.690759 2.490725 2.438289 2.842709 1.408322 2.447004 0.000000 3.398518 5.944861 4.796427 2.189363 1.356420 4.769244 2.285729 1.441272 3.642715 2.651906 4.246825 0.000000 2.786756 4.224830 4.812369 4.173440 4.697097 3.793640 2.823619 2.454248 2.456174 1.407915 1.417827 3.868728 0.000000 4.975005 2.469579 3.981369 4.701740 5.717923 2.690533 3.423545 3.936264 2.157388 3.441681 1.093571 5.336037 2.188261 0.000000 6.024965 4.268716 2.231707 1.020111 2.117303 3.004102 2.140440 3.240601 2.956374 4.515860 4.316641 3.159270 4.949363 5.100964 0.000000 3.296562 7.000775 5.878185 3.223510 2.121065 5.844840 3.351628 2.284322 4.668146 3.149656 5.120494 1.087238 4.510268 6.213389 4.144971 0.000000 2.916122 4.880007 5.780640 5.263905 5.730381 4.669238 3.916443 3.441590 3.443052 2.171533 2.180404 4.800199 1.092834 2.522340 6.039884 5.308842 0.000000 C7H4ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,12,8,10,9,7,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;s4;s7;s6s7;s1s8;s9;s5s8;s10s11;s11;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;; 1.2362619 0.5167453 0.3644209 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= 4095 NPrTT= 21194 LenC2= 3765 LenP2D= 13269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.72510494286 -1042.62060871576 0.104496227106 -1042.84332988991 -0.222721174149 -1042.16967880799 0.673651081915 -1042.94661929190 -0.776940483909 -1043.00534729852 -0.058728006615 -1043.01485733643 -0.009510037915 -1043.01612207852 -0.001264742085 -1043.01628495826 -0.000162879739 -1043.01630977163 -0.000024813371 -1043.01637283214 -0.000063060515 -1043.01637055261 0.000002279534 -1043.01637308404 -0.000002531430 -1043.01637303920 0.000000044836 -1043.01637315414 -0.000000114936 -1043.01637316118 -0.000000007040 -1043.01637316162 -0.000000000440 -1043.01637316170 -0.000000000084 -1043.01637316171 -0.000000000010 -1043.01637316 19 1.039223067377e+03 -4.113636900724e+03 1.201674577410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 7.82D+02 2.37D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 5.85D+02 5.90D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 1.59D+00 2.48D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 3.09D-03 8.21D-03. 51 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 1.13D-06 1.48D-04. 17 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 1.77D-10 1.53D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 3.62D-14 2.91D-08. 1 vectors produced by pass 7 Test12= 8.89D-15 1.85D-09 XBig12= 2.23D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 275 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.739 -4.085 137.990 0.004 -0.017 42.468 426.357 -3.132 370.255 0.010 -0.061 61.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.500S Sat Jan 6 17:00:30 2018 -100.74035 -18.81453 -18.81362 -14.22690 -14.09976 -14.06636 -10.01516 -10.00059 -9.99947 -9.96456 -9.96389 -9.96155 -9.95739 -9.21922 -7.04508 -7.03148 -7.03057 -1.12239 -0.99665 -0.96673 -0.85334 -0.82136 -0.78591 -0.75316 -0.73781 -0.65746 -0.60888 -0.60504 -0.58092 -0.51918 -0.50147 -0.48544 -0.48265 -0.46848 -0.45111 -0.44027 -0.43231 -0.41842 -0.38679 -0.37721 -0.37197 -0.32952 -0.30280 -0.28797 -0.28120 -0.27298 -0.27242 -0.26539 -0.25548 -0.24158 -0.15516 -0.09113 -0.06559 -0.04473 -0.02159 0.04052 0.05444 0.07390 0.09491 0.10158 0.11248 0.12013 0.12400 0.15445 0.16984 0.17171 0.20281 0.21699 0.22402 0.22818 0.24782 0.25832 0.27416 0.29697 0.29876 0.31185 0.32612 0.33181 0.33573 0.35766 0.36399 0.36869 0.36889 0.38089 0.39498 0.41457 0.42326 0.45143 0.47504 0.47593 0.49559 0.50820 0.51626 0.52762 0.54512 0.55390 0.57585 0.57848 0.59053 0.61489 0.64407 0.65722 0.66003 0.66983 0.70002 0.72237 0.72370 0.74235 0.76616 0.81009 0.85375 0.88355 0.91612 0.92238 0.95087 0.96984 0.98900 1.04612 1.08727 1.11376 1.13421 1.16250 1.19121 1.32772 1.36977 1.37716 1.45515 1.55818 1.73909 5.84226 5.87684 5.88193 8.79576 22.19691 22.51118 22.52340 22.56114 22.62757 22.64692 22.73628 31.32991 31.40168 31.46786 41.43812 41.54316 217.70173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.007156 -0.197568 -0.246273 -0.405573 0.019689 0.023438 0.180636 0.395804 0.348844 -0.361282 -0.361875 -0.418839 -0.211269 0.291511 0.380379 0.289854 0.265368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N N C C C C C C C 0.007156 -0.197568 -0.246273 -0.025195 0.019689 0.023438 0.180636 0.395804 0.348844 -0.361282 -0.070364 -0.128985 0.054099 0.00000 -1.15608476e+00 -4.94574042e-01 2.68249018e-04 1.78739455e+02 -4.08500048e+00 1.37990034e+02 3.98994862e-03 -1.69551460e-02 4.24683332e+01 -5.1148 -4.0856 0.0019 0.0022 0.0025 4.1829 84.9635 86.9386 177.2148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.9620 86.9349 177.2148 191.9537 206.4648 211.9227 299.2668 317.0014 393.0896 469.3709 507.2321 527.8908 584.1846 590.2690 620.9970 658.6508 687.8625 728.0808 739.0912 741.8070 830.0082 848.6645 892.2191 940.2014 964.7077 984.2315 1026.3000 1118.0842 1162.0659 1193.7979 1219.3114 1263.4936 1271.4929 1313.1296 1354.0434 1374.3722 1420.0692 1468.7402 1473.0550 1575.3423 1632.6036 3172.1925 3188.8718 3243.8514 3593.2486 13.4276 10.6858 14.8018 5.6518 8.3000 6.2250 19.3138 5.8321 9.9897 8.8761 5.7299 6.2075 4.2254 8.6109 8.0071 6.3377 6.8519 1.2963 11.9314 3.1377 1.3684 1.4030 6.5031 5.9915 1.3420 3.9814 5.0851 1.8612 3.1901 1.3771 3.7852 1.9452 4.6893 2.7163 6.9877 7.7533 2.8758 10.0071 3.5533 6.8984 10.2647 1.0889 1.0965 1.0985 1.0830 0.0571 0.0476 0.2739 0.1227 0.2085 0.1647 1.0191 0.3453 0.9095 1.1521 0.8686 1.0192 0.8496 1.7677 1.8193 1.6199 1.9101 0.4049 3.8401 1.0173 0.5554 0.5954 3.0501 3.1205 0.7359 2.2724 3.1557 1.3709 2.5381 1.1563 3.3157 1.8296 4.4667 2.7596 7.5483 8.6287 3.4168 12.7188 4.5428 10.0867 16.1197 6.4558 6.5695 6.8101 8.2389 0.1119 3.3402 3.8251 0.4348 2.2954 1.3369 1.0516 2.1293 1.5636 13.5425 0.0308 7.0331 1.3429 0.7907 0.3877 1.5966 12.4341 74.3739 6.5793 40.4396 48.3400 36.4304 77.0901 6.0571 1.0870 26.7586 22.6641 8.0020 174.6634 14.1363 277.7887 18.9781 54.7285 170.6781 0.7931 83.2710 31.4300 38.1641 9.3754 120.3333 36.5768 1.5533 1.8481 0.7912 106.6607 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.58 0.00 0.00 -0.62 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.33 0.00 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 0.28 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.37 0.00 0.00 -0.05 0.00 0.00 -0.36 0.00 0.00 -0.42 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.42 -0.02 0.40 0.00 0.30 0.26 0.00 -0.26 0.22 0.00 -0.03 -0.18 0.00 -0.05 -0.22 0.00 0.02 0.08 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