Gaussian 09 GINC-KIMIK2080 CBGUSER 000073273 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 155.51869999999997 0 1 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15151.inp" -scrdir="/scratch/" chk=000073273.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 6 9 11 9 10 15 7 8 10 12 13 14 1.7686 1.2316 1.2275 1.3753 1.3867 1.016 1.3957 1.3864 1.0161 1.3397 1.497 1.482 1.084 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 9 10 4 4 7 6 6 10 1 1 1 6 6 13 2 2 4 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 11 11 10 15 15 7 8 8 10 12 12 6 13 14 13 14 14 4 5 5 5 7 7 123.7253 118.014 118.2605 125.9614 116.9598 117.0788 121.111 116.1408 122.7481 119.8041 122.3331 117.8628 109.9484 107.5837 108.6951 111.2142 111.9349 107.3143 122.8392 122.6325 114.5283 124.3763 120.7539 114.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 10 10 15 15 9 9 15 15 4 4 8 8 4 4 4 7 7 7 6 6 12 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 8 7 8 2 5 2 5 2 4 2 4 3 7 3 7 10 12 10 12 1 13 14 1 13 14 3 5 3 5 0.0057 -179.9778 -179.8492 0.1673 -179.9476 0.001 -0.093 179.8556 179.9309 -0.0178 -0.0483 -179.997 179.9826 0.0253 -0.0382 -179.9955 0.0027 179.9577 179.9851 -0.0599 -90.0118 150.9347 30.9032 90.005 -29.0485 -149.08 -179.9758 -0.0168 0.0672 -179.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2775 NPrTT= 14085 LenC2= 2591 LenP2D= 9297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.46D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.01453 0.01638 0.01808 0.01838 0.01862 0.01981 0.02303 0.04264 0.04623 0.05381 0.07408 0.14402 0.15050 0.16000 0.16091 0.16223 0.19295 0.22094 0.23168 0.23444 0.23940 0.24309 0.25223 0.25738 0.32073 0.34249 0.34346 0.35408 0.35700 0.43782 0.44709 0.45000 0.45407 0.46449 0.51241 0.57009 0.88024 0.91089 RFO step: Lambda=-3.91616368D-07. 1 2 0.00074968 0.00000046 0.00000137 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.59119 2.37490 2.38578 2.63498 2.66913 1.93542 2.65399 2.70097 1.93730 2.60174 2.83849 2.77242 2.06055 2.07267 2.08111 2.16515 2.09334 2.01869 2.22741 2.02076 2.03479 2.10503 2.04169 2.13449 2.10789 2.12615 2.04912 1.94552 1.85610 1.81684 1.94680 1.95847 1.93344 2.14166 2.16612 1.97539 2.10295 2.19521 1.98502 -0.00710 -3.08285 -3.02585 0.18158 -3.11872 0.02790 -0.09520 3.05142 3.11395 -0.03275 -0.00382 3.13267 -3.12418 0.01541 -0.00658 3.13302 -0.01286 3.13759 3.05931 -0.07342 -0.88202 -2.95395 1.14807 2.32661 0.25468 -1.92648 -3.13466 0.00906 -0.00154 -3.14101 0.00005 -0.00006 -0.00015 -0.00018 0.00006 -0.00004 -0.00022 0.00010 -0.00004 0.00003 0.00001 -0.00009 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00005 -0.00005 0.00010 -0.00006 -0.00001 0.00008 -0.00007 0.00000 -0.00006 0.00006 0.00002 -0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00010 0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00004 0.00006 -0.00002 -0.00004 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00086 -0.00003 -0.00007 -0.00010 0.00007 -0.00004 -0.00014 0.00012 -0.00002 0.00004 -0.00031 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 0.00013 -0.00015 -0.00001 0.00016 -0.00015 0.00003 0.00000 -0.00003 -0.00003 -0.00008 0.00011 -0.00038 -0.00012 -0.00038 0.00024 0.00030 0.00026 -0.00011 0.00009 0.00002 -0.00002 0.00002 0.00000 0.00035 0.00024 0.00066 0.00055 0.00081 -0.00063 0.00053 -0.00090 -0.00080 0.00066 -0.00080 0.00066 -0.00007 -0.00037 -0.00006 -0.00037 -0.00002 -0.00012 0.00010 0.00000 0.00033 0.00057 -0.00021 0.00021 0.00046 -0.00032 -0.00031 0.00002 -0.00021 0.00012 -0.00024 0.00000 -0.00004 -0.00026 0.00011 -0.00002 -0.00035 0.00022 -0.00005 0.00007 0.00030 -0.00031 -0.00002 0.00007 0.00000 0.00006 0.00022 -0.00020 -0.00018 0.00046 -0.00028 -0.00012 0.00039 -0.00029 0.00007 -0.00034 0.00027 0.00047 0.00000 0.00005 -0.00013 -0.00001 -0.00036 -0.00031 0.00021 0.00010 -0.00013 0.00005 0.00008 0.00025 0.00072 -0.00054 -0.00007 -0.00015 -0.00029 0.00063 0.00050 0.00029 0.00043 0.00026 0.00039 -0.00012 -0.00047 -0.00007 -0.00042 -0.00028 -0.00017 -0.00075 -0.00065 0.00093 0.00070 0.00129 0.00141 0.00118 0.00177 0.00000 0.00037 -0.00011 0.00026 0.00063 -0.00003 -0.00011 -0.00036 0.00018 -0.00006 -0.00049 0.00034 -0.00007 0.00011 -0.00001 -0.00035 -0.00004 0.00004 -0.00004 0.00005 0.00034 -0.00035 -0.00018 0.00062 -0.00043 -0.00009 0.00039 -0.00032 0.00004 -0.00042 0.00038 0.00008 -0.00012 -0.00033 0.00012 0.00029 -0.00010 -0.00042 0.00030 0.00012 -0.00015 0.00007 0.00008 0.00060 0.00096 0.00012 0.00048 0.00065 -0.00092 0.00116 -0.00041 -0.00051 0.00109 -0.00055 0.00105 -0.00019 -0.00084 -0.00014 -0.00079 -0.00030 -0.00030 -0.00065 -0.00065 0.00126 0.00127 0.00109 0.00162 0.00163 0.00145 -0.00031 0.00038 -0.00032 0.00038 3.59182 2.37487 2.38567 2.63462 2.66930 1.93536 2.65351 2.70131 1.93722 2.60185 2.83848 2.77207 2.06051 2.07271 2.08106 2.16520 2.09368 2.01834 2.22723 2.02138 2.03435 2.10494 2.04209 2.13417 2.10793 2.12573 2.04950 1.94561 1.85599 1.81651 1.94692 1.95877 1.93333 2.14125 2.16642 1.97551 2.10280 2.19527 1.98511 -0.00650 -3.08189 -3.02573 0.18206 -3.11806 0.02699 -0.09404 3.05101 3.11345 -0.03166 -0.00436 3.13372 -3.12437 0.01457 -0.00671 3.13222 -0.01316 3.13729 3.05866 -0.07407 -0.88076 -2.95268 1.14916 2.32823 0.25631 -1.92503 -3.13497 0.00944 -0.00186 -3.14063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000055 0.002640 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.757380e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 6 9 11 9 10 15 7 8 10 12 13 14 1.9004 1.2567 1.2625 1.3944 1.4124 1.0242 1.4044 1.4293 1.0252 1.3768 1.5021 1.4671 1.0904 1.0968 1.1013 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 9 9 9 10 4 4 7 6 6 10 1 1 1 6 6 13 2 2 4 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 11 11 10 15 15 7 8 8 10 12 12 6 13 14 13 14 14 4 5 5 5 7 7 124.0539 119.9394 115.6622 127.6213 115.781 116.5847 120.6096 116.9804 122.2973 120.773 121.8193 117.4059 111.4702 106.347 104.0973 111.5432 112.2122 110.7777 122.7082 124.1094 113.1817 120.4903 125.7761 113.7336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 11 11 6 6 11 11 10 10 15 15 9 9 15 15 4 4 8 8 4 4 4 7 7 7 6 6 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 7 8 7 8 2 5 2 5 2 4 2 4 3 7 3 7 10 12 10 12 1 13 14 1 13 14 3 5 3 -0.4069 -176.6345 -173.3685 10.4039 -178.6894 1.5987 -5.4547 174.8334 178.4164 -1.8763 -0.2186 179.4887 -179.0025 0.883 -0.3769 179.5085 -0.7368 179.7707 175.2858 -4.2067 -50.5359 -169.2491 65.7797 133.3052 14.5919 -110.3792 -179.6027 0.519 -0.0884 -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|-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 0 155.51869999999997 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; 0.000000 5.512773 0.000000 5.649927 4.619057 0.000000 3.407751 2.300475 4.016341 0.000000 5.107061 2.306207 2.313164 2.340520 0.000000 2.678656 3.562096 3.552571 1.375289 2.732640 0.000000 3.466199 4.068894 2.358765 2.364353 2.418018 1.339686 0.000000 1.768558 4.736263 4.847849 2.438528 4.226006 1.496966 2.491058 0.000000 4.629209 1.231580 3.605064 1.386748 1.395695 2.435625 2.837449 3.755366 0.000000 4.733197 3.594790 1.227519 2.789035 1.386406 2.442314 1.482039 3.847957 2.478449 0.000000 3.383813 2.539524 5.032139 1.015996 3.267186 2.058214 3.263930 2.551465 2.071116 3.804944 0.000000 3.580716 5.152745 2.618125 3.361478 3.394863 2.126782 1.083993 2.750712 3.921224 2.207514 4.175932 0.000000 2.344667 5.596693 4.947278 3.319046 4.777258 2.150999 2.674756 1.095174 4.537418 4.130905 3.546905 2.529717 0.000000 2.359613 4.742753 5.647547 2.591039 4.700828 2.159643 3.344351 1.094844 3.959137 4.567686 2.314688 3.726416 1.764028 0.000000 6.076139 2.523899 2.544335 3.257573 1.016064 3.748699 3.342328 5.241592 2.065478 2.058400 4.106347 4.237126 5.779447 5.690460 0.000000 1.7609032 0.7534827 0.5670486 -10.06505 -10.02728 -9.99870 -9.98977 -9.93022 -9.20131 -7.02729 -7.01284 -7.01263 -1.02015 -0.98627 -0.93064 -0.87982 -0.83269 -0.75161 -0.68109 -0.63544 -0.60925 -0.56526 -0.53811 -0.48684 -0.45909 -0.44367 -0.43088 -0.42121 -0.40780 -0.38477 -0.38019 -0.36945 -0.33962 -0.28659 -0.28285 -0.26211 -0.25486 -0.23411 -0.22407 -0.09269 -0.04646 -0.00407 0.02336 0.05302 0.06877 0.08591 0.09927 0.10745 0.13089 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0.07795 0.17420 0.04226 0.03988 -0.01905 0.01588 0.05601 0.06994 -0.00175 -0.03947 -0.00125 -0.00252 -0.00043 -0.00006 0.01483 -0.00061 0.01858 0.00152 -0.00017 -0.00265 0.08240 0.03349 0.16168 -0.03752 -0.02285 -0.00999 0.08128 0.01632 -0.00182 -0.04392 0.06483 0.09883 0.00532 -0.00880 -0.02783 -0.04058 -0.00394 0.02506 -0.09835 -0.02664 -0.00041 -0.02310 -0.12144 0.04472 0.16428 -0.01234 0.05146 0.00484 -0.00119 -0.01365 0.01451 0.06640 -0.03913 -0.01995 0.00469 -0.08277 -0.01577 -0.07721 0.14209 0.10316 0.04637 -0.06646 0.20954 -0.14619 0.44802 -0.03197 0.07372 0.10929 -0.35950 0.24731 0.42886 -0.64801 0.03227 0.29222 0.83472 0.19478 -0.62967 0.22590 -0.02315 0.03280 0.00333 -0.00066 -0.00099 0.00965 0.00376 -0.00859 -0.00782 -0.00328 0.00107 -0.00998 0.00704 -0.00190 -0.00134 0.00187 0.00001 -0.00030 -0.00033 0.00102 -0.00022 -0.00025 -0.00038 0.00081 0.00073 0.00102 0.00023 -0.00015 0.00008 -0.00001 0.02374 0.01868 -0.02203 -0.01037 -0.00304 0.00349 -0.01696 -0.01024 -0.03673 0.03749 0.03117 0.10164 0.01976 0.00885 -0.00240 0.01375 0.02529 0.07879 -0.00250 -0.05368 0.00184 -0.00739 -0.00022 0.00071 0.00667 -0.00004 0.03045 0.00668 -0.00143 -0.01707 0.55904 0.31431 1.73833 -0.32983 -0.19708 0.07783 0.72355 0.46254 -0.07194 -0.14797 -0.07999 -0.02355 0.02454 0.44348 -0.22872 -0.55068 -0.16186 0.56376 -0.71458 -0.08759 0.00857 -0.13053 -0.34827 -0.14682 0.04422 0.19562 0.30904 -0.11021 -0.04043 0.08295 0.01114 0.24268 0.08565 0.12121 0.24245 -0.19411 0.10383 -0.11035 -0.11506 -0.33566 0.03049 0.26565 -0.68393 1.25782 -2.47325 -1.06728 -0.33362 -0.47307 0.09847 -0.10586 -0.82272 0.19995 0.12150 -0.37810 0.69656 -0.38397 0.70003 -0.75346 0.09065 -0.11689 -0.00179 -0.00711 0.02561 -0.01702 -0.03498 0.03102 0.04816 0.00030 -0.02509 -0.03008 -0.04903 0.00707 0.00241 -0.00300 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22404 0.97388 1.01197 1.08611 0.91804 1.79769 1.80349 1.78731 0.22787 0.22725 0.22834 0.85752 0.93332 0.73034 0.85684 0.95350 0.59932 1.13247 0.85923 0.97284 0.83862 1.24669 1.09240 1.06313 0.38799 0.25185 0.37864 1.13247 0.85921 0.97364 0.83916 1.25346 1.11945 1.02678 0.37212 0.27360 0.36601 1.15906 0.83117 0.82891 0.70857 0.99279 1.00048 1.16739 0.11208 0.13917 0.44562 1.15914 0.83108 0.83570 0.69440 1.01330 0.98018 1.15313 0.23162 0.01245 0.45291 1.17436 0.81410 0.76885 0.22447 0.90637 0.88227 0.79973 -0.15041 -0.10383 0.19955 1.17426 0.81413 0.74778 0.54254 0.89209 0.94925 0.82436 0.05637 0.15177 0.23988 1.17423 0.81412 0.72196 0.85914 0.86284 1.00055 0.82533 0.10501 0.34055 0.09900 1.17437 0.81442 0.79212 0.10742 0.85937 0.88021 0.80104 0.19745 0.09144 0.14912 1.17445 0.81414 0.79451 0.19044 0.91754 0.84942 0.76443 0.13015 0.04666 0.15763 0.48912 0.15900 0.50967 0.21801 0.50934 0.18842 0.51200 0.21505 0.48454 0.14830 -3.3265 1.0072 -2.2146 4.1212 -66.0509 -76.8126 -63.3803 -0.0890 5.5266 -0.2532 2.6970 -8.0647 5.3677 -0.0890 5.5266 -0.2532 94.0844 -0.2292 -13.2523 -19.4902 6.1815 -17.4314 22.9202 1.1703 -12.3567 0.6267 -1594.9418 -742.9388 -151.1977 9.7090 87.6431 -10.8879 -0.9075 45.1011 -0.4812 -427.0650 -271.7672 -132.0837 2.4220 16.5317 -1.7924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; 0.000000 5.178548 0.000000 6.308497 4.689554 0.000000 3.144589 2.343663 4.098686 0.000000 5.249314 2.351890 2.338360 2.351417 0.000000 2.820853 3.625722 3.652050 1.394373 2.749670 0.000000 3.988650 4.142868 2.431456 2.407242 2.425533 1.376782 0.000000 1.900377 4.810961 4.949192 2.470001 4.247030 1.502063 2.522232 0.000000 4.476219 1.256744 3.661895 1.412440 1.404433 2.478903 2.886387 3.808811 0.000000 5.170716 3.689151 1.262500 2.838088 1.429290 2.472815 1.467103 3.869873 2.542838 0.000000 2.758803 2.540369 5.118793 1.024180 3.270390 2.102069 3.327929 2.633448 2.072890 3.858849 0.000000 4.335919 5.233164 2.707669 3.406898 3.414006 2.160446 1.090397 2.776692 3.976667 2.194091 4.247535 0.000000 2.446983 5.723770 5.014599 3.393269 4.809875 2.160812 2.658791 1.096811 4.628679 4.121612 3.681656 2.463014 0.000000 2.417384 5.053969 5.541652 2.837544 4.720462 2.172485 3.203755 1.101275 4.165260 4.457839 2.831407 3.470359 1.809083 0.000000 6.221857 2.557764 2.534450 3.274977 1.025173 3.774831 3.354090 5.271676 2.067808 2.098886 4.109391 4.260123 5.822005 5.718782 0.000000 1.8118089 0.7082621 0.5289461 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14085 LenC2= 2584 LenP2D= 9212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -912.669133611231 -912.186031982722 0.483101628509 -912.620310793064 -0.434278810343 -912.919627380640 -0.299316587576 -912.914021778572 0.005605602068 -912.927805082322 -0.013783303751 -912.934435004716 -0.006629922394 -912.934537530456 -0.000102525740 -912.934544878361 -0.000007347905 -912.934548696011 -0.000003817650 -912.934547566273 0.000001129738 -912.934547679837 -0.000000113564 -912.934547571043 0.000000108794 -912.934547786190 -0.000000215146 -912.934547798982 -0.000000012792 -912.934547799705 -0.000000000723 -912.934547799772 -0.000000000068 -912.934547799774 -0.000000000002 -912.934547799774 0.000000000000 -912.934547800 19 9.104256095753e+02 -3.322121937704e+03 9.139127715459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25666872. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30874539e+00 3.96256875e-01 -8.71283951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 -0.028531092 0.002717947 0.040595685 0.016907867 0.036550587 0.003098109 0.039292007 -0.038787849 0.007084962 -0.008523656 0.005446699 -0.001609177 0.002671511 0.007026620 0.000360439 -0.022287454 0.005916360 -0.011121076 0.022376118 -0.014809411 0.002960638 0.015962375 -0.003799203 -0.033423803 0.000174643 -0.011217945 0.001045798 -0.049555381 0.001126821 -0.008567894 0.003753904 0.008174106 0.001465220 0.000027610 -0.003960575 -0.000033884 0.001786438 -0.002867839 -0.001139217 -0.001070114 0.005150097 -0.002102140 0.007015225 0.003333586 0.001386340 0.049555381 0.016993258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.951093821014 -912.951126494328 -0.000032673314 -912.951125377295 0.000001117032 -912.951126890172 -0.000001512877 -912.951126883691 0.000000006482 -912.951126901854 -0.000000018164 -912.951126902684 -0.000000000829 -912.951126902750 -0.000000000066 -912.951126902786 -0.000000000036 -912.951126902780 0.000000000005 -912.951126903 10 9.096779998844e+02 -3.298301854292e+03 9.024411409287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25665545. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 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 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 -100.724632 -18.767761 -18.761746 -14.083921 -14.068056 -10.067671 -10.036157 -10.014893 -10.003154 -9.945655 -9.203081 -7.029181 -7.015274 -7.014700 -1.005442 -0.971396 -0.920331 -0.868180 -0.807196 -0.755300 -0.683784 -0.631908 -0.609812 -0.561970 -0.530716 -0.481779 -0.456506 -0.441300 -0.434226 -0.414035 -0.403312 -0.385714 -0.373461 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-0.20614 0.01334 0.08800 0.12638 -0.84626 0.03337 -0.52787 0.48647 -0.49381 0.29894 -0.84536 0.06578 -0.13487 0.01109 0.01395 -0.02021 -0.01041 -0.03828 0.02181 0.04309 0.00397 -0.03095 -0.03079 -0.04479 0.00346 -0.00064 -0.00185 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22401 0.97426 1.01208 1.08597 0.92843 1.79660 1.79672 1.79364 0.22828 0.22817 0.22833 0.83928 0.84236 0.80433 0.87639 0.85635 0.77699 1.13253 0.85917 0.97634 0.85127 1.24868 1.06906 1.05990 0.39943 0.25727 0.38074 1.13254 0.85914 0.97746 0.85602 1.20587 1.13247 1.03022 0.35423 0.30910 0.37720 1.15912 0.83115 0.82680 0.73452 0.98140 0.99751 1.15436 0.12672 0.14526 0.43763 1.15921 0.83107 0.83431 0.71922 1.00386 0.96793 1.14296 0.23459 0.03690 0.45654 1.17444 0.81414 0.77254 0.25865 0.90186 0.86561 0.78439 -0.15664 -0.09649 0.18824 1.17429 0.81415 0.74770 0.54886 0.88909 0.93728 0.82314 0.06151 0.14279 0.25798 1.17439 0.81410 0.72592 0.86228 0.84142 0.92212 0.85018 0.09836 0.26077 0.17315 1.17445 0.81443 0.79342 0.13205 0.84447 0.87050 0.79035 0.20130 0.08177 0.15187 1.17455 0.81413 0.79529 0.21705 0.91165 0.82234 0.75441 0.11262 0.04596 0.16301 0.48057 0.16379 0.50723 0.22715 0.50771 0.20112 0.50440 0.19795 0.48129 0.15120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C H H H H H -0.036055 -0.234396 -0.234253 -0.394468 -0.386589 0.493270 -0.396781 -0.722685 0.145392 0.188980 0.355640 0.265622 0.291166 0.297649 0.367508 0.00000 -1.37694419e+00 -8.34452740e-02 -7.45694720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4998 -0.2121 -1.8954 3.9858 -67.5422 -77.2288 -63.7695 4.0818 4.7468 -1.4047 1.9713 -7.7153 5.7440 4.0818 4.7468 -1.4047 95.4384 -34.7612 -5.6787 -18.1377 -10.0595 -11.5387 22.8318 -9.0090 -6.8359 -4.6544 -1693.4772 -812.0991 -126.8189 174.1181 54.1019 121.1402 -63.2016 24.5264 -55.7937 -455.6824 -284.6781 -141.8654 -18.5922 1.0131 33.5028 0 -912.9511269 3.874E-9 1.137E-4 1.4655964,-5.7361395,4.2705431,3.0347193,3.5290947,-1.0443836 C01 [X(C5H5Cl1N2O2)] -1.3769442 -0.0834453 -0.7456947 @ -0.000032661 0.000023549 0.000033530 -0.000102861 -0.000036403 0.000065032 -0.000092633 0.000122886 0.000000851 -0.000193932 -0.000165565 0.000078983 -0.000011221 0.000382747 0.000117306 0.000039098 0.000236829 0.000050369 0.000148993 -0.000091663 0.000022579 0.000076122 -0.000046809 -0.000049400 0.000255262 -0.000162137 -0.000237293 -0.000022503 -0.000176340 -0.000097632 0.000059691 -0.000004899 0.000003916 -0.000042251 0.000038275 0.000012038 -0.000013679 -0.000014668 -0.000012826 -0.000034131 -0.000023748 0.000016415 -0.000033295 -0.000082055 -0.000003869 155.51869999999997 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000073273 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.51869999999997 0 1 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2884.inp" -scrdir="/scratch/" chk=000073273-Freq.chk nprocshared=4 mem=7GB #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 000073273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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| 0.000375 0.000115 0.011773 0.003751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.2316024931 118 272 118 41 41 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; 0.000000 5.178548 0.000000 6.308497 4.689554 0.000000 3.144589 2.343663 4.098685 0.000000 5.249314 2.351890 2.338360 2.351417 0.000000 2.820852 3.625723 3.652050 1.394373 2.749671 0.000000 3.988650 4.142868 2.431456 2.407242 2.425533 1.376782 0.000000 1.900377 4.810961 4.949191 2.470000 4.247030 1.502063 2.522231 0.000000 4.476219 1.256744 3.661895 1.412440 1.404433 2.478904 2.886388 3.808811 0.000000 5.170716 3.689151 1.262499 2.838089 1.429290 2.472815 1.467104 3.869872 2.542838 0.000000 2.758802 2.540369 5.118792 1.024180 3.270390 2.102068 3.327929 2.633447 2.072890 3.858849 0.000000 4.335919 5.233164 2.707669 3.406899 3.414007 2.160446 1.090397 2.776692 3.976668 2.194091 4.247535 0.000000 2.446983 5.723770 5.014599 3.393269 4.809875 2.160811 2.658791 1.096811 4.628680 4.121612 3.681656 2.463014 0.000000 2.417384 5.053969 5.541652 2.837543 4.720462 2.172484 3.203754 1.101276 4.165260 4.457839 2.831406 3.470359 1.809083 0.000000 6.221856 2.557764 2.534449 3.274977 1.025172 3.774831 3.354089 5.271676 2.067808 2.098885 4.109391 4.260123 5.822004 5.718781 0.000000 C5H5ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:7,8,6,10,9,1,4,5,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:15ClO1O1NNC3C3CC3C3HHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;/rC:;;;;;;;;;;;;;;; 1.8118089 0.7082622 0.5289461 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= 2775 NPrTT= 14085 LenC2= 2584 LenP2D= 9212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -912.685939708204 -911.757838367251 0.928101340953 -912.348872634399 -0.591034267148 -912.899587617741 -0.550714983342 -912.902738235832 -0.003150618090 -912.944408793494 -0.041670557662 -912.950623810126 -0.006215016632 -912.951046914644 -0.000423104518 -912.951072930722 -0.000026016077 -912.951075811558 -0.000002880837 -912.951118052286 -0.000042240728 -912.951117972138 0.000000080148 -912.951118057115 -0.000000084977 -912.951118143911 -0.000000086796 -912.951118171150 -0.000000027238 -912.951118173793 -0.000000002643 -912.951118173803 -0.000000000010 -912.951118173823 -0.000000000020 -912.951118173808 0.000000000015 -912.951118174 19 9.096780937828e+02 -3.298302256226e+03 9.024414417768e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25665737. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25653529. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 2.51D+02 1.11D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 8.75D+01 1.79D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 6.39D-01 1.06D-01. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 1.01D-03 4.89D-03. 38 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 3.45D-07 7.74D-05. 8 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 3.33D-11 8.26D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 7.05D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 228 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.285 12.117 96.753 2.231 -1.613 43.297 214.124 61.377 219.623 8.125 0.959 68.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT347.900S Wed Jun 7 06:00:35 2017 -100.72462 -18.76776 -18.76175 -14.08391 -14.06806 -10.06767 -10.03615 -10.01489 -10.00315 -9.94565 -9.20307 -7.02917 -7.01527 -7.01469 -1.00544 -0.97140 -0.92033 -0.86818 -0.80719 -0.75530 -0.68378 -0.63191 -0.60981 -0.56197 -0.53071 -0.48178 -0.45650 -0.44130 -0.43422 -0.41403 -0.40331 -0.38571 -0.37346 -0.37194 -0.33565 -0.29219 -0.28730 -0.26026 -0.25660 -0.23929 -0.22912 -0.11269 -0.05430 -0.05136 0.03283 0.04102 0.06653 0.07341 0.09377 0.10498 0.12214 0.13021 0.15013 0.16001 0.19994 0.21099 0.21909 0.22910 0.23878 0.25318 0.27720 0.29638 0.31034 0.31361 0.32664 0.34991 0.36937 0.38651 0.39017 0.41233 0.43715 0.44765 0.49390 0.50308 0.52976 0.54186 0.58776 0.59842 0.61476 0.66091 0.68867 0.69155 0.70979 0.74898 0.76240 0.76509 0.78016 0.79533 0.81290 0.83993 0.86886 0.89760 0.94222 0.96445 0.99278 1.00334 1.06633 1.14238 1.18111 1.27489 1.30819 1.37693 1.62020 1.67781 5.87228 5.87532 5.88814 8.62570 22.27457 22.36567 22.45200 22.54494 22.65918 31.41485 31.44864 41.51240 41.53758 217.49893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C H H H H H -0.036040 -0.234393 -0.234271 -0.394589 -0.386632 0.493395 -0.396963 -0.722698 0.145432 0.189108 0.355646 0.265687 0.291171 0.297648 0.367500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O N N C C C C C -0.036040 -0.234393 -0.234271 -0.038943 -0.019133 0.493395 -0.131276 -0.133880 0.145432 0.189108 0.00000 1.28713997e+00 -5.29650032e-01 7.22343579e-01 1.11284863e+02 1.21168131e+01 9.67527938e+01 2.23060011e+00 -1.61327489e+00 4.32966838e+01 -8.3356 -0.6882 -0.0011 0.0003 0.0016 6.7082 42.9102 106.7977 162.6319 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 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 42.8781 106.7962 162.6295 177.4779 227.4060 278.0049 360.3760 483.3029 506.3303 539.8039 553.5580 635.2427 641.8800 673.6444 702.8496 718.8725 774.0692 827.3748 907.1238 928.2917 983.6603 1018.1674 1136.8994 1177.4966 1209.8407 1263.4140 1313.7347 1349.9902 1375.0635 1441.8070 1474.2790 1609.1151 1660.4618 1682.8838 3061.5669 3158.7833 3208.8585 3526.6478 3528.0795 6.2696 11.2975 7.7678 5.3373 3.9336 5.4769 11.8662 5.8496 7.8500 4.0233 7.6602 5.9149 1.6722 2.9901 2.2220 2.4529 1.9849 1.6160 1.7154 4.7302 2.7939 4.1890 1.1734 2.3132 2.8326 1.2653 1.9608 2.1371 1.9372 1.1396 2.9656 7.2776 6.7446 5.6831 1.0606 1.1069 1.0945 1.0766 1.0785 0.0068 0.0759 0.1210 0.0991 0.1199 0.2494 0.9080 0.8050 1.1857 0.6907 1.3830 1.4063 0.4059 0.7995 0.6467 0.7468 0.7007 0.6518 0.8317 2.4016 1.5928 2.5586 0.8936 1.8897 2.4428 1.1899 1.9939 2.2947 2.1581 1.3958 3.7978 11.1022 10.9562 9.4830 5.8573 6.5072 6.6399 7.8893 7.9097 5.6875 2.9635 3.7441 1.0442 1.4199 2.1551 23.9826 3.1912 11.5420 0.7952 10.4555 19.0604 38.0709 23.9139 83.3888 9.4533 129.6154 56.8117 7.1853 13.5769 9.6166 10.2681 13.0241 8.5074 22.3570 46.0804 70.8122 56.3502 58.4456 23.4814 55.6163 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