Gaussian 09 GINC-KIMIK2023 CBGUSER 000227241 EM64L-G09RevD.01 8-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 173.55539999999996 0 1 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6599.inp" -scrdir="/scratch/" chk=000227241.chk nprocshared=4 mem=7500MB #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 000227241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 9 10 4 10 15 5 6 7 13 8 14 9 16 9 17 11 12 18 19 20 1.7209 1.2254 1.3952 1.4017 1.018 1.3948 1.3949 1.395 1.0871 1.3948 1.0809 1.3949 1.087 1.3948 1.0872 1.4918 1.3367 1.0844 1.085 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 12 11 11 19 3 3 3 4 4 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 10 15 15 5 6 6 7 13 13 8 14 14 9 16 16 9 17 17 7 8 8 3 11 11 12 18 18 19 20 20 128.0315 114.7579 117.2105 119.9975 119.9938 120.0087 119.9909 120.8069 119.2022 119.9973 124.3586 115.6441 120.0005 119.1989 120.8006 119.9998 119.2692 120.731 120.0005 119.9966 120.0029 127.1299 121.2292 111.6408 120.5804 119.2387 120.1809 119.9567 122.6649 117.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 16 16 6 6 17 17 2 2 3 3 10 10 18 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 16 9 16 9 17 9 17 1 8 1 8 1 7 1 7 12 18 12 18 19 20 19 20 -179.9983 0.016 -0.0138 -179.9995 -0.0354 179.9999 179.9804 0.0157 -179.9905 0.0082 -0.0047 179.994 179.9858 -0.0112 0.0 -179.9969 0.0047 179.9973 -179.994 -0.0014 0.0047 -179.9999 -179.9981 -0.0027 -179.9991 0.0 0.0084 -179.9925 179.9944 -0.0047 -0.001 179.9999 -0.0093 179.9865 179.9578 -0.0464 179.9976 -0.0033 0.0019 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3866 LenP2D= 13341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.82D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.01302 0.01669 0.01712 0.01755 0.01923 0.02032 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02926 0.02926 0.12690 0.15580 0.16000 0.16000 0.16000 0.16006 0.16027 0.16123 0.18592 0.21864 0.22106 0.23019 0.23544 0.24741 0.25006 0.25326 0.28474 0.34098 0.35107 0.35157 0.35180 0.35431 0.35463 0.35600 0.35831 0.39504 0.42319 0.42892 0.44547 0.44820 0.46154 0.46480 0.46531 0.48650 0.56257 0.58867 0.86424 RFO step: Lambda=-1.19438381D-06. 1 2 3 0.00206945 0.00000458 0.00000000 0.00000245 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.44672 2.39879 2.68435 2.65059 1.93293 2.68849 2.68783 2.66161 2.07385 2.66609 2.06203 2.66230 2.06676 2.65948 2.06719 2.82948 2.56513 2.07783 2.06846 2.07198 2.24427 2.01375 2.02516 2.05060 2.14752 2.08506 2.10793 2.09732 2.07793 2.08910 2.08301 2.11108 2.07408 2.10399 2.10511 2.09174 2.09223 2.09921 2.07957 2.08516 2.11846 2.15602 2.15022 1.97695 2.11082 2.06719 2.10518 2.12960 2.08671 2.06688 3.14156 -0.00004 0.00005 -3.14155 -0.00083 -3.14077 3.14067 0.00073 3.14159 -0.00001 0.00000 3.14159 -3.14159 -0.00002 0.00000 3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14157 0.00002 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 0.00085 -3.14076 3.14080 -0.00082 3.14152 -0.00002 -0.00004 -3.14159 0.00014 -0.00034 -0.00001 -0.00027 0.00005 -0.00019 -0.00011 0.00010 -0.00001 0.00010 -0.00001 -0.00009 -0.00005 -0.00002 -0.00005 0.00005 -0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00004 0.00010 -0.00023 0.00013 -0.00005 0.00001 0.00004 0.00000 0.00014 -0.00014 -0.00008 0.00003 0.00005 -0.00016 0.00007 0.00009 -0.00009 -0.00007 0.00016 0.00014 -0.00008 -0.00006 0.00002 0.00003 -0.00005 -0.00011 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 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 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00021 -0.00022 -0.00007 -0.00020 -0.00006 -0.00015 -0.00018 0.00011 -0.00010 0.00005 -0.00006 -0.00013 -0.00012 -0.00012 -0.00012 0.00022 -0.00004 -0.00016 -0.00008 -0.00014 -0.00021 0.00008 0.00013 0.00048 -0.00051 0.00003 -0.00004 -0.00005 0.00010 0.00007 0.00032 -0.00038 -0.00002 0.00005 -0.00003 -0.00011 0.00009 0.00002 -0.00003 -0.00005 0.00008 -0.00023 0.00003 0.00020 0.00018 0.00004 -0.00021 -0.00016 0.00016 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00014 0.00013 -0.00015 0.00012 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 0.00014 0.00013 -0.00013 -0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00080 -0.00024 0.00008 -0.00058 0.00014 -0.00041 -0.00015 0.00020 0.00000 0.00024 -0.00001 -0.00019 -0.00011 -0.00003 -0.00013 -0.00003 -0.00011 0.00004 -0.00001 -0.00008 0.00022 -0.00035 0.00013 0.00012 -0.00063 0.00050 -0.00022 0.00000 0.00021 -0.00001 0.00073 -0.00072 -0.00042 0.00013 0.00029 -0.00073 0.00032 0.00042 -0.00049 -0.00038 0.00087 0.00080 -0.00045 -0.00034 0.00003 0.00017 -0.00020 -0.00068 0.00042 0.00026 0.00026 0.00029 -0.00016 -0.00012 0.00353 -0.00360 0.00394 -0.00319 0.00004 0.00005 0.00001 0.00001 -0.00002 0.00005 0.00001 0.00009 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00010 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00379 -0.00368 0.00331 0.00342 0.00032 0.00011 0.00021 0.00000 0.00059 -0.00046 0.00000 -0.00078 0.00008 -0.00056 -0.00033 0.00031 -0.00010 0.00029 -0.00007 -0.00032 -0.00023 -0.00015 -0.00025 0.00019 -0.00015 -0.00012 -0.00009 -0.00022 0.00000 -0.00026 0.00026 0.00060 -0.00114 0.00053 -0.00026 -0.00005 0.00031 0.00005 0.00105 -0.00111 -0.00044 0.00018 0.00026 -0.00084 0.00040 0.00044 -0.00052 -0.00043 0.00096 0.00056 -0.00043 -0.00015 0.00021 0.00021 -0.00042 -0.00084 0.00058 0.00026 0.00024 0.00028 -0.00016 -0.00012 0.00339 -0.00347 0.00379 -0.00307 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00005 0.00001 0.00009 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00009 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00365 -0.00355 0.00318 0.00329 0.00030 0.00010 0.00020 0.00000 3.44731 2.39833 2.68435 2.64981 1.93301 2.68794 2.68750 2.66192 2.07376 2.66638 2.06196 2.66198 2.06652 2.65933 2.06693 2.82967 2.56499 2.07771 2.06837 2.07176 2.24428 2.01349 2.02542 2.05120 2.14639 2.08559 2.10767 2.09727 2.07824 2.08915 2.08406 2.10997 2.07364 2.10417 2.10538 2.09090 2.09263 2.09965 2.07905 2.08472 2.11941 2.15658 2.14979 1.97680 2.11103 2.06740 2.10476 2.12876 2.08729 2.06714 -3.14139 0.00024 -0.00010 3.14152 0.00256 3.13894 -3.13872 -0.00234 -3.14155 0.00004 0.00001 -3.14159 3.14157 0.00003 0.00001 -3.14153 -0.00002 3.14159 3.14158 0.00000 -0.00001 -3.14158 3.14152 -0.00004 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00002 3.14157 -0.00280 3.13887 -3.13920 0.00247 -3.14136 0.00008 0.00015 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000080 0.008864 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.682168e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 9 10 4 10 15 5 6 7 13 8 14 9 16 9 17 11 12 18 19 20 1.8239 1.2694 1.4205 1.4026 1.0229 1.4227 1.4223 1.4085 1.0974 1.4108 1.0912 1.4088 1.0937 1.4073 1.0939 1.4973 1.3574 1.0995 1.0946 1.0964 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 12 11 11 19 3 3 3 4 4 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 10 15 15 5 6 6 7 13 13 8 14 14 9 16 16 9 17 17 7 8 8 3 11 11 12 18 18 19 20 20 128.5874 115.3794 116.0331 117.4908 123.0441 119.4651 120.7757 120.1677 119.0566 119.6964 119.3476 120.9559 118.8361 120.5498 120.6141 119.8479 119.876 120.2761 119.1505 119.4708 121.3787 123.5309 123.1983 113.2708 120.9409 118.4414 120.6178 122.0169 119.5596 118.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 16 16 6 6 17 17 2 2 3 3 10 10 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 16 9 16 9 17 9 17 1 8 1 8 1 7 1 7 12 18 12 18 19 20 19 -180.002 -0.0023 0.003 180.0027 -0.0476 180.0471 -180.0526 0.0421 -180.0003 -0.0003 0.0 -180.0001 180.0 -0.0011 -0.0003 -180.0013 0.0003 180.0001 180.0003 0.0001 0.0003 -180.0002 180.0014 0.0009 -180.0002 -0.0002 0.0001 180.0 -180.0001 -0.0001 0.0004 180.0004 0.0489 180.0475 -180.0454 -0.0468 -180.004 -0.0013 -0.0025 -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 0 173.55539999999996 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.849039 0.000000 5.905767 2.353690 0.000000 4.510528 3.003444 1.395239 0.000000 4.000090 4.382668 2.416204 1.394788 0.000000 3.999861 2.854707 2.416242 1.394884 2.416032 0.000000 2.703280 5.340840 3.690765 2.415888 1.394967 2.789704 0.000000 2.703143 4.179240 3.690748 2.415947 2.789829 1.394848 2.415956 0.000000 1.720907 5.258614 4.184860 2.789620 2.416088 2.415888 1.394884 1.394781 0.000000 6.858717 1.225364 1.401703 2.514214 3.752919 2.957962 4.927179 4.352226 5.167700 0.000000 8.228850 2.371145 2.394244 3.752661 4.777509 4.418566 6.083601 5.805908 6.515460 1.491763 0.000000 9.315148 2.808995 3.640033 4.932197 6.052691 5.378359 7.317549 6.770328 7.625383 2.457848 1.336693 0.000000 4.849764 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6.427640 4.608062 3.454333 2.178497 3.936816 1.093680 3.445819 2.179508 5.937088 6.987629 8.288144 2.497424 5.027949 4.636316 0.000000 2.927714 4.697250 4.666160 3.442050 3.914999 2.173622 3.443950 1.093908 2.174754 5.162895 6.655850 7.513376 5.012393 2.517050 5.499827 4.345457 0.000000 8.623468 3.390219 2.595123 4.006232 4.730710 5.014265 6.129672 6.348020 6.804644 2.240320 1.099538 2.138191 4.447835 4.953369 2.201115 6.835554 7.183471 0.000000 10.538851 3.986523 4.570749 5.941201 6.955096 6.559044 8.299817 7.969311 8.726365 3.496459 2.148516 1.094582 6.848338 6.102186 4.543895 9.122380 8.589421 2.497794 0.000000 9.550776 2.576816 4.060766 5.207550 6.466106 5.440814 7.668114 6.823896 7.803280 2.688547 2.124434 1.096444 6.660980 4.752505 4.457951 8.624902 7.266474 3.106971 1.882234 0.000000 3.3985885 0.3013581 0.2768127 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3849 LenP2D= 13221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -936.814654812504 -936.749793466547 0.064861345958 -936.973892777236 -0.224099310689 -936.989124516631 -0.015231739395 -937.062303929779 -0.073179413148 -937.065496578547 -0.003192648768 -937.066105020725 -0.000608442178 -937.066167102612 -0.000062081887 -937.066173462972 -0.000006360360 -937.066200094507 -0.000026631535 -937.066200055027 0.000000039481 -937.066200099362 -0.000000044336 -937.066200283067 -0.000000183704 -937.066200288493 -0.000000005427 -937.066200288768 -0.000000000275 -937.066200288835 -0.000000000067 -937.066200288833 0.000000000002 -937.066200288845 -0.000000000013 -937.066200289 18 9.342263895873e+02 -3.603915501778e+03 1.033128256382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 983040000 MDV= 928455455 LenX= 928455455 LenY= 928434278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.04441429e-01 -1.48360410e+00 -4.38972760e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046144891 0.009607836 0.000004904 0.011560677 0.056979594 -0.000015968 -0.006851834 -0.004335742 -0.000036678 -0.012117331 0.008254777 0.000019991 0.004375968 -0.010156077 -0.000003574 0.011921445 0.022219124 -0.000000143 0.004278398 -0.011148405 0.000007666 0.001996172 0.004939068 -0.000011265 -0.026685377 -0.005419507 -0.000002243 -0.013209559 -0.056296549 0.000061028 0.013147695 -0.003330887 -0.000028580 -0.019143751 0.002019961 0.000008198 -0.002333215 -0.006281527 -0.000000533 -0.011156324 -0.001228632 0.000000595 -0.005114987 -0.002500573 -0.000001683 0.004689640 -0.002785881 -0.000003216 0.002659573 0.004220758 0.000001011 0.000397321 -0.010043977 -0.000002646 -0.007607763 -0.002139274 0.000003432 0.003048360 0.007425914 -0.000000298 0.056979594 0.014105225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.078784512718 -937.078834909517 -0.000050396799 -937.078828919896 0.000005989621 -937.078836806719 -0.000007886822 -937.078836996682 -0.000000189963 -937.078837026681 -0.000000030000 -937.078837033600 -0.000000006919 -937.078837034617 -0.000000001016 -937.078837034678 -0.000000000061 -937.078837034684 -0.000000000006 -937.078837034677 0.000000000007 -937.078837035 11 9.334205070645e+02 -3.577581783387e+03 1.020453003597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 983040000 MDV= 928455455 LenX= 928455455 LenY= 928434278 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= 10440 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 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 -100.703368 -18.747319 -14.059258 -10.019138 -9.971077 -9.969075 -9.932582 -9.930011 -9.929384 -9.924655 -9.923457 -9.916671 -9.182382 -7.008129 -6.994409 -6.994098 -0.961095 -0.878177 -0.810721 -0.763574 -0.726364 -0.698153 -0.678603 -0.604730 -0.582399 -0.545502 -0.526643 -0.498743 -0.469972 -0.441631 -0.423734 -0.410850 -0.397753 -0.395958 -0.389367 -0.373633 -0.354521 -0.346961 -0.339363 -0.328083 -0.311238 -0.269619 -0.265460 -0.254772 -0.244846 -0.217952 -0.204353 -0.095098 -0.055684 -0.038330 -0.015428 0.024431 0.034133 0.089639 0.090640 0.102149 0.113360 0.129057 0.141821 0.147737 0.155815 0.168943 0.192939 0.204412 0.209165 0.229559 0.249878 0.252957 0.263437 0.270738 0.293207 0.299110 0.307204 0.318097 0.319000 0.321063 0.331997 0.349592 0.352927 0.355586 0.361424 0.379764 0.390982 0.395512 0.398032 0.414520 0.431828 0.440435 0.449612 0.456774 0.477852 0.478287 0.496604 0.522726 0.562692 0.571434 0.580405 0.600471 0.611169 0.621193 0.677766 0.687532 0.724053 0.746547 0.766147 0.776980 0.804400 0.829243 0.856591 0.875070 0.900883 0.906365 0.933032 0.949612 0.962904 1.014381 1.024737 1.076707 1.117415 1.133960 1.166349 1.187223 1.268124 1.307547 1.338026 1.393381 1.452442 1.707715 5.874472 5.905920 5.909151 8.804892 22.251754 22.339189 22.503092 22.515199 22.556032 22.608577 22.662978 22.676935 22.756517 31.490093 41.550463 217.706515 137.016901 29.117366 22.044525 15.958191 15.957127 15.956646 15.955355 15.954803 15.955161 15.954780 15.956459 15.954505 21.398091 20.479098 20.497543 20.497547 2.432408 2.117181 1.933552 2.259323 1.696170 1.616961 1.982036 1.798854 1.438149 1.605015 1.578887 1.317163 1.224409 1.739896 1.442741 1.328681 1.255214 1.261836 1.479248 1.923605 1.160991 1.791885 1.625030 1.405614 1.590079 2.382680 1.799065 1.583823 1.156027 2.383309 1.746326 1.628148 1.386979 1.635270 2.645334 1.973686 1.278331 1.811387 1.437108 1.252089 1.188564 1.803453 1.416675 1.438415 1.529806 1.470883 1.074635 1.122754 1.072575 1.856456 1.243637 1.524685 1.618050 1.288043 1.439405 1.735615 1.309424 1.396183 1.397867 1.498582 1.766270 1.572646 2.005910 1.455308 1.485297 2.208525 2.018243 1.490714 2.123602 2.479359 1.452656 2.124123 1.909599 2.429800 1.539581 2.074669 2.334143 2.530301 3.079511 2.107326 1.984500 2.934527 2.535796 2.738254 2.525905 3.222866 2.787812 2.567040 2.681011 2.957868 2.917606 2.837961 2.662840 2.927936 2.678441 2.829370 2.964413 2.920485 2.734268 2.905177 3.054724 3.049862 3.217219 2.611127 2.585108 2.606810 2.750795 2.816227 2.825005 3.601558 3.394383 5.075380 16.519397 16.515377 16.580191 34.859641 57.408577 57.406930 57.396049 57.402045 57.407560 57.392695 57.395618 57.396215 57.382501 80.071989 105.844765 561.917679 9.334205070645D+02 PT482.800S Mon Jan 8 03:03:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N C C C C C C C C C H H H H H H H H -0.008271 -0.226373 -0.469523 0.508392 -0.441206 -0.329869 -0.174424 -0.207408 -0.187407 0.226381 -0.252066 -0.491003 0.232305 0.316040 0.303076 0.253389 0.255561 0.211868 0.222988 0.257550 0.00000 -9.96907 -9.93258 -9.93001 -9.92938 -9.92465 -9.92346 -9.91667 -9.18238 -7.00813 -6.99441 -6.99410 -0.96110 -0.87818 -0.81072 -0.76357 -0.72636 -0.69815 -0.67860 -0.60473 -0.58240 -0.54550 -0.52664 -0.49874 -0.46997 -0.44163 -0.42373 -0.41085 -0.39775 -0.39596 -0.38937 -0.37363 -0.35452 -0.34696 -0.33936 -0.32808 -0.31124 -0.26962 -0.26546 -0.25477 -0.24485 -0.21795 -0.20435 -0.09510 -0.05568 -0.03833 -0.01543 0.02443 0.03413 0.08964 0.09064 0.10215 0.11336 0.12906 0.14182 0.14774 0.15581 0.16894 0.19294 0.20441 0.20917 0.22956 0.24988 0.25296 0.26344 0.27074 0.29321 0.29911 0.30720 0.31810 0.31900 0.32106 0.33200 0.34959 0.35293 0.35559 0.36142 0.37976 0.39098 0.39551 0.39803 0.41452 0.43183 0.44044 0.44961 0.45677 0.47785 0.47829 0.49660 0.52273 0.56269 0.57143 0.58041 0.60047 0.61117 0.62119 0.67777 0.68753 0.72405 0.74655 0.76615 0.77698 0.80440 0.82924 0.85659 0.87507 0.90088 0.90636 0.93303 0.94961 0.96290 1.01438 1.02474 1.07671 1.11741 1.13396 1.16635 1.18722 1.26812 1.30755 1.33803 1.39338 1.45244 1.70771 5.87447 5.90592 5.90915 8.80489 22.25175 22.33919 22.50309 22.51520 22.55603 22.60858 22.66298 22.67693 22.75652 31.49009 41.55046 217.70651 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 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 -100.70337 -18.74732 -14.05926 -10.01914 -9.97108 -9.96907 -9.93258 -9.93001 -9.92938 -9.92465 -9.92346 -9.91667 -9.18238 -7.00813 -6.99441 -6.99410 -0.96110 -0.87818 -0.81072 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-0.10713 -0.00678 0.00000 0.00253 -0.00001 -0.00001 0.00000 -0.05572 0.00002 0.00000 -0.00001 -0.00001 -0.00078 0.00032 -0.16474 -0.00008 -0.10495 -0.54735 0.60766 0.41735 0.22625 0.27686 -0.36722 -0.13336 0.26190 1.40939 0.12225 -0.47928 0.00023 0.22449 -0.15878 0.00031 0.12655 -0.11708 -0.00460 -0.43926 -0.00855 1.67368 0.10870 0.00457 -0.81209 -0.00101 -0.32804 0.14500 -0.18520 0.00212 0.22269 0.18297 -0.00392 -1.15946 -0.35636 -0.77156 0.09762 0.89655 2.14331 0.39436 0.70677 0.01056 -1.22061 0.31808 -0.42975 0.01610 -0.05655 0.00009 0.30525 0.01190 -0.00173 -0.20460 -0.17427 -0.93073 -0.11500 -0.75367 0.02721 0.42905 0.00512 0.34464 -0.04117 0.00916 0.20473 -0.50997 0.57148 0.82993 -1.73004 -1.57245 -0.11184 2.83177 -0.65742 -0.56720 0.16879 -0.01288 0.00001 -0.00526 -0.00525 -0.00467 -0.02339 -0.06972 -0.04210 -0.03563 0.00228 0.00239 0.08570 -0.00199 -0.01160 0.04319 0.01259 -0.00098 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97456 1.01043 1.08751 0.92829 1.78251 1.80255 1.80250 0.22887 0.22732 0.22792 0.66586 0.92088 0.91380 0.57893 0.95657 0.98285 1.13251 0.85919 0.97317 0.86024 1.31822 1.02887 1.03119 0.45636 0.21501 0.38838 1.15915 0.83109 0.82403 0.75949 0.97152 0.98678 1.15728 0.13363 0.16243 0.48612 1.17439 0.81414 0.76626 0.29707 0.81476 0.94839 0.80955 -0.10580 -0.21396 0.20037 1.17434 0.81412 0.74823 0.54845 0.91218 0.92001 0.79358 0.10890 0.15092 0.26310 1.17436 0.81409 0.75390 0.55137 0.93514 0.92630 0.76023 0.06059 0.12032 0.23156 1.17438 0.81411 0.75439 0.51317 0.92562 0.91942 0.77132 0.05293 0.02985 0.22814 1.17439 0.81407 0.75373 0.53453 0.91137 0.93969 0.76364 -0.03456 0.10745 0.23255 1.17449 0.81401 0.74935 0.64630 0.75502 0.94464 0.83664 -0.04174 -0.01178 0.25358 1.17454 0.81414 0.79359 0.22858 0.88631 0.85631 0.74525 0.08557 0.02627 0.16127 1.17444 0.81413 0.76232 0.47691 0.90787 0.92173 0.77283 0.02520 0.10089 0.27284 1.17450 0.81423 0.76526 0.59984 0.93934 0.96301 0.68499 0.12677 0.18173 0.22852 0.51460 0.25988 0.50319 0.18102 0.49776 0.19936 0.51146 0.23322 0.51100 0.23330 0.51471 0.27845 0.51207 0.26149 0.50520 0.24272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N C C C C C C C C C H H H H H H H H -0.059207 -0.263140 -0.471509 0.494836 -0.433827 -0.327848 -0.183333 -0.196846 -0.120510 0.228177 -0.229188 -0.478179 0.225513 0.315796 0.302879 0.255329 0.255702 0.206840 0.226439 0.252074 0.00000 -9.89758570e-01 -1.56779418e+00 -2.97356357e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5157 -3.9849 -0.0008 4.7126 -76.1777 -69.1964 -81.6718 5.7797 -0.0026 0.0000 -0.4957 6.4855 -5.9898 5.7797 -0.0026 0.0000 -193.8938 -21.6050 -0.0161 -19.8660 -25.9617 0.0158 -27.6177 -0.4108 -0.0054 -0.0039 -4081.6525 -424.7373 -87.4504 -60.6965 -0.2720 -34.0017 -0.0123 -0.0915 -0.0154 -752.0494 -780.2494 -102.2288 -0.0098 -0.0308 -21.1901 0 -937.078837 2.449E-9 1.666E-4 -0.3685555,4.8218442,-4.4532887,4.2970738,-0.0019388,0.0000022 C01 [X(C9H8Cl1N1O1)] -0.9897586 -1.5677942 -0.0002974 @ 0.000138976 0.000033131 -0.000000099 -0.000115638 -0.000334194 -0.000082933 -0.000319151 0.000265722 -0.000044513 0.000380951 -0.000210220 -0.000005700 -0.000237145 0.000102090 0.000000362 -0.000392924 -0.000277146 -0.000002778 0.000313626 0.000032850 0.000001595 0.000249347 0.000314759 -0.000000755 -0.000460040 -0.000159480 0.000000393 0.000427006 0.000255437 0.000204573 -0.000082887 -0.000039470 -0.000060024 0.000061806 0.000099196 -0.000005899 -0.000005760 0.000018807 -0.000000842 0.000100043 0.000086237 0.000003132 0.000028070 -0.000056715 -0.000008728 -0.000036039 0.000036347 -0.000000016 -0.000030982 -0.000042082 0.000000012 -0.000034075 -0.000000660 -0.000003919 0.000041382 -0.000069000 0.000007567 -0.000026566 -0.000055608 -0.000001428 173.55539999999996 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227241 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6411.inp" -scrdir="/scratch/" chk=000227241-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 000227241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 (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| 0.000430 0.000158 0.003380 0.001019 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.333399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.6294601438 144 332 144 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.018088 0.000000 6.058851 2.354938 0.000000 4.639861 2.990253 1.420497 0.000000 4.104932 4.391484 2.430555 1.422690 0.000000 4.116582 2.902657 2.498852 1.422336 2.457199 0.000000 2.795503 5.389851 3.733209 2.461388 1.408465 2.843150 0.000000 2.798750 4.260459 3.771511 2.449844 2.821114 1.410836 2.455634 0.000000 1.823926 5.317634 4.235100 2.815936 2.425415 2.438735 1.408830 1.407335 0.000000 7.057242 1.269385 1.402631 2.543734 3.778461 3.072404 4.994325 4.479356 5.257073 0.000000 8.426031 2.436098 2.422541 3.804552 4.814483 4.541681 6.151681 5.937551 6.606368 1.497293 0.000000 9.541297 2.892049 3.684436 4.996704 6.109721 5.513844 7.409592 6.924389 7.741608 2.484839 1.357412 0.000000 4.961035 4.908623 2.648258 2.190350 1.097436 3.454421 2.165536 3.918527 3.417688 4.048251 4.781394 6.131894 0.000000 4.981601 2.180304 2.742192 2.176011 3.443054 1.091178 3.934272 2.182859 3.434032 2.776691 4.266331 5.017008 4.353060 0.000000 6.527861 3.228922 1.022863 2.075953 2.538221 3.379311 3.944057 4.525754 4.734655 2.067116 2.485366 3.841645 2.306456 3.746850 0.000000 2.927681 6.427640 4.608062 3.454333 2.178498 3.936816 1.093680 3.445819 2.179509 5.937088 6.987629 8.288145 2.497424 5.027949 4.636316 0.000000 2.927714 4.697250 4.666160 3.442050 3.914998 2.173622 3.443950 1.093908 2.174753 5.162896 6.655850 7.513377 5.012393 2.517050 5.499827 4.345456 0.000000 8.623468 3.390218 2.595123 4.006233 4.730710 5.014265 6.129671 6.348020 6.804644 2.240320 1.099538 2.138191 4.447835 4.953369 2.201115 6.835554 7.183471 0.000000 10.538850 3.986522 4.570749 5.941201 6.955096 6.559044 8.299817 7.969311 8.726365 3.496459 2.148517 1.094582 6.848338 6.102186 4.543894 9.122381 8.589421 2.497795 0.000000 9.550775 2.576816 4.060766 5.207550 6.466106 5.440814 7.668114 6.823896 7.803280 2.688547 2.124435 1.096444 6.660981 4.752505 4.457950 8.624902 7.266474 3.106972 1.882234 0.000000 C9H8ClNO 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 0 173.55539999999996 AuxInfo=1/0/N:12,11,7,8,5,6,9,4,10,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClO1NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s3;s7;s8;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.3985889 0.3013581 0.2768127 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= 4278 NPrTT= 21596 LenC2= 3849 LenP2D= 13221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -936.840596756235 -936.678926964249 0.161669791986 -936.979355003176 -0.300428038927 -937.013179009785 -0.033824006610 -937.073173537525 -0.059994527739 -937.077899720580 -0.004726183055 -937.078662330769 -0.000762610189 -937.078725393962 -0.000063063194 -937.078731955458 -0.000006561495 -937.078816645263 -0.000084689806 -937.078816153316 0.000000491947 -937.078816750032 -0.000000596716 -937.078816843415 -0.000000093383 -937.078816874547 -0.000000031132 -937.078816877706 -0.000000003159 -937.078816877813 -0.000000000107 -937.078816877816 -0.000000000003 -937.078816878 17 9.334206065348e+02 -3.577582079450e+03 1.020453195894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 5.95D+02 1.81D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 8.24D+01 2.43D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 7.61D-01 1.85D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.01D-03 4.93D-03. 50 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.14D-07 4.54D-05. 10 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.04D-11 5.59D-07. 1 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 2.56D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.291 6.076 109.074 0.000 0.005 44.401 407.297 28.844 243.613 -0.003 0.024 62.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565S Mon Jan 8 03:06:00 2018 -100.70337 -18.74731 -14.05926 -10.01914 -9.97107 -9.96907 -9.93258 -9.93001 -9.92938 -9.92465 -9.92346 -9.91666 -9.18238 -7.00813 -6.99441 -6.99410 -0.96109 -0.87818 -0.81072 -0.76357 -0.72636 -0.69815 -0.67860 -0.60473 -0.58240 -0.54550 -0.52664 -0.49874 -0.46997 -0.44163 -0.42373 -0.41085 -0.39775 -0.39596 -0.38937 -0.37363 -0.35452 -0.34696 -0.33936 -0.32808 -0.31124 -0.26962 -0.26546 -0.25477 -0.24484 -0.21795 -0.20435 -0.09510 -0.05568 -0.03833 -0.01542 0.02443 0.03413 0.08964 0.09065 0.10215 0.11336 0.12906 0.14182 0.14774 0.15582 0.16896 0.19295 0.20441 0.20917 0.22956 0.24991 0.25296 0.26345 0.27076 0.29321 0.29912 0.30722 0.31811 0.31899 0.32107 0.33201 0.34960 0.35293 0.35558 0.36144 0.37977 0.39101 0.39551 0.39809 0.41451 0.43184 0.44044 0.44961 0.45678 0.47785 0.47829 0.49661 0.52272 0.56269 0.57143 0.58040 0.60048 0.61116 0.62119 0.67775 0.68753 0.72405 0.74655 0.76614 0.77698 0.80440 0.82925 0.85659 0.87507 0.90088 0.90637 0.93304 0.94961 0.96291 1.01439 1.02472 1.07672 1.11740 1.13396 1.16635 1.18723 1.26813 1.30755 1.33804 1.39338 1.45243 1.70772 5.87447 5.90592 5.90916 8.80489 22.25176 22.33919 22.50309 22.51520 22.55604 22.60858 22.66298 22.67694 22.75652 31.49009 41.55047 217.70652 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 Cl O N C C C C C C C C C H H H H H H H H -0.059206 -0.263169 -0.471599 0.494964 -0.433824 -0.327891 -0.183336 -0.196834 -0.120543 0.228253 -0.229208 -0.478164 0.225510 0.315783 0.302894 0.255327 0.255692 0.206844 0.226438 0.252071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.059206 -0.263169 -0.168705 0.494964 -0.208315 -0.012108 0.071990 0.058858 -0.120543 0.228253 -0.022365 0.000344 0.00000 -1.03398879e+00 1.53902772e+00 2.97322267e-04 2.34290662e+02 6.07574436e+00 1.09073633e+02 1.31095950e-04 4.56921452e-03 4.44014963e+01 -7.9878 -0.0031 -0.0026 -0.0004 2.5742 15.1372 47.9145 70.4671 108.1516 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 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 47.9140 70.4573 108.1497 110.2096 179.1020 228.5513 258.0430 321.3229 333.0601 364.8930 412.0269 442.2085 494.3233 534.7822 617.4559 631.2418 645.3261 687.2168 705.2253 780.7188 814.2586 827.3097 848.7759 910.1746 937.6708 978.5166 984.7255 992.9060 995.3465 1058.1155 1073.3233 1115.6900 1158.6273 1184.9014 1257.2823 1291.7775 1310.4393 1363.2053 1400.3147 1405.9536 1477.6425 1499.4936 1588.9955 1602.3461 1607.5315 1645.9481 3092.9440 3110.0078 3120.5747 3164.8681 3170.8490 3195.3791 3220.1860 3526.4678 5.9639 4.9757 5.6186 3.6065 3.4370 5.5074 9.6513 4.2784 4.5085 5.8624 3.0110 7.1754 2.2333 2.0629 6.2098 1.1977 5.1574 4.3770 3.4671 3.5800 1.4026 5.5800 1.4115 4.0941 1.3582 1.2189 1.3120 4.2435 1.2195 1.5989 2.6635 1.3410 2.9420 1.1142 2.1169 1.3029 1.4709 4.3533 4.5203 1.2309 2.3770 2.3130 8.8588 5.4704 4.3962 4.5428 1.0733 1.0800 1.0901 1.0913 1.0953 1.0956 1.1164 1.0762 0.0081 0.0146 0.0387 0.0258 0.0650 0.1695 0.3786 0.2603 0.2947 0.4599 0.3012 0.8267 0.3215 0.3476 1.3949 0.2812 1.2654 1.2179 1.0160 1.2856 0.5479 2.2502 0.5991 1.9983 0.7036 0.6876 0.7496 2.4649 0.7119 1.0547 1.8078 0.9835 2.3269 0.9217 1.9716 1.2810 1.4882 4.7664 5.2224 1.4335 3.0579 3.0642 13.1786 8.2752 6.6934 7.2511 6.0495 6.1545 6.2542 6.4403 6.4882 6.5907 6.8206 7.8854 0.3712 7.1687 1.7114 0.1202 0.3304 1.2528 0.0490 14.7260 0.0030 4.2079 0.0162 13.6900 21.4891 20.1899 0.8908 54.0827 3.9773 14.9217 1.4163 28.9741 42.2637 4.3813 65.0993 10.6183 1.0456 5.6833 2.1198 29.3286 86.9713 8.4763 49.6517 18.4457 77.2630 2.0371 20.8519 17.9796 5.3881 93.7099 11.0216 75.5972 92.3234 396.5964 51.8708 17.5233 41.4020 10.8371 10.3651 10.1925 14.6049 2.5710 2.9682 8.9778 7.3161 13.0396 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 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