Gaussian 09 GINC-KIMIK2080 CBGUSER 000286617 EM64L-G09RevD.01 16-Apr-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 198.99369999999993 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16628.inp" -scrdir="/scratch/" chk=000286617.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 000286617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 11 9 10 12 7 15 16 12 17 18 7 8 12 9 10 13 11 11 14 1.7199 1.72 1.2338 1.3673 1.0062 1.0297 1.3917 1.0028 1.0099 1.4312 1.4072 1.481 1.4386 1.3857 1.0933 1.3786 1.4082 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 12 12 17 7 7 8 4 4 6 6 6 10 1 1 7 2 2 8 9 9 10 3 3 5 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 15 16 16 17 18 18 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 5 6 6 122.2615 120.4307 117.3076 124.1551 118.9401 116.9047 119.297 119.3776 121.3254 121.8976 120.3819 117.7204 120.7665 120.1913 119.0422 119.0564 118.6869 122.2567 119.7313 118.7449 121.5238 118.4356 121.2279 120.3365 117.1216 123.5911 119.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 1 1 7 7 2 2 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 6 9 3 6 3 6 4 9 4 9 10 13 10 13 3 5 3 5 1 11 1 11 2 11 2 11 10 14 10 14 9 14 9 14 179.938 -0.0818 0.0666 -179.9531 -179.9883 0.0114 -0.0054 179.9944 179.9686 -0.0122 -0.0339 179.9853 0.0063 -179.9952 -179.9911 0.0074 -0.0453 179.955 179.9521 -0.0476 0.0295 -179.9699 -179.9894 0.0111 179.9996 0.0014 0.001 -179.9971 179.9969 -0.0022 -0.0037 179.9972 179.999 -0.0018 -0.0028 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3875 LenP2D= 13126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.50D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01015 0.01395 0.01579 0.01689 0.01799 0.01801 0.01836 0.01955 0.02025 0.02089 0.02124 0.02124 0.02142 0.02166 0.02231 0.12785 0.15476 0.16000 0.16003 0.16060 0.16201 0.18388 0.23753 0.24520 0.24895 0.25000 0.25014 0.25064 0.26924 0.28958 0.33165 0.34361 0.34402 0.36626 0.38346 0.38996 0.42692 0.43340 0.45253 0.46200 0.46481 0.46744 0.47593 0.47646 0.51057 0.52097 0.84174 0.85238 RFO step: Lambda=-3.04135120D-07. 1 2 0.00077524 0.00000059 0.00000036 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.45593 3.44726 2.42899 2.58987 1.92391 1.95078 2.61292 1.91915 1.92556 2.73815 2.68871 2.82453 2.71123 2.64155 2.06632 2.63671 2.67042 2.06463 2.09285 2.03102 2.15931 2.16888 2.03762 2.07669 2.08511 2.07678 2.12130 2.13312 2.11452 2.03554 2.11032 2.11610 2.05677 2.05573 2.06671 2.16074 2.09099 2.07458 2.11761 2.05704 2.10977 2.11637 2.07131 2.13680 2.07507 3.14051 -0.00102 -0.00168 3.13997 -3.13948 0.00219 0.00108 -3.14045 3.14045 -0.00120 -0.00156 3.13997 0.00099 -3.13945 -3.14017 0.00257 0.00413 -3.13753 -3.13789 0.00363 0.00068 -3.14094 -3.14085 0.00071 3.14159 -0.00020 -0.00112 3.14027 -3.14158 -0.00045 0.00005 3.14117 3.14107 -0.00005 -0.00032 -3.14144 0.00004 -0.00013 -0.00005 -0.00001 0.00001 0.00000 0.00005 0.00010 0.00005 -0.00001 0.00002 -0.00014 0.00009 0.00004 0.00004 0.00001 0.00011 0.00003 0.00004 0.00002 -0.00006 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00009 0.00000 0.00002 -0.00007 0.00005 0.00006 -0.00003 -0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00012 0.00002 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 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 -0.00008 0.00007 0.00004 0.00008 0.00001 -0.00002 -0.00008 0.00005 0.00003 -0.00007 -0.00013 -0.00004 0.00005 0.00005 0.00009 -0.00001 0.00000 0.00006 -0.00010 0.00013 -0.00003 -0.00003 -0.00014 0.00017 0.00011 -0.00002 -0.00009 0.00000 -0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00009 0.00010 -0.00019 0.00009 0.00002 -0.00011 0.00019 -0.00013 -0.00007 0.00033 -0.00003 -0.00030 0.00000 0.00001 0.00007 0.00007 -0.00003 -0.00012 0.00003 -0.00006 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00006 -0.00004 -0.00006 -0.00016 -0.00007 -0.00016 -0.00007 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00061 -0.00019 -0.00009 0.00001 0.00000 0.00020 0.00013 0.00007 0.00005 0.00018 -0.00022 0.00019 0.00002 0.00001 0.00001 0.00023 0.00003 0.00040 0.00006 -0.00046 0.00026 0.00003 -0.00028 -0.00012 0.00004 0.00008 -0.00027 0.00025 0.00002 0.00015 -0.00035 0.00019 0.00016 -0.00020 0.00004 0.00003 0.00007 -0.00009 0.00000 0.00006 -0.00006 -0.00002 0.00022 -0.00019 -0.00014 -0.00006 -0.00022 -0.00014 0.00145 0.00005 0.00077 -0.00063 -0.00003 -0.00012 -0.00005 -0.00013 0.00006 0.00028 0.00008 0.00030 0.00020 0.00166 0.00019 0.00165 -0.00001 0.00001 0.00007 0.00009 0.00009 0.00003 -0.00013 -0.00019 0.00001 -0.00001 -0.00001 -0.00003 -0.00011 -0.00009 -0.00005 -0.00003 -0.00014 -0.00054 -0.00014 -0.00001 0.00001 -0.00002 0.00012 0.00017 0.00011 -0.00001 0.00005 -0.00026 0.00025 0.00007 0.00010 -0.00001 0.00022 0.00010 0.00030 0.00019 -0.00049 0.00022 -0.00011 -0.00011 -0.00001 0.00002 -0.00001 -0.00027 0.00021 0.00006 0.00012 -0.00037 0.00025 0.00026 -0.00010 -0.00016 0.00011 0.00009 -0.00020 0.00019 -0.00006 -0.00013 0.00031 0.00019 -0.00050 -0.00014 -0.00005 -0.00016 -0.00007 0.00142 -0.00008 0.00080 -0.00069 0.00002 -0.00007 0.00000 -0.00008 0.00002 0.00023 0.00004 0.00024 0.00004 0.00159 0.00003 0.00158 -0.00002 -0.00002 0.00006 0.00006 0.00009 0.00003 -0.00011 -0.00017 -0.00001 -0.00002 -0.00001 -0.00002 -0.00010 -0.00009 -0.00004 -0.00003 3.45580 3.44672 2.42885 2.58985 1.92393 1.95076 2.61305 1.91932 1.92567 2.73813 2.68876 2.82427 2.71148 2.64162 2.06642 2.63671 2.67064 2.06473 2.09315 2.03121 2.15882 2.16910 2.03751 2.07658 2.08510 2.07680 2.12129 2.13285 2.11473 2.03560 2.11043 2.11573 2.05702 2.05599 2.06661 2.16059 2.09110 2.07467 2.11741 2.05723 2.10971 2.11624 2.07162 2.13699 2.07457 3.14038 -0.00106 -0.00184 3.13990 -3.13806 0.00211 0.00188 -3.14114 3.14047 -0.00127 -0.00156 3.13989 0.00102 -3.13922 -3.14013 0.00282 0.00417 -3.13594 -3.13786 0.00521 0.00066 -3.14096 -3.14079 0.00077 -3.14151 -0.00017 -0.00123 3.14011 -3.14158 -0.00047 0.00004 3.14115 3.14098 -0.00014 -0.00036 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000045 0.003377 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.399633e-07 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 5 5 6 6 6 7 8 8 9 10 11 9 10 12 7 15 16 12 17 18 7 8 12 9 10 13 11 11 14 1.8288 1.8242 1.2854 1.3705 1.0181 1.0323 1.3827 1.0156 1.019 1.449 1.4228 1.4947 1.4347 1.3978 1.0935 1.3953 1.4131 1.0926 -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 = 0.0001|-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 = 0.0|-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 7 7 15 12 12 17 7 7 8 4 4 6 6 6 10 1 1 7 2 2 8 9 9 10 3 3 5 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 15 16 16 17 18 18 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 5 6 6 119.9118 116.3689 123.7193 124.2676 116.747 118.9854 119.468 118.9905 121.5415 122.2189 121.153 116.628 120.9122 121.2435 117.8443 117.7846 118.4138 123.8015 119.8049 118.8648 121.3303 117.8599 120.8811 121.2589 118.6774 122.4297 118.8929 -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 = -0.0001|-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|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 15 15 16 16 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 1 1 7 7 2 2 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 6 9 3 6 3 6 4 9 4 9 10 13 10 13 3 5 3 5 1 11 1 11 2 11 2 11 10 14 10 14 9 14 9 179.9383 -0.0582 -0.0964 179.9072 -179.8787 0.1254 0.0616 -179.9343 179.9344 -0.069 -0.0896 179.907 0.0568 -179.8772 -179.9185 0.1475 0.2368 -179.7675 -179.7878 0.208 0.0391 -179.9628 -179.9576 0.0406 -180.0003 -0.0117 -0.0641 179.9245 -179.9991 -0.0259 0.0028 179.9759 179.9703 -0.0027 -0.0184 -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 0 198.99369999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.358035 0.000000 5.440396 6.340946 0.000000 2.983035 5.903946 2.624833 0.000000 6.483077 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97436 1.00984 1.08657 0.92954 1.79848 1.78918 1.80139 0.22718 0.22781 0.22757 0.87436 0.75753 0.90483 0.84626 0.64472 0.93518 0.74381 1.22406 0.97426 1.00998 1.08601 0.92553 1.79759 1.78926 1.80231 0.22729 0.22790 0.22760 0.86287 0.75769 0.91546 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-3.6933 -1.5604 5.6779 -4.1175 9.2648 -2.7366 -3.6933 -83.2463 -11.0093 -29.2431 -54.9174 -37.5596 -2.5493 -30.7080 -11.5933 -9.8790 11.0181 -1867.1317 -1495.9740 -203.5292 141.3384 28.7373 36.4760 138.2324 73.4915 182.4843 -583.9920 -364.0981 -305.1219 35.1194 11.9368 13.2635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.99369999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.559822 0.000000 5.508642 6.513407 0.000000 3.029090 6.048703 2.621117 0.000000 6.574132 5.456479 2.295600 4.289237 0.000000 4.136515 4.132127 2.438603 2.468856 2.478520 0.000000 2.801629 4.678597 2.892004 1.370498 3.787982 1.448965 0.000000 4.621068 2.795824 3.722003 3.747450 2.907057 1.422805 2.480368 0.000000 1.828801 4.085705 4.321503 2.443586 4.932357 2.453855 1.434722 2.792278 0.000000 4.089971 1.824210 4.891093 4.224570 4.304837 2.453936 2.854391 1.397848 2.405526 0.000000 2.778441 2.795269 5.159077 3.737067 5.174224 2.863591 2.496516 2.450535 1.395289 1.413123 0.000000 5.336195 5.336123 1.285368 2.907837 1.382700 1.494677 2.536310 2.546249 3.826227 3.828736 4.358248 0.000000 5.713480 2.881902 4.072894 4.657880 2.596754 2.198610 3.482665 1.093451 3.884872 2.139492 3.422457 2.792494 0.000000 2.904784 2.936651 6.230243 4.612138 6.242990 3.956144 3.481679 3.443190 2.169187 2.189268 1.092557 5.450792 4.321689 0.000000 2.543036 6.598430 3.559330 1.018091 5.307309 3.386930 2.075173 4.554330 2.643062 4.800033 4.035068 3.925884 5.533100 4.734321 0.000000 4.059824 6.590377 1.795295 1.032310 3.820201 2.618872 2.049554 4.029409 3.353409 4.787939 4.542828 2.477011 4.772027 5.495267 1.808046 0.000000 6.834922 4.814887 3.237413 4.906582 1.015572 2.717552 4.152562 2.610144 5.079500 3.954680 5.041914 2.127104 1.949698 6.053149 5.910677 4.597580 0.000000 7.387600 6.448177 2.467732 4.862667 1.018962 3.390194 4.586132 3.925507 5.825443 5.323120 6.160615 2.053854 3.571773 7.237373 5.867384 4.212462 1.752883 0.000000 0.6823306 0.6126966 0.3228211 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 21178 LenC2= 3858 LenP2D= 13020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.05D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -1374.21307817432 -1374.17095663885 0.042121535471 -1374.36903971689 -0.198083078035 -1374.31388502241 0.055154694476 -1374.45514177928 -0.141256756866 -1374.46792437074 -0.012782591468 -1374.46909099421 -0.001166623467 -1374.46927752326 -0.000186529047 -1374.46929384498 -0.000016321721 -1374.46929524853 -0.000001403554 -1374.46932174715 -0.000026498623 -1374.46932187906 -0.000000131906 -1374.46932173044 0.000000148619 -1374.46932195009 -0.000000219646 -1374.46932195355 -0.000000003459 -1374.46932195383 -0.000000000279 -1374.46932195387 -0.000000000045 -1374.46932195387 -0.000000000003 -1374.46932195 18 1.370487306769e+03 -4.940099269976e+03 1.348702769365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55121217e-01 -3.73441629e-01 1.23842932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021435258 0.042190996 -0.012190398 0.026945647 -0.041236749 0.007276036 -0.034675306 0.056934958 -0.010246997 -0.013196419 0.008164234 -0.000637398 0.008840515 -0.001186796 -0.000544505 -0.000875785 -0.000342589 0.000139101 0.001321336 0.004976263 -0.001336482 -0.006244282 -0.004554758 0.001722510 -0.027070265 -0.023322752 0.008196358 -0.011840597 0.024523071 -0.004716077 0.005331234 -0.009575448 0.001787867 0.014310141 -0.047740544 0.010023144 0.002396449 -0.000898258 -0.000050345 -0.000595832 0.000602259 -0.000091580 0.011369975 0.006442490 -0.002642814 0.002935771 -0.009657076 0.002007977 0.007064235 -0.010372196 0.001797142 -0.007452075 0.005052897 -0.000493538 0.056934958 0.016765271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1374.48424735389 -1374.48425159877 -0.000004244876 -1374.48425094997 0.000000648797 -1374.48425175829 -0.000000808321 -1374.48425177033 -0.000000012039 -1374.48425177218 -0.000000001853 -1374.48425177238 -0.000000000201 -1374.48425177239 -0.000000000009 -1374.48425177241 -0.000000000015 -1374.48425177 9 1.369752263666e+03 -4.908462521798e+03 1.333293215010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721621 -100.711056 -18.750749 -14.035597 -14.014271 -10.026049 -9.985532 -9.980290 -9.974835 -9.943597 -9.942146 -9.940293 -9.200549 -9.190012 -7.026193 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1.159280 1.196199 1.259239 1.338384 1.351138 1.447799 1.682980 5.857549 5.870504 5.890431 5.898670 5.903826 5.917446 8.768757 8.845829 22.218010 22.483643 22.522509 22.585047 22.655994 22.666019 22.760385 31.443204 31.497349 41.546025 217.663843 217.756299 137.016894 137.016904 29.117736 22.045699 22.045417 15.958343 15.956049 15.955452 15.956139 15.954372 15.954129 15.953923 21.398238 21.398184 20.479452 20.479032 20.497072 20.498004 20.497894 20.497524 2.436016 1.852863 2.115275 2.043943 2.646513 2.326367 2.003579 2.098968 1.636993 1.708360 1.765477 1.444950 1.427864 1.414170 1.783911 1.748657 1.573755 1.697852 1.128388 2.117845 1.369715 2.026970 1.850623 1.549419 1.874762 2.405468 2.405294 1.972886 1.834975 1.794916 2.421541 1.721362 1.707136 2.719881 1.735299 2.685060 1.983784 1.510458 1.466106 1.370104 2.032976 1.516647 1.295559 1.656273 1.502465 2.139657 1.625662 1.249583 1.854574 1.038377 1.275485 1.582644 1.272800 1.305885 1.477893 1.392546 1.815226 2.301228 1.423896 2.225708 2.097279 2.447758 1.638813 2.333087 2.499261 2.433457 2.239624 1.632349 2.442425 1.752413 2.549918 1.969876 2.778906 2.139912 3.118145 1.817200 2.200065 2.917694 3.192347 2.880218 3.198326 3.179698 2.827891 2.946132 2.574829 2.685348 2.812189 2.596018 2.908367 2.897305 2.921893 2.810031 3.005655 2.992760 3.070309 2.942115 3.105038 3.038374 3.103749 3.092047 3.244656 3.454137 2.924675 2.784490 3.088371 3.308340 3.603525 5.173416 16.518289 16.517617 16.555969 16.557418 16.555712 16.517940 34.838383 34.893336 57.413000 57.404349 57.405070 57.405580 57.393951 57.397481 57.383195 80.073765 80.071581 105.844333 561.884844 561.986437 1.369752263666D+03 PT634.900S 2018-04-16T09:32:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N C C C C C C C H H H H H H -0.002639 -0.012924 -0.300438 -0.672545 -0.652340 0.265704 0.403718 -0.276190 -0.329506 -0.212192 -0.238554 0.193717 0.213019 0.274786 0.308528 0.384197 0.316151 0.337507 0.00000 -10.02605 -9.98553 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1.35114 1.44780 1.68298 5.85755 5.87050 5.89043 5.89867 5.90383 5.91745 8.76876 8.84583 22.21801 22.48364 22.52251 22.58505 22.65599 22.66602 22.76039 31.44320 31.49735 41.54602 217.66384 217.75630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72162 -100.71106 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0.04874 -0.00200 0.29059 -0.14772 0.51233 -0.00652 -0.19717 0.03621 -0.41632 0.29169 -0.00248 0.12297 0.00102 -0.09150 0.00044 -0.01598 0.19530 -0.16855 -0.00195 0.14494 0.12916 0.24159 -0.01242 0.00358 -0.03482 0.82858 -0.38024 -0.68179 0.00337 -0.89114 0.44833 1.70229 -0.00477 -0.00757 0.17108 1.25335 0.89096 0.28564 0.55971 0.20184 0.68329 0.27586 -0.44795 0.29543 0.00585 -0.40762 -0.23616 0.09796 0.52943 -0.01083 -0.24434 0.00001 -0.00019 0.00931 -0.00125 0.03135 -0.00565 -0.08125 -0.00313 -0.04853 0.04894 -0.02014 0.03012 0.00232 0.01492 -0.01785 -0.03126 -0.00292 -0.01648 -0.01642 -0.00075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97469 1.01019 1.08761 0.93405 1.79812 1.78785 1.80147 0.22763 0.22844 0.22790 0.86454 0.73387 0.90187 0.87542 0.67805 0.95555 0.74383 1.22402 0.97461 1.01031 1.08788 0.92952 1.79693 1.78816 1.80242 0.22775 0.22848 0.22788 0.84944 0.73715 0.91333 0.85006 0.69040 0.97634 1.13248 0.85926 0.96377 0.87721 1.21854 1.09997 1.06882 0.40124 0.30127 0.41429 1.15907 0.83129 0.81830 0.76935 1.02870 0.96697 1.15378 0.25767 0.18471 0.49602 1.15910 0.83131 0.82346 0.73461 0.99100 0.98244 1.17401 0.23897 0.18706 0.51498 1.17425 0.81402 0.74537 0.44494 0.87998 0.89393 0.85695 -0.04759 -0.23026 0.22903 1.17440 0.81392 0.76492 0.33400 0.89956 0.87559 0.79084 -0.16384 -0.04754 0.15238 1.17434 0.81400 0.74866 0.53772 0.90946 0.92677 0.78968 0.01769 0.11783 0.23227 1.17441 0.81396 0.73822 0.69653 0.88478 0.79735 0.87273 -0.02168 0.06207 0.25772 1.17441 0.81404 0.73895 0.66415 0.89054 0.79839 0.86811 -0.02479 -0.00912 0.24082 1.17437 0.81405 0.75457 0.51525 0.95751 0.88355 0.78116 0.16712 0.01105 0.19904 1.17456 0.81403 0.79122 0.22805 0.90496 0.83019 0.74285 0.11933 0.03712 0.15737 0.51607 0.26973 0.50680 0.21246 0.48846 0.19692 0.46050 0.15237 0.49459 0.18018 0.48625 0.17017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N C C C C C C C H H H H H H -0.055098 -0.058509 -0.336855 -0.665869 -0.636943 0.239377 0.405760 -0.268413 -0.276096 -0.155494 -0.257693 0.200324 0.214208 0.280738 0.314628 0.387131 0.325233 0.343571 0.00000 -5.10217746e-01 -5.38255468e-01 1.82586423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2968 -1.3681 0.4641 1.9414 -83.3516 -77.2078 -85.8571 10.3521 -3.0999 -3.6282 -1.2128 4.9310 -3.7183 10.3521 -3.0999 -3.6282 -87.7549 -14.3469 -28.8071 -57.3132 -40.7134 -1.5198 -32.2020 -12.1757 -9.2701 11.8046 -1919.1078 -1595.9748 -208.6145 161.1214 24.4968 53.0412 147.2252 72.5300 192.1935 -616.9103 -374.8988 -322.2075 38.4897 10.8310 17.6632 0 -1374.4842518 7.758E-9 6.646E-5 -0.9016582,3.6661043,-2.7644461,7.6965132,-2.3047109,-2.6974736 C01 [X(C7H6Cl2N2O1)] -0.5102177 -0.5382555 0.1825864 @ 0.000036416 0.000025005 -0.000012249 -0.000062249 0.000110600 -0.000018767 0.000060795 -0.000015760 0.000019455 -0.000003782 -0.000112771 0.000027147 0.000124203 -0.000013753 -0.000000207 -0.000178776 -0.000041563 0.000042916 -0.000031666 0.000018362 -0.000004290 0.000063941 0.000025052 -0.000003546 0.000053517 -0.000010276 -0.000004700 0.000094484 -0.000230773 0.000049257 -0.000022203 0.000111397 -0.000026768 -0.000023444 0.000167657 -0.000095218 -0.000062410 -0.000015278 0.000001680 0.000031771 0.000004914 -0.000003570 -0.000050612 0.000036260 -0.000004660 -0.000010539 0.000037821 -0.000013560 0.000031925 -0.000098782 0.000042060 -0.000051371 0.000001886 0.000005019 198.99369999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000286617 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.99369999999993 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17095.inp" -scrdir="/scratch/" chk=000286617-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 000286617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000070 0.015356 0.003302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.062992e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.9327711569 148 336 148 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.99369999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.559822 0.000000 5.508642 6.513407 0.000000 3.029090 6.048703 2.621117 0.000000 6.574133 5.456479 2.295600 4.289236 0.000000 4.136516 4.132128 2.438602 2.468855 2.478520 0.000000 2.801629 4.678598 2.892003 1.370497 3.787982 1.448965 0.000000 4.621068 2.795824 3.722003 3.747450 2.907057 1.422805 2.480369 0.000000 1.828802 4.085705 4.321503 2.443585 4.932357 2.453855 1.434723 2.792278 0.000000 4.089971 1.824211 4.891092 4.224569 4.304836 2.453936 2.854391 1.397847 2.405526 0.000000 2.778441 2.795270 5.159077 3.737067 5.174224 2.863591 2.496516 2.450535 1.395289 1.413123 0.000000 5.336196 5.336123 1.285368 2.907837 1.382699 1.494677 2.536311 2.546249 3.826228 3.828736 4.358249 0.000000 5.713481 2.881903 4.072894 4.657880 2.596754 2.198611 3.482666 1.093451 3.884872 2.139493 3.422458 2.792494 0.000000 2.904784 2.936651 6.230242 4.612137 6.242989 3.956143 3.481680 3.443189 2.169186 2.189268 1.092557 5.450792 4.321689 0.000000 2.543036 6.598431 3.559330 1.018092 5.307309 3.386929 2.075172 4.554330 2.643063 4.800033 4.035068 3.925885 5.533101 4.734321 0.000000 4.059825 6.590378 1.795295 1.032310 3.820201 2.618872 2.049554 4.029410 3.353409 4.787939 4.542828 2.477012 4.772027 5.495266 1.808046 0.000000 6.834922 4.814888 3.237412 4.906582 1.015571 2.717553 4.152562 2.610145 5.079500 3.954680 5.041915 2.127104 1.949698 6.053149 5.910678 4.597580 0.000000 7.387601 6.448178 2.467732 4.862668 1.018963 3.390195 4.586133 3.925508 5.825444 5.323121 6.160615 2.053854 3.571773 7.237373 5.867385 4.212463 1.752882 0.000000 C7H6Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.99369999999993 AuxInfo=1/0/N:8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s1s7;s2s8;s9s10;s3s5s6;s8;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.6823306 0.6126966 0.3228211 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= 21178 LenC2= 3858 LenP2D= 13020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.05D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -1374.24652269827 -1373.60220182354 0.644320874728 -1374.15917270247 -0.556970878933 -1374.46247963453 -0.303306932063 -1374.46969349609 -0.007213861552 -1374.48250306764 -0.012809571551 -1374.48368297256 -0.001179904923 -1374.48413838555 -0.000455412991 -1374.48421852890 -0.000080143342 -1374.48424071505 -0.000022186156 -1374.48424741411 -0.000006699063 -1374.48424917577 -0.000001761653 -1374.48424884143 0.000000334335 -1374.48424934822 -0.000000506792 -1374.48424939791 -0.000000049687 -1374.48424943259 -0.000000034679 -1374.48424943423 -0.000000001636 -1374.48424943434 -0.000000000113 -1374.48424943436 -0.000000000018 -1374.48424943433 0.000000000025 -1374.48424943 20 1.369752182497e+03 -4.908462230320e+03 1.333293027232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 4.24D+02 1.41D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 9.39D+01 1.90D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 6.55D-01 1.54D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.08D-03 3.84D-03. 47 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 2.38D-07 5.63D-05. 10 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 1.68D-11 5.94D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 2.36D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.124 -4.227 154.816 0.027 -0.033 43.078 298.033 -30.782 327.617 0.150 -0.111 60.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.300S 2018-04-16T09:34:49.000+02:00 -100.72162 -100.71106 -18.75075 -14.03560 -14.01427 -10.02605 -9.98553 -9.98029 -9.97484 -9.94360 -9.94215 -9.94030 -9.20055 -9.19002 -7.02619 -7.01592 -7.01259 -7.01236 -7.00181 -7.00181 -0.96166 -0.86853 -0.84298 -0.81779 -0.79572 -0.75937 -0.70593 -0.66855 -0.61467 -0.56663 -0.55174 -0.51493 -0.49847 -0.48138 -0.45825 -0.43159 -0.42085 -0.40914 -0.39809 -0.37492 -0.36551 -0.36163 -0.34974 -0.32974 -0.30290 -0.29087 -0.27817 -0.26855 -0.24510 -0.24273 -0.22596 -0.19166 -0.09125 -0.04646 -0.04330 -0.00687 -0.00342 0.03701 0.08249 0.08900 0.09708 0.12249 0.14645 0.15816 0.16015 0.18159 0.19611 0.21566 0.23252 0.23850 0.24595 0.26329 0.28519 0.28593 0.32169 0.32771 0.34137 0.35156 0.35678 0.36274 0.37348 0.38096 0.38676 0.39623 0.40868 0.42124 0.42814 0.43329 0.44619 0.48354 0.49073 0.50614 0.51660 0.53634 0.55192 0.55829 0.58958 0.61362 0.62992 0.66427 0.66885 0.69481 0.69667 0.70432 0.73376 0.75819 0.78073 0.81053 0.83957 0.84774 0.89754 0.90796 0.92203 0.93552 0.99622 1.01816 1.03971 1.04563 1.10541 1.11882 1.14574 1.15929 1.19621 1.25923 1.33836 1.35113 1.44781 1.68296 5.85755 5.87049 5.89042 5.89869 5.90380 5.91745 8.76875 8.84582 22.21801 22.48364 22.52251 22.58505 22.65599 22.66602 22.76038 31.44320 31.49735 41.54602 217.66384 217.75630 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N C C C C C C C H H H H H H -0.055122 -0.058509 -0.336832 -0.665900 -0.636945 0.239370 0.405768 -0.268460 -0.275988 -0.155499 -0.257717 0.200261 0.214229 0.280759 0.314632 0.387134 0.325237 0.343579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N N C C C C C C C -0.055122 -0.058509 -0.336832 0.035866 0.031871 0.239370 0.405768 -0.054230 -0.275988 -0.155499 0.023042 0.200261 0.00000 -3.35902441e-01 -6.85961023e-01 4.51774406e-03 1.49123516e+02 -4.22722662e+00 1.54815957e+02 2.71268944e-02 -3.25083437e-02 4.30784212e+01 -27.3568 -7.1703 -0.0011 0.0017 0.0019 2.4235 6.2615 101.5866 129.0705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.3167 101.5865 129.0699 166.3659 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