Gaussian 09 GINC-KIMIK2035 CBGUSER 000248048 EM64L-G09RevD.01 28-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 171.51809999999995 0 1 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14728.inp" -scrdir="/scratch/" chk=000248048.chk nprocshared=4 mem=7GB #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 000248048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 16 14 14 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 7 7 9 9 10 11 10 8 6 6 8 11 13 7 8 9 10 12 11 14 1.7073 1.2054 1.2236 1.2105 1.4701 1.3703 1.0284 1.4735 1.4548 1.3813 1.4131 1.104 1.3865 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 3 3 4 6 6 8 2 2 5 7 7 10 1 1 9 5 5 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 4 7 7 8 9 9 5 7 7 10 12 12 9 11 11 10 14 14 123.7629 116.0129 120.2242 125.3946 115.764 118.8415 118.7543 118.7682 122.4775 114.5144 132.0684 113.4172 119.9515 120.1569 119.8915 119.5 119.5105 120.9896 119.4013 118.9646 121.6341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 3 3 4 4 6 6 9 9 6 6 8 8 7 7 12 12 1 1 9 9 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 7 2 7 10 14 10 14 8 9 8 9 2 5 2 5 10 12 10 12 1 11 1 11 5 14 5 14 -179.9969 -0.0011 0.0041 179.9999 0.0004 -179.9997 179.9994 -0.0007 179.9859 -0.0146 -0.0078 179.9917 -0.0044 -179.9993 179.9961 0.0013 179.9998 -0.0007 -0.0008 179.9987 -179.999 0.0 0.0015 -179.9995 179.9992 -0.0007 0.0002 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2701 LenP2D= 9693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.01077 0.01296 0.01487 0.01539 0.01939 0.02051 0.02122 0.02171 0.02197 0.09700 0.15243 0.15747 0.16039 0.17377 0.21855 0.23772 0.24665 0.24967 0.25001 0.25370 0.26110 0.29366 0.31941 0.33341 0.33617 0.35771 0.38006 0.42424 0.43206 0.45729 0.47964 0.51424 0.71791 0.96807 1.01795 RFO step: Lambda=-5.09407605D-05 EMin= 7.19555434D-03 1 2 3 0.00221678 0.00000418 0.00000000 0.00000375 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.41821 2.37742 2.45737 2.43112 2.74323 2.58719 1.94119 2.80356 2.78382 2.63583 2.67877 2.06925 2.62775 2.06506 2.21917 1.96547 2.09855 2.17076 2.04138 2.07104 2.10065 2.03515 2.14738 2.06243 2.28796 1.93280 2.10321 2.05744 2.12253 2.10400 2.08985 2.08933 2.07449 2.06233 2.14637 -3.14143 -0.00010 0.00018 3.14152 0.00004 -3.14155 -3.14158 0.00002 -3.13910 0.00251 -0.00291 3.13870 -0.00019 -3.14148 3.14139 0.00010 3.14153 -0.00002 -0.00005 3.14159 -3.14158 -0.00002 -0.00004 3.14153 3.14159 -0.00001 0.00002 -3.14158 -0.00126 -0.00123 -0.00164 -0.00205 0.00058 0.00027 -0.00020 -0.00105 0.00072 0.00059 -0.00004 -0.00022 -0.00011 0.00000 -0.00041 0.00041 0.00000 -0.00120 0.00046 0.00074 0.00033 0.00053 -0.00086 -0.00030 -0.00029 0.00059 0.00035 0.00008 -0.00042 -0.00009 -0.00019 0.00028 0.00005 0.00015 -0.00021 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00027 0.00025 0.00025 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00514 -0.00193 -0.00270 -0.00293 0.00184 0.00093 -0.00046 -0.00425 0.00159 0.00136 -0.00043 -0.00045 -0.00048 0.00013 -0.00252 0.00297 -0.00045 -0.00436 0.00133 0.00306 0.00084 0.00275 -0.00359 -0.00190 -0.00154 0.00344 0.00113 0.00125 -0.00238 -0.00052 -0.00099 0.00151 0.00004 0.00140 -0.00144 -0.00045 0.00028 -0.00054 0.00019 -0.00012 -0.00012 -0.00002 -0.00002 -0.00268 -0.00281 0.00258 0.00246 0.00044 -0.00042 0.00057 -0.00028 0.00027 0.00020 0.00014 0.00007 -0.00004 0.00005 0.00004 0.00013 0.00002 0.00002 -0.00007 -0.00007 -0.00514 -0.00193 -0.00270 -0.00294 0.00184 0.00093 -0.00046 -0.00424 0.00159 0.00136 -0.00043 -0.00045 -0.00048 0.00013 -0.00252 0.00297 -0.00045 -0.00436 0.00132 0.00305 0.00084 0.00275 -0.00359 -0.00190 -0.00154 0.00344 0.00113 0.00125 -0.00238 -0.00052 -0.00099 0.00150 0.00004 0.00140 -0.00144 -0.00045 0.00028 -0.00054 0.00019 -0.00012 -0.00012 -0.00002 -0.00002 -0.00268 -0.00280 0.00258 0.00245 0.00044 -0.00042 0.00057 -0.00028 0.00027 0.00020 0.00014 0.00007 -0.00004 0.00005 0.00004 0.00013 0.00002 0.00002 -0.00007 -0.00007 3.41307 2.37549 2.45467 2.42818 2.74508 2.58812 1.94074 2.79931 2.78541 2.63719 2.67834 2.06880 2.62727 2.06519 2.21664 1.96844 2.09810 2.16639 2.04270 2.07409 2.10150 2.03790 2.14379 2.06053 2.28642 1.93624 2.10434 2.05870 2.12015 2.10349 2.08886 2.09084 2.07453 2.06373 2.14493 3.14130 0.00018 -0.00036 -3.14148 -0.00008 3.14152 3.14159 0.00000 3.14141 -0.00029 -0.00033 3.14115 0.00025 3.14129 -3.14122 -0.00019 -3.14139 0.00017 0.00009 -3.14153 3.14157 0.00003 0.00001 -3.14153 -3.14158 0.00001 -0.00005 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002048 0.000526 0.006690 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547513e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 7 7 9 9 10 11 10 8 6 6 8 11 13 7 8 9 10 12 11 14 1.8088 1.2581 1.3004 1.2865 1.4517 1.3691 1.0272 1.4836 1.4731 1.3948 1.4175 1.095 1.3905 1.0928 -DE/DX = -0.0013|-DE/DX = -0.0012|-DE/DX = -0.0016|-DE/DX = -0.002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-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 8 8 11 3 3 4 6 6 8 2 2 5 7 7 10 1 1 9 5 5 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 4 7 7 8 9 9 5 7 7 10 12 12 9 11 11 10 14 14 127.149 112.613 120.238 124.3751 116.9625 118.6616 120.3586 116.6057 123.0358 118.1684 131.0904 110.7411 120.5049 117.8829 121.6122 120.5505 119.7396 119.7099 118.8593 118.163 122.9777 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 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 11 11 13 13 8 8 13 13 3 3 4 4 6 6 9 9 6 6 8 8 7 7 12 12 1 1 9 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 7 2 7 10 14 10 14 8 9 8 9 2 5 2 5 10 12 10 12 1 11 1 11 5 14 5 180.0092 -0.0055 0.0105 -180.0042 0.0024 180.0027 180.001 0.0012 180.1431 0.144 -0.1666 179.8343 -0.0107 180.0065 -180.0117 0.0055 -180.0037 -0.0013 -0.0028 -180.0003 180.0005 -0.0009 -0.0021 -180.0035 -180.0003 -0.0005 0.0011 -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 = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 0 171.51809999999995 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.767979 0.000000 5.160658 4.206422 0.000000 6.238386 2.721777 2.162903 0.000000 3.948679 2.254911 4.732857 4.221696 0.000000 5.151892 2.997718 1.223558 1.210502 3.811126 0.000000 3.982660 2.433018 2.288145 2.314595 2.444902 1.473497 0.000000 4.575345 1.205420 3.601377 2.765659 1.470059 2.519960 1.454834 0.000000 2.699594 3.642724 2.672343 3.545243 2.786859 2.457313 1.381328 2.486522 0.000000 1.707343 4.061711 4.085223 4.731782 2.380272 3.761330 2.419478 2.868026 1.413067 0.000000 2.677612 3.530179 4.931130 5.001832 1.370319 4.289852 2.816624 2.505582 2.436545 1.386519 0.000000 2.853423 4.575125 2.350134 3.870423 3.890581 2.666471 2.158477 3.484727 1.103979 2.184125 3.430920 0.000000 4.763790 2.427395 5.643987 4.851281 1.028432 4.634070 3.369075 2.131869 3.815130 3.315686 2.086688 4.918940 0.000000 2.858032 4.388084 6.009998 6.081266 2.133187 5.390625 3.917334 3.489379 3.443879 2.176053 1.100790 4.350822 2.422239 0.000000 1.6640879 0.6693315 0.4773366 -14.09685 -10.04542 -10.01190 -10.00091 -9.99008 -9.97663 -9.22419 -7.04990 -7.03556 -7.03542 -1.17961 -1.01770 -1.00731 -0.92453 -0.86158 -0.80725 -0.72761 -0.68479 -0.63994 -0.57748 -0.53415 -0.51906 -0.51091 -0.49313 -0.48064 -0.44509 -0.43797 -0.42722 -0.40753 -0.38226 -0.38108 -0.33409 -0.31094 -0.30406 -0.27660 -0.27165 -0.25059 -0.23085 -0.22878 -0.14257 -0.08730 -0.05830 -0.02077 0.02721 0.05147 0.06775 0.07972 0.11513 0.12932 0.15272 0.18235 0.19192 0.21517 0.22600 0.23850 0.25321 0.26329 0.27848 0.28018 0.30049 0.31291 0.32696 0.34826 0.36264 0.36726 0.38820 0.39133 0.43423 0.45004 0.49015 0.50833 0.50840 0.53747 0.54408 0.54820 0.55570 0.58374 0.63409 0.65567 0.66987 0.67797 0.69228 0.70691 0.73346 0.73355 0.77571 0.77782 0.78307 0.80777 0.84649 0.89072 0.93185 0.95143 0.97329 1.00880 1.04173 1.10425 1.17482 1.27284 1.33775 1.35446 1.57435 1.69975 1.80428 5.83728 5.86785 5.87018 8.83008 22.21642 22.46345 22.54239 22.57306 22.68241 31.33197 31.40466 41.46965 41.54641 41.59631 217.74840 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 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 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-0.00888 0.04721 0.03268 0.00792 -0.00398 0.00248 -0.00927 -0.00205 0.01893 0.00219 0.00135 0.00048 0.00885 0.00016 0.00034 0.00036 0.00026 0.00046 0.00235 0.00188 0.00388 0.00302 -0.00008 0.00000 0.00442 0.00016 0.00000 -0.00100 -0.00775 -0.02404 0.00869 -0.01856 -0.00643 0.00348 -0.00320 -0.00942 0.00352 0.02407 0.05237 -0.00183 0.00000 -0.01773 -0.08568 0.00289 0.00001 -0.09959 0.12717 -0.04169 -0.00002 0.00000 0.03713 0.00000 0.00002 -0.03427 -0.04453 -0.07840 0.00001 0.00000 -0.00001 -0.00001 0.22513 -0.10385 0.00011 -0.48617 -0.75727 0.23850 0.04927 -0.35951 0.44077 0.85368 0.00005 -0.42604 -1.78698 0.59018 -0.14538 -0.00025 1.32666 0.00034 -1.16865 -0.63207 0.35080 -0.00030 0.25070 0.00024 0.78840 0.38987 0.50640 -2.29822 0.34748 0.02268 0.70350 -0.00049 -0.03650 -2.12039 0.42775 0.14448 0.00022 1.56698 -0.00138 0.06859 -0.77735 1.11729 0.06043 -0.47918 -0.00044 0.14815 -0.95136 -1.01960 0.83886 1.70561 0.55102 0.93356 -1.14005 0.74186 -1.89219 -2.70918 0.94004 -2.11478 -1.26767 0.50389 -0.05314 -0.09801 0.00000 0.09489 0.09019 -0.31982 -0.16504 -0.12924 0.11707 -0.01009 0.02454 -0.02133 -0.13826 -0.03631 -0.02716 -0.01487 -0.06605 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22404 0.97446 1.00972 1.09052 0.92846 1.78935 1.79656 1.80303 0.22772 0.22714 0.22737 0.76113 0.85248 0.92640 0.63451 0.79619 0.95852 1.13244 0.85920 0.97348 0.84189 1.20526 1.17974 1.02779 0.30619 0.29359 0.35319 1.13259 0.85895 0.97966 0.91162 1.37199 0.91934 1.06222 0.43702 0.16656 0.36359 1.13262 0.85887 0.98714 0.90719 1.06919 1.24560 1.02963 0.23865 0.32920 0.33959 1.15928 0.83100 0.84070 0.73435 0.98322 0.99933 1.10268 0.07640 0.19978 0.44242 1.15947 0.83053 0.90046 0.55190 1.01154 0.98414 0.99722 0.15388 0.06978 0.29244 1.17427 0.81403 0.76129 0.36187 0.83241 0.89520 0.88261 -0.05977 -0.07901 0.24278 1.17444 0.81401 0.79242 0.17615 0.82056 0.92158 0.79120 0.07137 0.14466 0.15656 1.17442 0.81397 0.76151 0.54100 0.91049 0.98218 0.71335 -0.08268 0.16052 0.17638 1.17420 0.81412 0.74123 0.60484 0.85885 0.89771 0.89577 -0.08220 -0.05991 0.26803 1.17440 0.81412 0.76408 0.48288 0.90309 0.91603 0.76328 0.12320 0.06460 0.18394 0.49574 0.19108 0.48232 0.16350 0.50535 0.21403 6.6867 2.1594 0.0006 7.0268 -77.9175 -68.1050 -67.8726 7.6298 -0.0017 -0.0006 -6.6192 3.1934 3.4257 7.6298 -0.0017 -0.0006 -32.0533 48.0159 0.0058 12.3775 23.6193 0.0048 -30.7125 7.7960 0.0068 0.0000 -1808.7520 -748.3912 -64.9414 103.2076 -0.0627 103.2124 0.0105 -0.0566 0.0170 -431.3965 -302.0491 -141.9266 0.0036 -0.0288 26.0868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51809999999995 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.974963 0.000000 5.242596 4.355385 0.000000 6.421205 2.785640 2.288049 0.000000 4.045420 2.326869 4.779075 4.277592 0.000000 5.248349 3.067834 1.300383 1.286494 3.801186 0.000000 4.109365 2.487783 2.375172 2.384732 2.406679 1.483578 0.000000 4.726340 1.258076 3.720923 2.848721 1.451656 2.565207 1.473135 0.000000 2.808558 3.721548 2.699288 3.615592 2.754081 2.449494 1.394823 2.521115 0.000000 1.808841 4.167479 4.116249 4.821677 2.376078 3.770028 2.441779 2.917515 1.417544 0.000000 2.775063 3.618242 4.977951 5.082141 1.369081 4.296212 2.814745 2.526276 2.428352 1.390545 0.000000 2.977323 4.616023 2.282608 3.878177 3.848900 2.596220 2.138486 3.492383 1.095001 2.199021 3.430273 0.000000 4.859391 2.445819 5.687906 4.885128 1.027235 4.615347 3.319481 2.075875 3.780839 3.312618 2.084724 4.875425 0.000000 2.955884 4.442446 6.051413 6.146774 2.116797 5.388545 3.906342 3.481704 3.440698 2.186784 1.092783 4.367706 2.403364 0.000000 1.5978938 0.6396133 0.4567737 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2695 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -986.420125245094 -985.828720023385 0.591405221709 -986.366134848686 -0.537414825301 -986.571285879841 -0.205151031155 -986.602883839491 -0.031597959650 -986.668661759196 -0.065777919706 -986.735923226154 -0.067261466958 -986.735910882383 0.000012343771 -986.737155586247 -0.001244703864 -986.737276278082 -0.000120691835 -986.737287085571 -0.000010807488 -986.737287965171 -0.000000879600 -986.737434528135 -0.000146562964 -986.737434576005 -0.000000047870 -986.737434453397 0.000000122608 -986.737434652692 -0.000000199294 -986.737434664483 -0.000000011791 -986.737434666892 -0.000000002409 -986.737434667023 -0.000000000131 -986.737434667067 -0.000000000043 -986.737434667046 0.000000000020 -986.737434667 21 9.841912194187e+02 -3.662727200809e+03 1.023887154134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63075546e+00 8.49580957e-01 2.46889064e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 8 7 7 6 6 6 6 6 1 1 1 0.042994664 -0.029197963 0.000004537 -0.066885926 0.049537080 -0.000007806 0.001624508 -0.099671902 -0.000009703 -0.085959532 0.059465414 0.000011429 0.012357522 -0.019105216 0.000005085 0.069250291 0.025735385 -0.000007299 0.007142995 0.005655887 0.000008797 0.054494822 -0.016509714 -0.000000750 0.000393467 -0.007862327 0.000001869 -0.026011518 0.019474299 -0.000003227 0.002005628 0.009981357 -0.000000120 -0.001950089 0.006465300 -0.000001925 -0.004917698 -0.002651549 -0.000000763 -0.004539134 -0.001316051 -0.000000124 0.099671902 0.031286897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.761651377228 -986.761651559192 -0.000000181964 -986.761651478128 0.000000081064 -986.761767821198 -0.000116343070 -986.761762441701 0.000005379497 -986.761767894557 -0.000005452856 -986.761767998636 -0.000000104079 -986.761768124484 -0.000000125848 -986.761768127368 -0.000000002884 -986.761768127665 -0.000000000297 -986.761768127716 -0.000000000051 -986.761768127704 0.000000000012 -986.761768128 12 9.832770675985e+02 -3.632935518440e+03 1.009596673272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.36644 0.99091 0.01132 0.22075 0.02528 0.86071 -2.22252 -1.14112 -0.29541 -0.08798 -0.61837 -0.15971 -0.29880 0.80309 -0.40900 0.01219 0.71790 -0.50495 0.21896 -0.14811 0.09041 -0.14283 -0.13433 0.00001 -0.02062 0.00362 -0.12181 -0.03323 0.00066 0.08964 0.00135 0.04174 -0.02763 -0.01220 -0.01330 0.00047 -0.01214 -0.02501 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00031 -0.00029 -0.00027 -0.00047 -0.00028 -0.00015 -0.00051 0.00008 0.00000 0.00004 0.00060 0.01323 0.00375 0.03542 0.01074 -0.02060 -0.05564 0.08827 0.01129 0.04683 0.15920 -0.01297 -0.10484 -0.14198 0.00082 0.00994 -0.00008 -0.10257 0.13438 -0.00807 0.00000 -0.00001 0.00371 -0.00001 -0.00002 -0.01939 -0.01919 0.00003 -0.03009 0.00002 -0.00001 -0.00008 -0.06486 0.02988 0.00064 -0.06323 -0.11743 0.04567 0.03018 -0.05982 -0.03986 0.05862 -0.09641 0.00014 0.04247 -0.14532 -0.00890 -0.00085 -0.00020 -0.07430 -0.00638 -0.02839 0.02884 0.12934 0.00018 0.03973 0.00047 0.04590 0.10217 0.04454 0.10957 -0.11837 0.00059 -0.05025 0.00102 -0.10317 -0.07480 -0.02729 -0.00003 -0.03239 0.00010 -0.00529 -0.03546 -0.00019 0.01480 0.01117 0.22916 -0.03197 0.00265 0.04884 -0.11918 -0.26752 -0.11677 -0.08285 0.31297 0.26298 0.72929 -1.01352 -0.17711 0.72532 0.06352 -0.09169 -0.01718 0.01875 0.00000 0.00249 -0.01418 0.04270 0.03418 0.00993 0.00528 -0.00158 -0.00964 -0.00155 0.01848 0.00273 0.00103 0.00134 0.00797 0.00015 0.00039 0.00028 0.00028 0.00055 0.00228 0.00204 0.00382 0.00295 -0.00010 0.00000 0.00424 -0.00004 0.00000 -0.00105 -0.00892 -0.02740 -0.00284 -0.01173 -0.00617 0.00451 -0.00179 -0.01291 0.00157 0.01822 0.05845 -0.00070 -0.05235 -0.07660 0.00041 0.00259 -0.00005 -0.10116 0.11801 -0.03999 0.00000 -0.00002 0.03026 -0.00003 0.00006 -0.03438 -0.04619 0.00003 -0.06202 0.00008 -0.00002 -0.00021 -0.17380 0.00203 0.00253 -0.28078 -0.76250 0.42201 0.15736 -0.24716 -0.44099 0.72317 0.07503 -0.00103 0.78852 -1.70674 -0.02314 1.47789 -0.00489 -0.95949 -0.08182 -0.93193 0.02109 0.45915 0.00173 0.94081 0.01084 0.59124 0.41285 -1.15687 1.25331 -1.48210 0.00748 -0.77469 0.01971 -1.99952 -1.06511 0.06332 0.00112 1.49865 0.00315 -0.48854 -0.73570 -0.03534 -1.17545 -0.03608 -0.58011 -0.52158 -0.98394 -1.03562 0.36523 1.77153 0.19865 0.19759 -0.95713 0.66605 -1.71126 3.05618 1.17096 -2.27186 -0.67302 0.47487 -0.01778 -0.19063 -0.00003 0.11846 0.07142 -0.30614 -0.16875 -0.12626 -0.11879 0.01224 0.03087 -0.02826 -0.13386 -0.03241 -0.01632 -0.02843 -0.06299 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22400 0.97489 1.00992 1.09387 0.93026 1.78807 1.79593 1.80315 0.22828 0.22758 0.22761 0.73859 0.83945 0.92498 0.66587 0.82009 0.97218 1.13256 0.85910 0.97935 0.86495 1.16758 1.17066 1.02706 0.31712 0.31547 0.36689 1.13277 0.85883 0.98990 0.93581 1.36413 0.86274 1.05741 0.45654 0.18471 0.38176 1.13281 0.85875 0.99802 0.93282 1.02299 1.23090 1.01846 0.25324 0.35359 0.35575 1.15925 0.83104 0.84014 0.72550 0.98300 1.00858 1.10302 0.06103 0.20270 0.43902 1.15966 0.83048 0.89339 0.64855 0.98108 0.95555 0.97277 0.14087 0.07310 0.31239 1.17434 0.81406 0.76204 0.38131 0.82026 0.88960 0.86940 -0.07985 -0.09648 0.24115 1.17450 0.81408 0.78945 0.20592 0.81352 0.90531 0.78183 0.07195 0.14621 0.16681 1.17442 0.81399 0.76373 0.54395 0.90340 0.98952 0.71047 -0.09567 0.16181 0.17952 1.17432 0.81413 0.73507 0.65232 0.83120 0.87728 0.87923 -0.08293 -0.06184 0.26269 1.17440 0.81415 0.76640 0.48212 0.90090 0.91931 0.76300 0.12054 0.05970 0.18346 0.49720 0.18189 0.48276 0.15752 0.50736 0.20493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N N C C C C C H H H -0.008553 -0.200732 -0.224591 -0.157342 -0.353298 0.032164 0.224176 0.130438 -0.145141 -0.081466 -0.183983 0.320904 0.359716 0.287709 0.00000 2.77002268e+00 9.30505377e-01 -1.17880086e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0407 2.3651 -0.0030 7.4273 -78.7976 -68.9694 -68.4067 8.0666 0.0103 0.0116 -6.7397 3.0885 3.6513 8.0666 0.0103 0.0116 -32.8238 48.8449 0.0032 13.2537 25.5011 -0.0173 -31.2266 8.7073 0.0019 -0.0147 -1883.7338 -796.2905 -65.7495 117.6142 0.0406 122.3058 0.1201 -0.0520 0.0745 -450.7570 -316.3504 -148.9060 0.0766 -0.0040 31.8100 0 -986.7617681 8.089E-9 7.757E-4 -5.0108253,2.2962045,2.7146208,5.9973068,0.0076927,0.0086342 C01 [X(C5H3Cl1N2O3)] 2.7700227 0.9305054 -0.0011788 @ -0.001014762 0.000741973 0.000002034 0.000905608 -0.000837397 0.000005860 -0.000716084 0.001615734 -0.000246931 0.001288618 -0.001780606 -0.000240394 -0.000010655 0.001245084 0.000024427 0.000271803 0.000820196 0.000694879 -0.002448187 -0.001529312 -0.000167246 -0.000490325 0.000743764 -0.000052041 0.000551133 0.000149324 -0.000028435 0.000971230 -0.000777482 0.000014388 0.000143349 -0.000215985 0.000001267 0.000266593 0.000187609 -0.000001673 0.000201107 -0.000209383 -0.000002125 0.000080574 -0.000153519 -0.000004011 171.51809999999995 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000248048 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H3ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.51809999999995 0 1 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15114.inp" -scrdir="/scratch/" chk=000248048-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 000248048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 16 14 14 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 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 (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| 0.002510 0.000782 0.006278 0.002601 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.709819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.2999681412 124 288 124 44 44 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51809999999995 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.974964 0.000000 5.242597 4.355385 0.000000 6.421205 2.785641 2.288049 0.000000 4.045421 2.326869 4.779075 4.277593 0.000000 5.248349 3.067834 1.300383 1.286494 3.801186 0.000000 4.109365 2.487783 2.375173 2.384733 2.406679 1.483578 0.000000 4.726340 1.258077 3.720923 2.848721 1.451656 2.565207 1.473135 0.000000 2.808558 3.721549 2.699288 3.615592 2.754082 2.449494 1.394823 2.521114 0.000000 1.808841 4.167479 4.116249 4.821677 2.376078 3.770028 2.441779 2.917515 1.417544 0.000000 2.775063 3.618243 4.977952 5.082141 1.369082 4.296212 2.814746 2.526276 2.428353 1.390546 0.000000 2.977323 4.616024 2.282609 3.878177 3.848901 2.596220 2.138486 3.492383 1.095001 2.199021 3.430274 0.000000 4.859392 2.445819 5.687906 4.885129 1.027235 4.615346 3.319481 2.075875 3.780839 3.312619 2.084724 4.875425 0.000000 2.955884 4.442447 6.051412 6.146774 2.116797 5.388544 3.906341 3.481704 3.440697 2.186784 1.092782 4.367705 2.403363 0.000000 C5H3ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51809999999995 AuxInfo=1/0/N:9,11,10,7,8,1,5,6,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:14ClO1O1O1NNC3C3C3C3C3HHH/rB:;;;;s3s4;s6;s2s5s7;s7;s1s9;s5s10;s9;s5;s11;/rC:;;;;;;;;;;;;;; 1.5978935 0.6396133 0.4567737 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= 2926 NPrTT= 15117 LenC2= 2695 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -986.415527738271 -986.406484307532 0.009043430739 -986.170341659059 0.236142648473 -985.980314705916 0.190026953143 -985.980445717095 -0.000131011179 -986.286754097958 -0.306308380863 -986.415680874842 -0.128926776884 -986.713832618220 -0.298151743378 -986.615035877240 0.098796740980 -986.734642068731 -0.119606191491 -986.736084593786 -0.001442525056 -986.756656318593 -0.020571724806 -986.761024025839 -0.004367707247 -986.761766126380 -0.000742100541 -986.761770939784 -0.000004813404 -986.761772384214 -0.000001444430 -986.761772566742 -0.000000182527 -986.761772586546 -0.000000019805 -986.761772587761 -0.000000001215 -986.761772587961 -0.000000000200 -986.761772588000 -0.000000000039 -986.761772588009 -0.000000000009 -986.761772588 22 9.832768167119e+02 -3.632934629389e+03 1.009596071948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31044898. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.82D-15 2.22D-09 XBig12= 5.09D+02 1.42D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 4.36D+02 6.14D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 1.90D+00 3.06D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 5.16D-03 1.07D-02. 41 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 1.78D-06 2.01D-04. 13 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 2.05D-10 1.64D-06. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 3.77D-14 3.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.369 2.377 106.526 -0.005 -0.004 33.028 334.552 35.471 281.462 -0.031 -0.020 46.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365.400S 2018-01-28T01:24:54.000+01:00 -100.74588 -18.80662 -18.80253 -18.77243 -14.21943 -14.10940 -10.05403 -10.02248 -10.01499 -10.00424 -9.98346 -9.22463 -7.05103 -7.03616 -7.03613 -1.11402 -0.99576 -0.95838 -0.92957 -0.84287 -0.80342 -0.73771 -0.68980 -0.64543 -0.58862 -0.54243 -0.51744 -0.49041 -0.48611 -0.47853 -0.44145 -0.43695 -0.42382 -0.41002 -0.38258 -0.37192 -0.33408 -0.31120 -0.30436 -0.27090 -0.26885 -0.25002 -0.23799 -0.23073 -0.15591 -0.10331 -0.07212 -0.06116 0.01607 0.03791 0.04864 0.06924 0.10589 0.11628 0.12628 0.16109 0.17737 0.20258 0.21127 0.21928 0.22907 0.24727 0.27412 0.27602 0.29760 0.29777 0.31727 0.33392 0.34235 0.36115 0.38422 0.38453 0.42539 0.44556 0.47781 0.49376 0.50723 0.51095 0.53387 0.54074 0.54085 0.57430 0.63182 0.65201 0.66036 0.67377 0.68470 0.70573 0.72712 0.73298 0.77389 0.77508 0.77679 0.81126 0.84711 0.87704 0.92486 0.93889 0.96706 1.00197 1.03571 1.09610 1.16875 1.26610 1.33121 1.37676 1.54312 1.68348 1.74189 5.83543 5.86353 5.86719 8.77936 22.20209 22.45073 22.52630 22.55567 22.66408 31.33547 31.38897 41.44345 41.52776 41.55457 217.68333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N N C C C C C H H H -0.008603 -0.200756 -0.224582 -0.157353 -0.353229 0.032195 0.224022 0.130461 -0.144983 -0.081417 -0.184006 0.320832 0.359705 0.287713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O N N C C C C C -0.008603 -0.200756 -0.224582 -0.157353 0.006476 0.032195 0.224022 0.130461 0.175848 -0.081417 0.103707 0.00000 -2.58226061e+00 1.36760814e+00 1.03977321e-03 1.39368890e+02 2.37680013e+00 1.06525978e+02 -5.33345546e-03 -4.23148824e-03 3.30282138e+01 -9.9753 0.0009 0.0017 0.0020 7.8407 11.5628 30.6134 83.8916 149.1702 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 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 26.4501 83.8550 149.1613 167.5578 270.2171 297.1548 354.9046 374.1095 395.8436 406.0097 504.7010 540.5676 619.4546 658.7916 677.6632 735.3191 759.7625 779.9300 858.6758 895.9833 960.6268 1011.5753 1083.2688 1130.3591 1179.6220 1226.2952 1299.1533 1353.1679 1396.2343 1421.3623 1532.4277 1587.9221 1667.3853 3164.7743 3183.5788 3493.5478 15.9117 8.0812 6.9826 16.5170 11.6658 8.0469 19.1542 9.1113 12.5668 4.0255 3.0016 6.1530 8.2186 6.1224 11.6407 2.6720 7.7159 2.0426 8.5541 1.4108 1.3751 4.9361 1.9595 5.5094 8.1396 1.5300 1.7720 8.1018 3.6441 2.5849 7.6377 4.3689 7.6690 1.0920 1.0958 1.0783 0.0066 0.0335 0.0915 0.2732 0.5019 0.4186 1.4215 0.7513 1.1602 0.3910 0.4505 1.0593 1.8581 1.5656 3.1496 0.8512 2.6242 0.7321 3.7160 0.6673 0.7476 2.9760 1.3548 4.1475 6.6732 1.3556 1.7621 8.7405 4.1856 3.0769 10.5675 6.4905 12.5621 6.4442 6.5434 7.7542 0.2250 6.9518 0.7908 1.1625 1.7711 0.8845 0.8605 0.6394 1.3041 0.1409 46.2222 5.6874 6.2584 2.9908 50.7505 6.6034 9.8237 110.0132 15.9086 4.2292 11.9621 8.2762 9.3649 27.0146 376.8218 57.9805 6.0266 52.7310 24.8917 20.3221 98.3374 149.2098 314.1283 9.4474 0.5194 84.8571 17 8 8 8 7 7 6 6 6 6 6 1 1 1 0.00 0.00 -0.09 0.00 0.00 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