Gaussian 09 GINC-KIMIK2024 CBGUSER 000092360 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.96159999999998 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28126.inp" -scrdir="/scratch/" chk=000092360.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 6 6 6 7 7 8 8 9 9 6 7 5 5 8 9 7 8 10 9 11 12 13 14 15 1.7714 1.7726 1.235 1.3047 1.4636 1.4707 1.5221 1.5206 1.0975 1.5317 1.0972 1.099 1.0958 1.0965 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 8 3 1 1 1 7 7 8 2 2 2 6 6 9 4 4 4 6 6 12 4 4 4 7 7 14 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 4 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 115.6763 116.7931 108.6035 109.9245 112.7476 112.2772 107.8168 102.0314 111.6631 110.2933 112.4768 112.7341 107.4033 104.1084 110.9244 109.1967 101.341 111.5318 112.1679 111.3348 111.5459 108.8152 105.0333 109.6075 113.013 112.5322 108.6787 108.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 8 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 6 12 13 6 12 13 7 14 15 7 14 15 2 9 11 2 9 11 2 9 11 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 15 -179.9997 -50.2588 169.954 51.3971 -70.9565 36.3589 -82.198 155.4484 -147.6909 91.1858 -29.3734 -14.6798 -135.803 103.6377 -82.3557 155.2853 37.9578 157.0033 34.6444 -82.6832 39.214 -83.1449 159.5276 -164.1275 -45.4288 76.3387 -43.1595 75.5392 -162.6933 75.6062 -165.6952 -43.9277 -135.2918 -16.1085 103.5036 -13.1025 106.0808 -134.3071 105.4154 -135.4013 -15.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13408 LenC2= 2580 LenP2D= 8933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.96D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00444 0.00520 0.02812 0.03378 0.04741 0.05060 0.05256 0.05359 0.05803 0.05894 0.06188 0.06567 0.07975 0.08150 0.08238 0.08638 0.09703 0.12228 0.14708 0.20086 0.22263 0.22685 0.23266 0.27976 0.28060 0.28921 0.29808 0.33069 0.33771 0.33828 0.33982 0.34028 0.34082 0.34161 0.36308 0.43580 0.59512 0.86283 RFO step: Lambda=-9.18596217D-08. 1 2 0.00104598 0.00000081 0.00000597 0.00000595 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.53707 3.54464 2.43990 2.58590 2.80136 2.82106 2.90849 2.92160 2.07927 2.91992 2.07880 2.08989 2.07987 2.08873 2.08388 2.11076 2.17777 1.99230 1.97574 1.96585 1.94310 1.84243 1.81082 1.94406 1.96099 1.95903 1.94656 1.83262 1.82911 1.93884 1.96098 1.76712 1.94419 1.93405 1.93345 1.97988 1.90292 1.77947 1.91824 1.93867 1.96696 1.97961 1.88013 3.10896 0.04545 -2.74902 1.47816 -0.64365 0.32230 -1.73370 2.42767 -3.13997 1.05322 -1.02573 0.07501 -2.01499 2.18925 -1.40484 2.76286 0.64107 2.77491 0.65943 -1.46236 0.66147 -1.45401 2.70739 -2.70474 -0.64095 1.50576 -0.58600 1.47779 -2.65869 1.51602 -2.70338 -0.55667 -2.57202 -0.51665 1.62557 -0.44835 1.60703 -2.53394 1.65885 -2.56896 -0.42674 0.00000 0.00000 -0.00015 0.00015 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00012 0.00032 -0.00026 0.00036 -0.00016 0.00003 0.00013 0.00009 0.00000 0.00005 -0.00003 0.00004 0.00000 0.00001 0.00004 -0.00036 0.00017 0.00013 0.00017 -0.00005 -0.00010 -0.00001 0.00015 -0.00003 0.00003 -0.00025 -0.00017 -0.00019 0.00020 0.00018 0.00022 0.00009 0.00016 0.00006 -0.00001 -0.00020 -0.00008 0.00012 -0.00006 0.00002 0.00011 -0.00021 0.00002 -0.00053 0.00100 0.00175 0.00164 0.00159 0.00036 0.00026 0.00020 -0.00236 -0.00252 -0.00252 -0.00091 -0.00108 -0.00108 -0.00119 -0.00098 -0.00146 -0.00114 -0.00093 -0.00141 -0.00125 -0.00104 -0.00153 0.00038 0.00061 0.00035 0.00036 0.00059 0.00033 0.00044 0.00066 0.00040 0.00134 0.00139 0.00134 0.00107 0.00113 0.00107 0.00154 0.00160 0.00154 -0.00002 0.00001 -0.00010 0.00010 0.00015 -0.00012 0.00002 -0.00014 -0.00002 0.00005 -0.00002 -0.00009 0.00002 -0.00006 -0.00002 0.00000 -0.00011 0.00009 -0.00009 -0.00009 0.00018 -0.00002 0.00003 -0.00003 -0.00006 -0.00008 0.00013 -0.00003 0.00010 -0.00004 -0.00010 0.00003 0.00005 -0.00017 0.00007 -0.00003 0.00005 -0.00008 -0.00010 0.00002 0.00008 -0.00005 0.00012 -0.00019 0.00018 0.00011 -0.00001 0.00002 -0.00023 -0.00035 -0.00033 -0.00022 -0.00022 -0.00032 0.00013 0.00013 0.00003 0.00022 0.00003 0.00011 0.00003 -0.00015 -0.00007 0.00011 -0.00008 0.00000 0.00026 0.00036 0.00046 0.00026 0.00036 0.00046 0.00021 0.00031 0.00040 -0.00001 -0.00014 0.00004 0.00003 -0.00010 0.00009 0.00000 -0.00013 0.00005 0.00011 0.00033 -0.00035 0.00045 -0.00001 -0.00009 0.00016 -0.00004 -0.00001 0.00010 -0.00005 -0.00005 0.00002 -0.00006 0.00002 -0.00036 0.00006 0.00018 0.00008 -0.00014 0.00009 -0.00003 0.00016 -0.00006 -0.00003 -0.00032 -0.00003 -0.00021 0.00029 0.00015 0.00012 0.00009 0.00021 -0.00010 0.00006 -0.00022 -0.00003 0.00002 -0.00015 0.00005 0.00019 -0.00026 0.00014 -0.00073 0.00117 0.00185 0.00163 0.00159 0.00013 -0.00008 -0.00012 -0.00258 -0.00275 -0.00285 -0.00078 -0.00094 -0.00104 -0.00098 -0.00095 -0.00136 -0.00111 -0.00108 -0.00149 -0.00115 -0.00112 -0.00153 0.00065 0.00097 0.00081 0.00063 0.00095 0.00079 0.00065 0.00097 0.00081 0.00133 0.00125 0.00138 0.00111 0.00103 0.00116 0.00154 0.00147 0.00159 3.53718 3.54497 2.43954 2.58635 2.80134 2.82097 2.90865 2.92155 2.07926 2.92002 2.07875 2.08983 2.07989 2.08867 2.08390 2.11040 2.17783 1.99248 1.97582 1.96571 1.94319 1.84240 1.81098 1.94401 1.96096 1.95871 1.94652 1.83241 1.82940 1.93899 1.96110 1.76721 1.94440 1.93396 1.93351 1.97966 1.90289 1.77949 1.91809 1.93871 1.96715 1.97935 1.88027 3.10824 0.04662 -2.74718 1.47979 -0.64206 0.32243 -1.73378 2.42755 3.14063 1.05047 -1.02858 0.07423 -2.01593 2.18820 -1.40582 2.76191 0.63971 2.77380 0.65835 -1.46385 0.66033 -1.45513 2.70586 -2.70409 -0.63998 1.50657 -0.58537 1.47873 -2.65790 1.51667 -2.70241 -0.55586 -2.57070 -0.51539 1.62696 -0.44724 1.60806 -2.53277 1.66039 -2.56749 -0.42515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000027 0.004098 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259342e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 6 6 6 7 7 8 8 9 9 6 7 5 5 8 9 7 8 10 9 11 12 13 14 15 1.8717 1.8757 1.2911 1.3684 1.4824 1.4928 1.5391 1.546 1.1003 1.5452 1.1001 1.1059 1.1006 1.1053 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 8 3 1 1 1 7 7 8 2 2 2 6 6 9 4 4 4 6 6 12 4 4 4 7 7 14 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 4 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 120.9378 124.7773 114.1501 113.2017 112.6347 111.3316 105.5635 103.7523 111.3867 112.3565 112.2439 111.5294 105.0016 104.8001 111.0874 112.356 101.2484 111.394 110.8131 110.7787 113.4388 109.0293 101.9561 109.9069 111.0774 112.6984 113.4235 107.7237 -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 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 8 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 6 12 13 6 12 13 7 14 15 7 14 15 2 9 11 2 9 11 2 9 11 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 178.1306 2.6041 -157.5074 84.6922 -36.8787 18.4665 -99.3339 139.0952 180.0929 60.3449 -58.7699 4.2975 -115.4505 125.4347 -80.4917 158.3001 36.7305 158.9907 37.7825 -83.7871 37.8997 -83.3086 155.1218 -154.9699 -36.7237 86.2737 -33.5753 84.6709 -152.3317 86.8618 -154.892 -31.8946 -147.366 -29.6017 93.1384 -25.6883 92.076 -145.1839 95.0451 -147.1906 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.600141 0.000000 5.978086 5.286863 0.000000 3.926968 3.839413 2.079762 0.000000 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0.03766 0.04906 -0.00120 -0.02791 -0.00020 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22405 0.97402 1.01132 1.08626 0.92124 1.78991 1.79774 1.80091 0.22815 0.22759 0.22737 0.76289 0.86149 0.90135 0.66748 0.83970 0.90049 0.74382 1.22404 0.97405 1.01130 1.08635 0.92232 1.79669 1.79171 1.80016 0.22764 0.22805 0.22743 0.84850 0.78535 0.89195 0.80817 0.70914 0.88560 1.13262 0.85898 0.98460 0.91736 1.22209 1.09478 1.02072 0.37483 0.26477 0.36025 1.15939 0.83061 0.86418 0.65390 0.93633 0.95965 1.15273 -0.00080 0.10982 0.34602 1.16020 0.82980 0.94751 0.83489 0.87963 1.09635 0.80547 0.04482 0.14183 0.20149 1.17434 0.81397 0.72376 0.72792 0.81291 0.85355 0.95247 0.05741 0.06937 0.25400 1.17433 0.81401 0.72227 0.71626 0.86079 0.81532 0.94245 0.09578 0.05033 0.24628 1.17426 0.81418 0.73741 0.59366 0.80947 0.87844 0.97658 0.05249 0.09157 0.23348 1.17426 0.81421 0.73598 0.59472 0.85288 0.85077 0.95963 0.08211 0.10318 0.22756 0.50938 0.15337 0.51194 0.15750 0.51101 0.23679 0.51392 0.20955 0.50975 0.19852 0.51132 0.22973 -1.6794 0.6085 -0.5642 1.8733 -86.0647 -67.4130 -62.5345 -0.0598 -0.1830 1.9880 -14.0606 4.5911 9.4695 -0.0598 -0.1830 1.9880 69.7841 14.0929 -0.7793 38.5051 5.0253 1.5939 32.5666 3.3582 2.1496 1.8377 -1683.6796 -719.8746 -107.1954 10.7933 10.0003 -4.5193 11.3723 -0.6115 16.2776 -389.6910 -263.5383 -134.5488 4.0966 0.9761 -1.1440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.718311 0.000000 6.227478 5.474939 0.000000 4.009762 3.991896 2.220735 0.000000 5.249656 5.228333 1.291137 1.368397 0.000000 1.871739 2.841300 4.499367 2.341352 3.626741 0.000000 2.844229 1.875743 4.190478 2.360463 3.697622 1.539107 0.000000 2.828247 4.121204 3.606457 1.482414 2.481094 1.546044 2.427024 0.000000 4.129963 2.834280 2.729400 1.492843 2.536034 2.443631 1.545153 2.497387 0.000000 2.412306 2.877738 4.780394 2.840202 3.972081 1.100304 2.194222 2.212470 2.894331 0.000000 2.871598 2.407643 4.715304 2.931734 4.224031 2.190272 1.100053 2.876838 2.211482 3.077116 0.000000 2.842446 4.691630 4.112652 2.148645 2.986462 2.196919 2.885586 1.105922 3.099007 3.092759 2.919188 0.000000 3.306260 4.902117 3.903047 2.137377 2.673033 2.226052 3.383769 1.100620 3.347216 2.466103 3.938950 1.796710 0.000000 4.779693 2.840084 2.772068 2.138680 2.865037 2.992728 2.219747 3.201100 1.105309 3.050946 3.087264 4.003455 3.826053 0.000000 4.868687 3.376495 2.732248 2.151437 2.872522 3.370326 2.226709 3.275975 1.102744 3.952784 2.440078 3.606196 4.190983 1.783219 0.000000 1.5684429 0.7487880 0.5225376 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13408 LenC2= 2569 LenP2D= 8802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.16D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1260.03626828382 -1260.06326233303 -0.026994049216 -1260.04775313310 0.015509199931 -1259.95699707525 0.090756057855 -1260.15667015208 -0.199673076831 -1260.16472261279 -0.008052460713 -1260.16530046950 -0.000577856707 -1260.16534161471 -0.000041145209 -1260.16535421160 -0.000012596894 -1260.16560620294 -0.000251991345 -1260.16560629973 -0.000000096790 -1260.16560613158 0.000000168159 -1260.16560634101 -0.000000209438 -1260.16560636567 -0.000000024653 -1260.16560636702 -0.000000001348 -1260.16560636704 -0.000000000026 -1260.16560636704 -0.000000000001 -1260.16560636703 0.000000000007 -1260.16560637 18 1.257122025371e+03 -4.225349949660e+03 1.085887330384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25662335. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60735306e-01 2.39419063e-01 -2.21991778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.032295594 0.020804949 -0.010502337 -0.023660753 -0.030294221 0.012138312 0.063852338 -0.054913068 -0.011335977 -0.071809706 0.010367430 -0.012095763 0.036845680 0.061745792 0.007652662 0.017909984 -0.009325334 0.007728605 0.013971306 0.016016051 -0.008628524 -0.005164912 0.017136739 0.005228493 -0.006708593 -0.033317061 0.015628180 -0.000468071 -0.002899323 0.001678496 -0.003798335 0.002688061 -0.001324927 -0.000423618 0.002910474 -0.005388669 0.003182543 0.002013023 0.001259414 -0.001695767 -0.004738403 -0.000770823 0.010263496 0.001804891 -0.001267142 0.071809706 0.023111456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1260.20594763761 -1260.20606169983 -0.000114062218 -1260.20603997581 0.000021724014 -1260.20606578229 -0.000025806473 -1260.20606704773 -0.000001265445 -1260.20616193794 -0.000094890207 -1260.20616199579 -0.000000057853 -1260.20616179177 0.000000204025 -1260.20616205308 -0.000000261312 -1260.20616209795 -0.000000044872 -1260.20616209884 -0.000000000884 -1260.20616209885 -0.000000000012 -1260.20616209886 -0.000000000014 -1260.20616209887 -0.000000000008 -1260.20616210 14 1.256166738355e+03 -4.183666355704e+03 1.065757229097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25660960. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718525 -100.715830 -18.788386 -14.125385 -14.091633 -10.006673 -10.005822 -9.984172 -9.978449 -9.197242 -9.194549 -7.023276 -7.020597 -7.009196 -7.009028 -7.006517 -7.006327 -1.055322 -0.915644 -0.827943 -0.788424 -0.741855 -0.710341 -0.643495 -0.575911 -0.556024 -0.498197 -0.473712 -0.449541 -0.442122 -0.425114 -0.414260 -0.392248 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-0.06360 0.06301 0.45436 0.08984 -0.07384 0.15214 0.56846 -0.16366 0.50575 0.81028 0.08569 0.44210 0.43438 0.53422 0.07210 -0.00881 0.00533 -0.00860 0.01419 -0.00026 0.00742 0.02540 0.02073 0.01997 0.01306 0.00181 0.00412 0.00765 0.01307 0.00129 0.00498 0.00372 0.00008 -0.00005 -0.00027 -0.00014 -0.00009 0.00068 0.00030 -0.00003 0.00384 0.00246 -0.00130 0.00050 -0.00020 -0.00027 0.00020 0.00011 -0.00016 -0.00335 -0.00919 -0.00427 -0.00345 0.00291 -0.00489 -0.00372 0.00162 -0.04366 -0.01005 -0.02850 -0.06411 0.03076 -0.04347 -0.04429 0.07093 -0.04935 0.07538 0.04974 -0.01166 -0.01210 -0.00942 0.01871 -0.02323 0.09414 0.01740 -0.15443 -0.08549 -0.08787 -0.25501 -0.01076 0.45278 -0.28932 -0.95858 -0.79908 0.33721 -0.86103 0.21608 -0.87373 0.91249 0.53757 -0.64701 0.39520 0.64504 0.37151 0.55315 -0.89507 -0.92973 0.99250 0.67074 -0.61144 -0.59232 0.72490 -0.26582 -0.36957 0.46014 -0.27745 -0.50094 0.30536 0.35537 -0.20708 -0.14805 0.93384 0.10139 -0.51854 -0.32048 1.51632 -0.37995 -0.41541 0.40984 -0.09512 -1.44961 -0.12188 1.05603 -0.16498 -1.29721 -0.50604 -1.01437 -1.80535 0.33123 -1.23622 -0.28141 -0.40429 0.27427 0.03617 -0.02074 -0.00672 -0.02814 0.02314 0.04664 -0.19090 -0.04234 -0.09835 -0.09922 -0.07070 0.09137 0.00364 0.00717 0.02597 -0.03890 -0.00884 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22402 0.97429 1.01168 1.08789 0.92336 1.78851 1.79749 1.80122 0.22867 0.22791 0.22765 0.73973 0.85450 0.90166 0.68147 0.86178 0.92981 0.74384 1.22402 0.97431 1.01164 1.08783 0.92390 1.79619 1.79093 1.80007 0.22805 0.22849 0.22776 0.83756 0.77042 0.88681 0.83488 0.73299 0.90786 1.13273 0.85893 0.98927 0.93191 1.20155 1.07277 1.02014 0.38875 0.28046 0.38742 1.15944 0.83081 0.85289 0.65925 0.92069 0.94842 1.13999 0.04738 0.13986 0.39524 1.16047 0.82966 0.95905 0.85764 0.83139 1.07134 0.79005 0.06700 0.14804 0.23276 1.17449 0.81400 0.72722 0.73144 0.77085 0.83447 0.94465 0.06293 0.06451 0.25298 1.17448 0.81400 0.72552 0.73602 0.83999 0.78226 0.92919 0.09696 0.04908 0.23103 1.17433 0.81426 0.73874 0.60847 0.79443 0.86271 0.97950 0.04775 0.07654 0.22910 1.17432 0.81427 0.73714 0.60533 0.83770 0.81841 0.98038 0.06801 0.06380 0.24251 0.50766 0.16759 0.50843 0.17011 0.50758 0.22890 0.50904 0.21822 0.50333 0.21340 0.50715 0.21648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N N C C C C H H H H H H -0.005461 -0.007568 -0.263935 -0.093975 0.052610 -0.377540 -0.378547 -0.325833 -0.341861 0.324750 0.321458 0.263518 0.272744 0.283263 0.276376 0.00000 -7.09706626e-01 3.29232490e-01 -1.67168604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8039 0.8368 -0.4249 2.0334 -88.9414 -67.4594 -62.2376 -0.0685 -0.4806 1.0969 -16.0620 5.4200 10.6419 -0.0685 -0.4806 1.0969 66.4765 17.5996 2.6081 40.3872 5.8918 -1.1501 33.7986 3.8351 1.3862 0.0302 -1836.5052 -769.6162 -104.7706 10.9286 -3.3354 -5.4382 6.4969 -1.3724 13.6731 -420.6241 -282.6610 -141.3923 -2.5272 -1.9994 -1.3034 0 -1260.2061621 2.017E-9 5.447E-5 -11.9416693,4.0296694,7.9119999,-0.050919,-0.3573336,0.815542 C01 [X(C4H6Cl2N2O1)] -0.7097066 0.3292325 -0.1671686 @ -0.000005614 -0.000004546 -0.000002931 -0.000010828 0.000003534 -0.000024570 -0.000072460 0.000129226 0.000016622 -0.000144066 -0.000107627 -0.000046612 0.000211904 -0.000096435 0.000044538 0.000004618 0.000057259 0.000018984 0.000004953 0.000005520 -0.000052353 -0.000023177 0.000029563 -0.000012350 0.000046076 -0.000042385 0.000028423 -0.000005320 -0.000014425 -0.000002566 0.000002200 0.000006074 -0.000006494 0.000007701 0.000013952 0.000045968 -0.000007611 -0.000019166 0.000042615 -0.000001403 0.000013501 -0.000022234 -0.000006972 0.000025955 -0.000027040 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000092360 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.96159999999998 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28721.inp" -scrdir="/scratch/" chk=000092360-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 000092360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (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| 0.000220 0.000058 0.007941 0.002426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.709938e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.5362167272 118 264 118 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.718311 0.000000 6.227478 5.474940 0.000000 4.009762 3.991896 2.220735 0.000000 5.249655 5.228333 1.291137 1.368397 0.000000 1.871739 2.841301 4.499367 2.341352 3.626741 0.000000 2.844228 1.875744 4.190478 2.360464 3.697622 1.539107 0.000000 2.828247 4.121205 3.606457 1.482414 2.481094 1.546045 2.427024 0.000000 4.129962 2.834281 2.729400 1.492843 2.536034 2.443631 1.545153 2.497388 0.000000 2.412306 2.877738 4.780394 2.840202 3.972080 1.100304 2.194223 2.212470 2.894330 0.000000 2.871597 2.407643 4.715304 2.931734 4.224030 2.190271 1.100052 2.876838 2.211481 3.077116 0.000000 2.842446 4.691630 4.112652 2.148645 2.986461 2.196919 2.885585 1.105922 3.099007 3.092758 2.919187 0.000000 3.306259 4.902117 3.903048 2.137377 2.673034 2.226052 3.383769 1.100619 3.347216 2.466102 3.938949 1.796711 0.000000 4.779693 2.840084 2.772068 2.138681 2.865037 2.992729 2.219747 3.201101 1.105309 3.050947 3.087264 4.003455 3.826053 0.000000 4.868686 3.376495 2.732249 2.151438 2.872522 3.370327 2.226709 3.275976 1.102744 3.952784 2.440077 3.606196 4.190984 1.783219 0.000000 C4H6Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:15ClClO1NN2CCCCHHHHHH/rB:;;;s3s4;s1;s2s6;s4s6;s4s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 1.5684428 0.7487880 0.5225376 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13408 LenC2= 2569 LenP2D= 8802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.16D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1260.06177124317 -1260.03092276086 0.030848482307 -1260.06792076967 -0.036998008801 -1259.76606461575 0.301856153918 -1260.19022870189 -0.424164086139 -1260.20175850950 -0.011529807615 -1260.20562812543 -0.003869615934 -1260.20597001167 -0.000341886234 -1260.20600152936 -0.000031517686 -1260.20600613127 -0.000004601911 -1260.20619277147 -0.000186640209 -1260.20619002932 0.000002742156 -1260.20619303993 -0.000003010613 -1260.20619305196 -0.000000012032 -1260.20619308371 -0.000000031742 -1260.20619308559 -0.000000001880 -1260.20619308570 -0.000000000112 -1260.20619308571 -0.000000000011 -1260.20619308573 -0.000000000020 -1260.20619309 19 1.256166640802e+03 -4.183666149446e+03 1.065757098831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25661152. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25647287. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.72D-15 2.08D-09 XBig12= 2.31D+02 1.07D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.72D-15 2.08D-09 XBig12= 2.35D+02 5.72D+00. 45 vectors produced by pass 2 Test12= 6.72D-15 2.08D-09 XBig12= 1.04D+00 2.18D-01. 45 vectors produced by pass 3 Test12= 6.72D-15 2.08D-09 XBig12= 1.28D-03 5.11D-03. 37 vectors produced by pass 4 Test12= 6.72D-15 2.08D-09 XBig12= 2.60D-07 4.94D-05. 4 vectors produced by pass 5 Test12= 6.72D-15 2.08D-09 XBig12= 1.03D-11 3.11D-07. 1 vectors produced by pass 6 Test12= 6.72D-15 2.08D-09 XBig12= 1.36D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.778 3.146 79.707 -1.620 -1.905 47.930 213.170 19.551 137.297 -5.876 -7.429 78.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT331.800S 2017-06-20T02:39:27.000+02:00 -100.71852 -100.71583 -18.78839 -14.12539 -14.09164 -10.00667 -10.00582 -9.98418 -9.97845 -9.19724 -9.19455 -7.02328 -7.02060 -7.00919 -7.00903 -7.00652 -7.00633 -1.05532 -0.91565 -0.82794 -0.78842 -0.74186 -0.71034 -0.64350 -0.57591 -0.55603 -0.49820 -0.47372 -0.44954 -0.44212 -0.42512 -0.41426 -0.39225 -0.38104 -0.37167 -0.35698 -0.33158 -0.28796 -0.28575 -0.27821 -0.27744 -0.24807 -0.19957 -0.10682 -0.06070 -0.05441 0.05092 0.06336 0.07716 0.08653 0.10011 0.10103 0.12456 0.14027 0.15007 0.15403 0.19091 0.20473 0.21242 0.22127 0.25395 0.26716 0.28758 0.32628 0.33026 0.33916 0.36411 0.37147 0.38029 0.39460 0.42564 0.44912 0.51813 0.53086 0.57448 0.59721 0.60450 0.63759 0.67156 0.69207 0.69344 0.70301 0.71932 0.74151 0.78164 0.79463 0.84876 0.87237 0.88922 0.94592 0.95094 0.97443 1.04783 1.06923 1.09733 1.10682 1.15032 1.17882 1.35421 1.41138 1.56797 5.86990 5.87126 5.88849 5.89235 5.89585 5.90997 8.64656 8.69490 22.39007 22.50528 22.54308 22.59484 31.26386 31.42943 41.45905 217.52303 217.57859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N N C C C C H H H H H H -0.005465 -0.007575 -0.263934 -0.093968 0.052608 -0.377484 -0.378567 -0.325949 -0.341792 0.324745 0.321452 0.263555 0.272762 0.283248 0.276364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O N N C C C C -0.005465 -0.007575 -0.263934 -0.093968 0.052608 -0.052739 -0.057116 0.210369 0.217820 0.00000 -7.16538965e-01 -3.20054441e-01 1.55211784e-01 1.08778060e+02 3.14631779e+00 7.97074996e+01 -1.62016454e+00 -1.90546083e+00 4.79299774e+01 -8.5793 0.0020 0.0029 0.0029 4.6154 11.3927 40.0003 85.0601 149.8116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9452 85.0345 149.8100 164.3618 209.3144 281.0146 301.7296 354.4864 369.4385 429.6191 499.7143 672.4847 736.0012 777.9605 816.2472 930.5113 945.6351 1020.9558 1056.5640 1071.2477 1138.8915 1153.2108 1174.3800 1195.6657 1215.4720 1250.8745 1259.5484 1282.0185 1304.4562 1317.9720 1346.4311 1473.8373 1482.3645 3009.9556 3019.9097 3079.0632 3089.1478 3099.7199 3110.9619 6.1673 4.5046 11.2298 9.5480 3.9768 3.7340 7.5624 7.3902 5.8834 4.6248 4.1472 3.1557 6.2895 6.5086 5.1293 2.3226 1.3699 2.1770 3.1978 4.0574 2.0100 1.1901 1.9266 1.9422 1.6794 1.2629 1.2838 1.7775 1.6304 1.5808 2.4946 1.0748 1.0765 1.0647 1.0609 1.0989 1.0909 1.0930 1.0974 0.0058 0.0192 0.1485 0.1520 0.1027 0.1737 0.4056 0.5471 0.4731 0.5029 0.6102 0.8408 2.0073 2.3209 2.0135 1.1849 0.7217 1.3370 2.1032 2.7433 1.5361 0.9325 1.5655 1.6359 1.4618 1.1643 1.2000 1.7213 1.6346 1.6179 2.6646 1.3755 1.3937 5.6833 5.7007 6.1385 6.1337 6.1876 6.2573 8.5376 0.6315 0.7524 8.3522 5.3789 3.4722 0.6758 8.3988 2.2770 4.9303 8.7729 21.4970 11.3729 43.7450 12.6959 21.0330 4.5377 7.8821 10.1271 74.2322 36.0080 0.9745 24.8131 76.0784 16.1035 38.2724 7.7269 54.1693 3.9599 6.9918 65.3426 12.8524 8.2873 16.3479 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