Gaussian 09 GINC-KIMIK2107 CBGUSER 000011485 EM64L-G09RevD.01 17-Apr-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 161.54469999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8513.inp" -scrdir="/scratch/" chk=000011485.chk nprocshared=8 mem=21GB #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 000011485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 4 10 12 5 6 7 13 8 14 9 15 9 16 17 11 18 19 1.7707 1.2283 1.3952 1.4017 1.0175 1.3949 1.3948 1.3948 1.0871 1.3948 1.0809 1.3949 1.0861 1.3949 1.0863 1.086 1.5105 1.0924 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 1 10 10 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 12 12 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 8 17 17 3 11 11 10 18 19 18 19 19 128.1373 114.8809 116.9815 120.0143 119.9894 119.9963 120.0032 120.798 119.1988 120.0044 124.3742 115.6213 119.999 120.0154 119.9856 119.9996 120.0842 119.9162 119.9975 119.9984 120.0041 126.8826 120.4427 112.6657 107.7621 108.4628 109.1524 112.8516 109.3334 109.2101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 4 4 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 1 18 19 1 18 19 -179.9982 -0.0494 -0.2023 179.7465 -1.0927 -179.9998 179.115 0.208 179.954 -0.0443 0.0052 -179.9931 -179.9444 -0.0569 0.0044 179.8919 -0.01 179.9994 179.9883 -0.0023 -0.0091 179.9694 -179.9062 0.0724 0.0053 -179.9876 179.9959 0.003 0.0043 179.9971 -179.9743 0.0185 -58.8259 -178.5523 59.6951 120.1601 0.4336 -121.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3444 LenP2D= 12007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.15D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.01538 0.01681 0.01957 0.02056 0.02153 0.02156 0.02156 0.02157 0.02157 0.02175 0.02202 0.02358 0.03702 0.06011 0.06969 0.13609 0.15476 0.16000 0.16002 0.16003 0.16024 0.16313 0.16563 0.19277 0.22000 0.22035 0.22548 0.23080 0.24283 0.24480 0.28187 0.34556 0.34771 0.35013 0.35180 0.35258 0.35281 0.35401 0.36557 0.41672 0.42268 0.43557 0.44695 0.46201 0.46480 0.46503 0.46813 0.48174 0.56580 0.84942 RFO step: Lambda=-1.12188026D-07. 1 2 3 0.00155266 0.00000234 0.00000000 0.00000214 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.59308 2.39985 2.69684 2.59918 1.94122 2.68448 2.68358 2.66280 2.07420 2.66802 2.06270 2.67344 2.06999 2.67125 2.07055 2.06933 2.89757 2.07810 2.07810 2.24127 2.03155 2.01036 2.04404 2.14458 2.09457 2.09668 2.09284 2.09366 2.07849 2.08828 2.11641 2.09847 2.08625 2.09846 2.11522 2.07612 2.09184 2.08293 2.09895 2.10131 2.20861 2.02521 2.04937 2.01991 1.84756 1.84753 1.91146 1.91121 1.92388 3.14003 -0.00154 0.00091 -3.14066 0.00240 -3.13903 3.14154 0.00011 -3.14153 0.00010 0.00004 -3.14151 -3.14156 0.00079 0.00005 -3.14078 -0.00011 3.14136 3.14145 -0.00027 -0.00009 -3.14141 3.14073 -0.00059 0.00007 -3.14117 -3.14139 0.00056 0.00003 3.14126 3.14134 -0.00060 3.14091 1.05498 -1.05656 -0.00082 -2.08676 2.08489 0.00000 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00009 -0.00012 -0.00013 0.00005 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00010 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00037 -0.00032 -0.00036 -0.00001 -0.00006 0.00022 0.00007 0.00013 -0.00007 0.00013 0.00004 0.00024 0.00030 0.00014 0.00019 0.00003 0.00023 0.00006 0.00004 -0.00014 -0.00020 -0.00030 0.00001 -0.00009 -0.00014 -0.00011 0.00003 0.00006 0.00006 -0.00017 0.00015 -0.00007 0.00020 0.00017 0.00018 0.00014 -0.00016 -0.00013 0.00006 0.00010 0.00289 0.00298 0.00263 0.00303 0.00311 0.00277 -0.00003 -0.00014 -0.00005 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00005 0.00001 0.00003 -0.00005 0.00011 -0.00006 0.00007 0.00002 -0.00008 0.00006 -0.00001 -0.00005 0.00006 0.00018 -0.00024 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00007 -0.00009 -0.00005 0.00002 0.00020 0.00001 -0.00012 -0.00006 0.00044 0.00046 0.00059 0.00061 -0.00039 -0.00056 -0.00054 -0.00070 0.00007 0.00024 0.00005 0.00023 -0.00006 -0.00017 -0.00004 -0.00015 -0.00008 0.00022 -0.00026 0.00004 0.00006 0.00017 0.00017 0.00028 0.00010 -0.00013 -0.00020 -0.00043 -0.00009 0.00014 -0.00020 0.00003 0.00029 0.00028 0.00043 0.00044 0.00043 0.00058 -0.00001 -0.00017 -0.00007 0.00017 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00005 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00007 0.00003 -0.00011 0.00008 -0.00001 -0.00007 0.00006 0.00016 -0.00023 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00003 0.00045 -0.00041 -0.00041 0.00002 0.00015 0.00023 -0.00005 0.00007 0.00036 0.00058 0.00062 0.00084 -0.00010 -0.00041 -0.00036 -0.00067 0.00030 0.00030 0.00009 0.00009 -0.00026 -0.00046 -0.00003 -0.00024 -0.00022 0.00010 -0.00023 0.00010 0.00012 0.00000 0.00032 0.00021 0.00030 0.00004 -0.00003 -0.00029 -0.00025 0.00001 -0.00014 0.00013 0.00318 0.00326 0.00306 0.00346 0.00354 0.00334 3.59307 2.39968 2.69677 2.59935 1.94120 2.68450 2.68357 2.66282 2.07422 2.66806 2.06270 2.67345 2.06999 2.67128 2.07054 2.06934 2.89761 2.07813 2.07809 2.24124 2.03159 2.01035 2.04411 2.14461 2.09447 2.09676 2.09284 2.09359 2.07856 2.08844 2.11619 2.09848 2.08623 2.09847 2.11523 2.07611 2.09185 2.08288 2.09897 2.10134 2.20857 2.02565 2.04896 2.01950 1.84757 1.84767 1.91169 1.91116 1.92395 3.14039 -0.00096 0.00153 -3.13982 0.00230 -3.13944 3.14118 -0.00056 -3.14122 0.00040 0.00013 -3.14142 3.14136 0.00033 0.00002 -3.14101 -0.00033 3.14146 3.14123 -0.00017 0.00003 -3.14140 3.14105 -0.00038 0.00037 -3.14113 -3.14142 0.00027 -0.00022 3.14128 3.14121 -0.00048 -3.13909 1.05824 -1.05350 0.00264 -2.08322 2.08823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000026 0.008932 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893317e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 4 10 12 5 6 7 13 8 14 9 15 9 16 17 11 18 19 1.9014 1.2699 1.4271 1.3754 1.0272 1.4206 1.4201 1.4091 1.0976 1.4119 1.0915 1.4147 1.0954 1.4136 1.0957 1.095 1.5333 1.0997 1.0997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 1 10 10 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 12 12 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 8 17 17 3 11 11 10 18 19 18 19 19 128.4153 116.3994 115.1851 117.1148 122.8751 120.0101 120.1311 119.911 119.9578 119.0888 119.6496 121.2616 120.2337 119.5332 120.2331 121.1932 118.9531 119.8537 119.3431 120.2609 120.396 126.5438 116.0358 117.4203 115.7323 105.8571 105.8554 109.5183 109.5041 110.2305 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 12 12 4 4 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 1 18 19 1 18 179.9103 -0.0884 0.0521 -179.9466 0.1374 -179.8533 179.9971 0.0063 -179.9962 0.0058 0.0025 -179.9955 180.0017 0.0453 0.003 -179.9533 -0.0061 179.9864 179.9919 -0.0155 -0.0051 -179.9895 179.9505 -0.0338 0.0041 -179.9756 -179.9884 0.0319 0.0015 179.9812 179.9858 -0.0346 -180.0389 60.4457 -60.5364 -0.0472 -119.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22405 0.97379 1.01211 1.08596 0.91817 1.79619 1.80232 1.78992 0.22792 0.22739 0.22822 0.83932 0.91794 0.76268 0.82053 0.93673 0.66084 1.13247 0.85921 0.97441 0.84322 1.32318 1.05725 1.02115 0.42515 0.19428 0.36522 1.15914 0.83109 0.82689 0.73527 0.98340 0.98895 1.15604 0.12480 0.16390 0.48264 1.17432 0.81406 0.76920 0.25110 0.82949 0.96207 0.81872 -0.10940 -0.18842 0.19147 1.17429 0.81410 0.74754 0.52575 0.92515 0.92629 0.80239 0.10615 0.16524 0.25978 1.17430 0.81407 0.75245 0.53135 0.95227 0.93281 0.76855 0.06776 0.11721 0.22956 1.17438 0.81414 0.75750 0.49998 0.92633 0.93806 0.75941 0.04129 0.05672 0.23519 1.17439 0.81408 0.75657 0.52510 0.92527 0.94714 0.74905 -0.01999 0.12939 0.23958 1.17437 0.81415 0.75525 0.51130 0.94402 0.91783 0.76743 0.14942 -0.02608 0.24250 1.17447 0.81418 0.79051 0.19160 0.88324 0.87058 0.75830 0.04496 0.03037 0.15841 1.17424 0.81409 0.72621 0.83653 0.87302 0.94938 0.86430 0.14342 0.22831 0.16071 0.49950 0.19845 0.51992 0.25357 0.51078 0.17713 0.51995 0.24654 0.51994 0.24440 0.52018 0.24514 0.51684 0.22760 0.50785 0.19649 -1.7655 3.8236 -1.3907 4.4352 -71.8446 -65.6449 -73.8581 7.4173 -6.0772 -1.8519 -1.3954 4.8043 -3.4089 7.4173 -6.0772 -1.8519 -141.9242 4.3599 -18.4787 -42.3613 9.4610 -20.6466 -16.3311 -3.9551 -5.5324 -3.8279 -3089.9853 -394.0788 -161.6164 -12.7147 -147.4226 -1.2379 -5.7158 -64.2133 -0.0786 -567.1072 -545.8803 -108.1718 -14.2479 -24.9158 -11.3641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.080355 0.000000 3.032412 2.363193 0.000000 4.398647 3.019931 1.427106 0.000000 4.922579 4.415058 2.429531 1.420566 0.000000 5.519219 2.941113 2.500682 1.420087 2.460202 0.000000 6.331619 5.415127 3.730159 2.452181 1.409093 2.838185 0.000000 6.800056 4.303831 3.770566 2.441202 2.816983 1.411856 2.441224 0.000000 7.157458 5.377877 4.260228 2.834552 2.448374 2.461464 1.414725 1.413566 0.000000 2.915114 1.269946 1.375426 2.523436 3.750429 3.054740 4.964088 4.461402 5.258654 0.000000 1.901376 2.381863 2.487030 3.867472 4.885167 4.575928 6.215620 5.974795 6.683732 1.533326 0.000000 2.390484 3.224969 1.027249 2.096547 2.554617 3.392822 3.960616 4.537656 4.775745 2.037043 2.555374 0.000000 4.466414 4.915633 2.637680 2.185822 1.097619 3.453959 2.176002 3.914602 3.442325 4.010491 4.852448 2.310968 0.000000 5.561128 2.224024 2.746109 2.177549 3.446564 1.091535 3.929678 2.187298 3.454801 2.769667 4.281255 3.757798 4.351760 0.000000 6.930703 6.448518 4.598204 3.441909 2.169586 3.933560 1.095393 3.437513 2.182182 5.900855 7.050587 4.643154 2.497152 5.025033 0.000000 7.684674 4.732831 4.660331 3.430695 3.912664 2.166011 3.435425 1.095687 2.177308 5.141210 6.674502 5.507191 5.010283 2.508850 4.345820 0.000000 8.237482 6.392285 5.355163 3.929590 3.441085 3.451971 2.182188 2.182587 1.095041 6.338288 7.775045 5.850625 4.347128 4.359468 2.518110 2.513053 0.000000 2.442782 2.692987 3.199294 4.507824 5.560204 5.097183 6.858844 6.489753 7.264549 2.164978 1.099686 3.310013 5.553635 4.698177 7.708279 7.121597 8.343112 0.000000 2.442754 2.693371 3.198489 4.505926 5.557832 5.095218 6.856024 6.487289 7.261700 2.164792 1.099681 3.308934 5.551490 4.696511 7.705259 7.119150 8.340145 1.804149 0.000000 2.1073235 0.4706350 0.3856785 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3454 LenP2D= 11961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -898.809119398785 -898.729721004590 0.079398394196 -898.936931223020 -0.207210218430 -898.973376670516 -0.036445447496 -899.027682506646 -0.054305836130 -899.029456892413 -0.001774385767 -899.029664536684 -0.000207644271 -899.029693718774 -0.000029182090 -899.029696310002 -0.000002591228 -899.029753784931 -0.000057474929 -899.029753869462 -0.000000084531 -899.029753801178 0.000000068284 -899.029753930739 -0.000000129562 -899.029753942100 -0.000000011361 -899.029753942456 -0.000000000356 -899.029753942478 -0.000000000022 -899.029753942476 0.000000000002 -899.029753942 17 8.963251631998e+02 -3.386340383343e+03 9.561424153084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.94606961e-01 1.50433678e+00 -5.47159096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030268547 -0.006812113 0.031313323 -0.006780335 -0.046039569 0.000115568 0.017176851 0.004165284 -0.003097381 0.005898567 -0.010593005 -0.000448722 -0.003661230 0.014147892 -0.000025232 -0.007942171 -0.025846316 0.001174645 -0.004499830 0.007293527 0.000280457 -0.003750006 -0.001459936 0.000302791 -0.016289390 -0.004527882 0.001652417 -0.007665315 0.041807805 -0.002882629 -0.014302646 0.012842473 -0.024076300 0.003768196 0.003763688 0.000277550 0.003294513 0.006899744 -0.000437285 0.011568642 0.001832875 -0.000924352 -0.003792296 0.004986792 0.000269321 -0.000546509 -0.005978520 0.000213392 -0.006574913 -0.001103213 0.000678344 0.000551890 0.006515846 -0.001001194 0.003277435 -0.001895372 -0.003384712 0.046039569 0.012622391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.051232275411 -899.051275993169 -0.000043717758 -899.051275135759 0.000000857410 -899.051276315131 -0.000001179372 -899.051276358908 -0.000000043777 -899.051276383214 -0.000000024306 -899.051276383582 -0.000000000368 -899.051276383697 -0.000000000115 -899.051276383706 -0.000000000009 -899.051276384 9 8.955768659029e+02 -3.370184168304e+03 9.484220034050e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.85353 -0.27606 -0.69356 -0.38646 -1.11264 0.27169 0.12332 0.57115 0.39431 0.00361 -2.23247 -0.56842 -0.11819 -0.10921 -0.93802 0.29209 0.29145 0.20608 -0.02009 0.10834 0.15987 0.04284 0.04925 0.00479 -0.05813 -0.11881 0.04294 0.03452 -0.10928 -0.00242 -0.00033 0.00666 0.00244 0.01004 0.00238 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22403 0.97423 1.01177 1.08427 0.92653 1.80187 1.78348 1.80188 0.22775 0.22923 0.22790 0.90710 0.67348 0.90669 0.98385 0.60865 0.96144 1.13254 0.85916 0.97554 0.86616 1.29661 1.02721 1.04608 0.44005 0.22784 0.37812 1.15913 0.83111 0.82569 0.73578 0.97354 1.01848 1.13213 0.12498 0.19248 0.44253 1.17440 0.81412 0.76686 0.30421 0.80359 0.94123 0.82352 -0.10708 -0.17565 0.16922 1.17435 0.81412 0.74828 0.55098 0.91750 0.90941 0.79871 0.11282 0.16396 0.24725 1.17436 0.81410 0.75253 0.54954 0.93625 0.90812 0.77935 0.06670 0.13205 0.23100 1.17442 0.81416 0.75720 0.51474 0.91602 0.91809 0.76897 0.03177 0.06913 0.23149 1.17442 0.81412 0.75649 0.53398 0.91258 0.92673 0.76184 -0.01840 0.12551 0.22688 1.17441 0.81419 0.75480 0.52871 0.93581 0.89649 0.77363 0.14771 -0.00022 0.22478 1.17451 0.81422 0.79200 0.22211 0.88254 0.85116 0.75764 0.06349 0.04255 0.15152 1.17448 0.81399 0.73630 0.83606 0.92931 0.69193 0.97154 0.18193 0.07710 0.25493 0.48467 0.19398 0.51492 0.25855 0.50626 0.18886 0.51565 0.25523 0.51536 0.25541 0.51542 0.25338 0.50413 0.19764 0.50413 0.19767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C C C H H H H H H H H -0.077987 -0.249323 -0.435864 0.485575 -0.437367 -0.343985 -0.196005 -0.214168 -0.250312 0.248259 -0.667576 0.321348 0.226527 0.304880 0.229126 0.229235 0.231201 0.298235 0.298200 0.00000 -3.40710893e-01 6.02338278e-01 2.15643356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8660 1.5310 0.5481 1.8424 -63.3877 -72.4474 -74.1324 0.0285 -1.3157 0.2539 6.6015 -2.4583 -4.1432 0.0285 -1.3157 0.2539 -70.1731 -76.2852 16.4333 -48.6353 -39.7561 7.2146 -8.3814 -24.2739 12.4620 -10.4483 -2452.7505 -782.5445 -147.5835 -337.9271 57.3875 -287.2558 -35.1143 99.7831 -55.7792 -616.5992 -474.3510 -165.4559 -15.4219 44.2497 -93.8065 0 -899.0512764 7.865E-9 2.872E-5 4.9080373,-1.8276559,-3.0803814,0.0212141,-0.9781961,0.1888032 C01 [X(C8H8Cl1N1O1)] -0.3407109 0.6023383 0.2156434 @ -0.000050499 0.000002690 0.000014938 -0.000018277 0.000075506 0.000045685 0.000000727 0.000051503 0.000044350 0.000026109 0.000009726 -0.000027658 -0.000013691 -0.000019505 -0.000015565 0.000034685 0.000030991 0.000025209 -0.000001017 -0.000004169 0.000037017 0.000001109 -0.000028214 0.000009905 -0.000015494 0.000003585 -0.000030144 0.000046839 -0.000112202 -0.000080420 -0.000002367 0.000016147 -0.000013104 0.000006630 -0.000007962 0.000000039 -0.000005930 0.000005996 -0.000003272 -0.000014819 -0.000012433 -0.000014668 -0.000003515 -0.000004923 -0.000006789 0.000006393 -0.000004311 0.000001736 -0.000000571 -0.000009739 0.000005208 -0.000003600 0.000008948 0.000003447 0.000007287 -0.000001633 0.000004088 161.54469999999998 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000011485 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-157244.inp" -scrdir="/scratch/" chk=000011485-Freq.chk nprocshared=24 mem=100GB #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 000011485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000045 0.004210 0.001822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.995376e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.1340259266 134 308 134 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.080354 0.000000 3.032412 2.363193 0.000000 4.398647 3.019931 1.427106 0.000000 4.922580 4.415059 2.429532 1.420566 0.000000 5.519219 2.941114 2.500682 1.420087 2.460202 0.000000 6.331620 5.415127 3.730159 2.452181 1.409093 2.838185 0.000000 6.800056 4.303832 3.770567 2.441202 2.816983 1.411856 2.441224 0.000000 7.157458 5.377877 4.260229 2.834552 2.448375 2.461464 1.414725 1.413565 0.000000 2.915114 1.269945 1.375426 2.523436 3.750430 3.054740 4.964089 4.461402 5.258654 0.000000 1.901376 2.381862 2.487029 3.867472 4.885167 4.575928 6.215620 5.974794 6.683732 1.533326 0.000000 2.390485 3.224969 1.027249 2.096547 2.554616 3.392822 3.960616 4.537656 4.775745 2.037043 2.555374 0.000000 4.466415 4.915633 2.637681 2.185823 1.097619 3.453959 2.176002 3.914602 3.442325 4.010492 4.852448 2.310968 0.000000 5.561128 2.224024 2.746109 2.177549 3.446563 1.091535 3.929679 2.187298 3.454800 2.769667 4.281255 3.757798 4.351760 0.000000 6.930704 6.448519 4.598205 3.441909 2.169587 3.933560 1.095392 3.437512 2.182182 5.900855 7.050587 4.643154 2.497153 5.025033 0.000000 7.684674 4.732831 4.660331 3.430694 3.912664 2.166011 3.435425 1.095687 2.177307 5.141210 6.674502 5.507190 5.010283 2.508849 4.345820 0.000000 8.237482 6.392286 5.355163 3.929590 3.441085 3.451971 2.182188 2.182587 1.095041 6.338289 7.775044 5.850625 4.347128 4.359468 2.518109 2.513054 0.000000 2.442781 2.692987 3.199294 4.507824 5.560205 5.097183 6.858844 6.489753 7.264550 2.164978 1.099686 3.310013 5.553636 4.698177 7.708280 7.121597 8.343112 0.000000 2.442753 2.693371 3.198488 4.505926 5.557832 5.095218 6.856024 6.487289 7.261700 2.164792 1.099681 3.308934 5.551490 4.696511 7.705259 7.119150 8.340145 1.804149 0.000000 C8H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:19ClO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s2s3;s1s10;s3;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.1073238 0.4706349 0.3856785 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= 3741 NPrTT= 18782 LenC2= 3454 LenP2D= 11961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -898.836566140942 -896.609371627972 2.227194512970 -898.863101689740 -2.253730061768 -899.029973619109 -0.166871929369 -899.041889471244 -0.011915852135 -899.050104458557 -0.008214987313 -899.051264072001 -0.001159613444 -899.051301441405 -0.000037369404 -899.051305609494 -0.000004168089 -899.051282123112 0.000023486382 -899.051282145289 -0.000000022177 -899.051282212033 -0.000000066744 -899.051282281662 -0.000000069629 -899.051282285208 -0.000000003547 -899.051282285621 -0.000000000412 -899.051282285633 -0.000000000012 -899.051282285646 -0.000000000013 -899.051282286 17 8.955767986531e+02 -3.370184056782e+03 9.484219499163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42217351. IVT= 76696 IEndB= 76696 NGot= 13421772800 MDV= 13380785570 LenX= 13380785570 LenY= 13380767173 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 13421772472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 2.99D+02 1.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 9.66D+01 2.11D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 6.10D-01 1.16D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 4.47D-04 2.27D-03. 44 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 1.23D-07 3.91D-05. 9 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 1.96D-11 6.12D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 2.62D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.996 -4.178 116.878 0.018 0.013 44.833 260.941 -6.263 270.447 0.061 0.037 64.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.700S 2017-04-17T02:54:42.000+02:00 -100.71382 -18.75941 -14.05932 -10.02913 -9.97953 -9.96532 -9.91939 -9.91705 -9.91345 -9.91142 -9.90872 -9.19243 -7.01791 -7.00519 -7.00404 -0.97215 -0.88214 -0.79327 -0.77633 -0.69570 -0.68543 -0.65669 -0.58895 -0.56783 -0.52453 -0.50152 -0.45714 -0.44617 -0.44260 -0.40428 -0.39912 -0.38557 -0.38245 -0.37834 -0.36420 -0.33107 -0.32753 -0.31256 -0.29017 -0.28482 -0.27184 -0.23492 -0.22564 -0.20904 -0.06557 -0.05279 -0.04608 -0.01257 0.06298 0.07461 0.09690 0.10291 0.12289 0.12910 0.13565 0.15374 0.16573 0.16865 0.17853 0.18584 0.21854 0.23536 0.24420 0.26020 0.26552 0.27108 0.27890 0.29125 0.29699 0.31689 0.32563 0.33592 0.34527 0.35599 0.36450 0.38135 0.38354 0.39193 0.39863 0.42468 0.43045 0.43348 0.46882 0.46933 0.48013 0.50312 0.56620 0.56905 0.58539 0.60826 0.61145 0.62749 0.64877 0.65968 0.68407 0.70058 0.73463 0.77053 0.79178 0.81959 0.86284 0.87305 0.90246 0.90900 0.94419 0.95908 1.00316 1.00936 1.03795 1.05932 1.11081 1.11707 1.18823 1.21451 1.27549 1.33009 1.39320 1.47318 1.66599 5.87532 5.89547 5.91207 8.67960 22.27966 22.38262 22.53351 22.54824 22.56085 22.62361 22.66599 22.76137 31.48133 41.52614 217.55847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C C C H H H H H H H H -0.077980 -0.249267 -0.435908 0.485460 -0.437397 -0.343654 -0.195980 -0.214164 -0.250343 0.248109 -0.667588 0.321354 0.226531 0.304805 0.229118 0.229230 0.231227 0.298242 0.298203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.077980 -0.249267 -0.114554 0.485460 -0.210866 -0.038849 0.033138 0.015066 -0.019115 0.248109 -0.071143 0.00000 1.87200613e-01 -7.00229781e-01 1.70804281e-03 1.55996461e+02 -4.17794855e+00 1.16878346e+02 1.81425676e-02 1.33561730e-02 4.48328638e+01 -4.4931 0.0028 0.0030 0.0031 2.6815 6.6959 42.4800 79.2182 90.3091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4782 79.2105 90.2989 109.0358 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