Gaussian 09 GINC-KIMIK2073 CBGUSER 000182245 EM64L-G09RevD.01 17-Oct-2017 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 205.98140319999993 0 1 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24877.inp" -scrdir="/scratch/" chk=000182245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 6 7 7 8 10 12 12 12 8 10 11 9 12 9 11 7 13 14 8 10 9 11 15 16 17 1.7004 1.6988 1.3221 1.35 1.4645 1.3748 1.3563 1.3707 1.0078 1.0079 1.4198 1.4267 1.4104 1.3977 1.0947 1.0961 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 13 6 6 8 1 1 7 4 4 5 2 2 7 3 3 5 4 4 4 15 15 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 13 14 14 8 10 10 7 9 9 5 8 8 7 11 11 5 10 10 15 16 17 16 17 17 117.4371 115.3816 121.4226 121.4597 117.1176 121.5708 121.2661 117.1631 121.1826 119.4545 119.3629 119.7901 116.3381 123.8718 121.6096 119.8537 118.5367 115.3636 118.9525 125.6838 109.8474 100.9767 109.843 112.3998 110.9307 112.4006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 11 11 9 9 13 13 14 14 6 6 10 10 6 6 8 8 1 1 7 7 2 2 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 12 12 12 9 9 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 5 8 15 16 17 4 8 3 10 8 10 8 10 1 9 1 9 2 11 2 11 4 5 4 5 3 5 3 5 -0.0011 179.999 -61.12 -179.9814 61.1582 179.9995 -0.0006 179.9996 0.0003 179.9656 -0.0437 0.0429 -179.9664 -0.0137 179.9847 179.9953 -0.0063 0.0136 -179.985 -179.9953 0.006 0.0021 -179.9978 -179.9963 0.0037 -0.0011 179.9982 179.9976 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3702 LenP2D= 12395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.01807 0.01886 0.01899 0.01940 0.01977 0.02051 0.02079 0.02079 0.02139 0.02175 0.02353 0.10055 0.10628 0.14453 0.15997 0.16000 0.16041 0.16503 0.17492 0.24630 0.25000 0.25000 0.25000 0.25000 0.25000 0.25810 0.28339 0.29834 0.34122 0.34257 0.34275 0.35943 0.38001 0.40139 0.40840 0.43270 0.46198 0.46335 0.46837 0.49252 0.49796 0.52380 0.57766 0.58490 RFO step: Lambda=-6.98603664D-06. 1 2 3 0.00241741 0.00000306 0.00000000 0.00000204 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42757 3.42955 2.63906 2.60403 2.79753 2.56736 2.52582 2.59580 1.92335 1.92382 2.69317 2.70903 2.66867 2.63918 2.08435 2.07708 2.08435 2.03718 2.06509 2.09303 2.09023 2.09993 2.13015 2.12041 2.03262 2.07251 2.11213 2.09854 2.08964 2.06820 2.12535 2.08285 2.13132 2.06901 2.02646 2.08097 2.17576 1.92971 1.81779 1.92970 1.94139 1.90310 1.94139 -0.00001 3.14157 -1.05459 -3.14152 1.05474 3.14159 0.00000 -3.14159 0.00000 3.14158 -0.00004 0.00003 -3.14158 -0.00002 3.14158 -3.14159 0.00001 0.00002 -3.14158 3.14159 -0.00001 0.00001 3.14159 -3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00017 -0.00041 -0.00003 -0.00133 -0.00029 0.00044 -0.00006 -0.00064 -0.00004 -0.00006 0.00005 0.00007 -0.00026 0.00008 -0.00005 -0.00004 -0.00005 -0.00089 -0.00016 0.00000 0.00005 -0.00005 0.00015 0.00019 -0.00034 -0.00006 -0.00026 0.00031 -0.00019 0.00023 -0.00004 -0.00009 -0.00013 0.00022 0.00013 -0.00014 0.00001 -0.00018 -0.00024 -0.00018 0.00015 0.00026 0.00015 0.00000 0.00000 -0.00005 0.00000 0.00005 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 0.00015 0.00012 0.00012 0.00003 0.00006 -0.00001 -0.00009 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 0.00013 0.00003 -0.00004 -0.00003 0.00007 0.00008 0.00010 -0.00018 -0.00011 -0.00007 0.00018 0.00006 0.00007 -0.00013 -0.00008 -0.00001 0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00111 -0.00061 0.00037 -0.00227 -0.00042 0.00085 -0.00030 -0.00147 -0.00015 -0.00018 0.00010 0.00017 -0.00051 0.00015 -0.00025 -0.00011 -0.00026 -0.00296 -0.00043 -0.00012 0.00025 -0.00013 0.00084 0.00105 -0.00190 -0.00059 -0.00113 0.00172 -0.00073 0.00128 -0.00054 -0.00059 -0.00048 0.00107 0.00053 -0.00061 0.00008 -0.00099 -0.00129 -0.00099 0.00068 0.00172 0.00069 0.00000 0.00001 -0.00046 -0.00003 0.00040 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00126 -0.00049 0.00049 -0.00224 -0.00036 0.00084 -0.00039 -0.00154 -0.00018 -0.00021 0.00009 0.00016 -0.00052 0.00010 -0.00029 -0.00011 -0.00029 -0.00284 -0.00040 -0.00016 0.00022 -0.00006 0.00093 0.00116 -0.00208 -0.00070 -0.00120 0.00191 -0.00067 0.00134 -0.00067 -0.00067 -0.00049 0.00116 0.00054 -0.00063 0.00008 -0.00098 -0.00130 -0.00097 0.00067 0.00173 0.00067 0.00000 0.00001 -0.00047 -0.00003 0.00041 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 3.42882 3.42905 2.63955 2.60180 2.79717 2.56820 2.52543 2.59426 1.92318 1.92361 2.69327 2.70919 2.66815 2.63928 2.08406 2.07697 2.08406 2.03434 2.06469 2.09287 2.09045 2.09987 2.13108 2.12157 2.03054 2.07181 2.11093 2.10045 2.08897 2.06954 2.12468 2.08218 2.13083 2.07017 2.02700 2.08034 2.17584 1.92873 1.81649 1.92873 1.94206 1.90483 1.94206 -0.00001 3.14158 -1.05506 -3.14155 1.05515 -3.14159 0.00000 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001330 0.000246 0.009408 0.002418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.011120e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 6 7 7 8 10 12 12 12 8 10 11 9 12 9 11 7 13 14 8 10 9 11 15 16 17 1.8138 1.8148 1.3965 1.378 1.4804 1.3586 1.3366 1.3736 1.0178 1.018 1.4252 1.4336 1.4122 1.3966 1.103 1.0991 1.103 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 7 7 13 6 6 8 1 1 7 4 4 5 2 2 7 3 3 5 4 4 4 15 15 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 13 14 14 8 10 10 7 9 9 5 8 8 7 11 11 5 10 10 15 16 17 16 17 17 116.7219 118.3208 119.9217 119.7614 120.317 122.0488 121.4907 116.4604 118.7461 121.0162 120.2377 119.7276 118.4989 121.7735 119.3386 122.1157 118.5458 116.1077 119.2306 124.6617 110.5642 104.1517 110.5637 111.2337 109.0399 111.2333 -DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 D28 12 12 9 9 9 11 11 9 9 13 13 14 14 6 6 10 10 6 6 8 8 1 1 7 7 2 2 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 9 9 12 12 12 9 9 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 5 8 15 16 17 4 8 3 10 8 10 8 10 1 9 1 9 2 11 2 11 4 5 4 5 3 5 3 -0.0008 179.9989 -60.4237 -179.9961 60.4323 -180.0001 0.0002 180.0001 -0.0003 179.999 -0.0021 0.0017 -179.9995 -0.0009 179.9993 180.0002 0.0005 0.0011 -179.9994 -180.0 -0.0005 0.0003 -180.0001 180.0 -0.0003 -0.0005 179.9999 -180.0 -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 0 205.98140319999993 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.452820 0.000000 5.762719 2.900710 0.000000 2.858365 5.809555 4.619327 0.000000 3.994052 3.979809 2.263587 2.357281 0.000000 3.031452 3.040942 4.779510 4.780980 4.245127 0.000000 2.721621 2.731638 3.633720 3.648143 2.874431 1.370709 0.000000 1.700412 4.017018 4.064750 2.345480 2.457806 2.435659 1.419790 0.000000 2.690597 4.459672 3.499694 1.349988 1.374814 3.707990 2.443131 1.410418 0.000000 4.016462 1.698792 2.343262 4.112298 2.450465 2.438061 1.426669 2.429122 2.762974 0.000000 4.441484 2.683934 1.322136 3.556112 1.356286 3.691949 2.427819 2.742795 2.308282 1.397735 0.000000 4.316556 6.625787 4.808731 1.464487 2.709925 6.089088 4.849140 3.687581 2.406062 4.987855 4.065573 0.000000 4.035996 2.639995 4.935214 5.681570 4.844773 1.007758 2.082003 3.354091 4.522629 2.660958 4.043337 6.927431 0.000000 2.632713 4.045528 5.674264 4.922754 4.850640 1.007927 2.082509 2.663162 4.060220 3.358286 4.507642 6.327869 1.719735 0.000000 4.832612 6.566646 4.552689 2.105162 2.682995 6.326069 5.046245 4.028774 2.710500 5.006297 3.971101 1.094702 7.102470 6.650794 0.000000 4.575015 7.608395 5.901145 1.989355 3.764560 6.769186 5.624045 4.333556 3.231125 5.938745 5.112276 1.096127 7.669342 6.869149 1.820543 0.000000 4.832499 6.567050 4.553246 2.105106 2.683456 6.326349 5.046495 4.028886 2.710698 5.006671 3.971575 1.094701 7.102670 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97445 1.00947 1.09049 0.92140 1.79842 1.78785 1.80273 0.22699 0.22790 0.22743 0.87587 0.74130 0.92246 0.82830 0.60610 0.95548 0.74381 1.22405 0.97444 1.00958 1.08906 0.92604 1.78290 1.80314 1.80300 0.22827 0.22660 0.22741 0.67893 0.93585 0.92586 0.50519 0.92565 0.95770 1.13093 0.86132 1.02726 0.90205 1.38263 1.17707 1.38720 0.44074 0.33579 0.48759 1.13228 0.85938 0.94584 0.88125 1.01507 1.14926 1.29041 0.18724 0.31584 0.46654 1.15967 0.83040 0.87874 0.74370 0.96460 1.05205 0.93848 -0.00537 0.17721 0.32961 1.15899 0.83142 0.81366 0.74357 0.99356 0.97099 1.20843 0.20890 0.19323 0.54250 1.17438 0.81407 0.76863 0.20013 0.90865 0.86979 0.79543 -0.26806 -0.15931 0.15946 1.17412 0.81402 0.72291 0.72895 0.89556 0.82459 0.94858 0.02772 0.03388 0.28931 1.17435 0.81407 0.78091 0.19484 0.80741 0.91026 0.82816 -0.02408 0.08095 0.18961 1.17411 0.81410 0.72479 0.70507 0.79580 0.92789 0.95260 -0.02949 0.14792 0.30237 1.17432 0.81411 0.78355 0.17249 0.89087 0.78237 0.85939 0.11425 0.07178 0.17033 1.17436 0.81425 0.75617 0.67414 0.87383 0.77564 0.98754 0.15814 0.08826 0.20076 0.49178 0.18197 0.49118 0.18178 0.51304 0.24399 0.51501 0.25117 0.51304 0.24400 -0.2329 2.6690 -0.0012 2.6791 -73.8231 -79.6802 -82.8039 -12.9167 0.0025 -0.0034 4.9460 -0.9111 -4.0349 -12.9167 0.0025 -0.0034 50.0566 -1.3995 -0.0353 0.7652 -16.2443 -0.0149 13.7990 -20.4424 -0.0179 0.0063 -1869.7909 -1192.1606 -88.9698 -156.5176 0.0596 -113.6941 -0.0576 0.0492 -0.0419 -506.0682 -362.6871 -229.4087 -0.0212 0.0307 -16.0611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.98140319999993 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.598282 0.000000 5.945659 3.059992 0.000000 3.023874 5.968232 4.685756 0.000000 4.088775 4.086014 2.319408 2.366709 0.000000 3.056210 3.067925 4.857660 4.846355 4.219927 0.000000 2.794152 2.810374 3.711857 3.705981 2.846299 1.373638 0.000000 1.813789 4.112949 4.132518 2.397959 2.420864 2.448595 1.425166 0.000000 2.814933 4.590244 3.569334 1.377993 1.358587 3.727566 2.460176 1.412199 0.000000 4.108438 1.814837 2.409486 4.153786 2.420803 2.449331 1.433558 2.430406 2.775819 0.000000 4.549926 2.817631 1.396530 3.576778 1.336606 3.700664 2.432902 2.736400 2.314136 1.396595 0.000000 4.500856 6.761431 4.817518 1.480388 2.721090 6.145113 4.893924 3.735710 2.434132 5.003083 4.057349 0.000000 4.069980 2.598568 4.984342 5.742501 4.806700 1.017795 2.077874 3.365315 4.536402 2.652087 4.033863 6.970533 0.000000 2.588731 4.081826 5.750032 4.964550 4.809718 1.018041 2.076442 2.655103 4.056374 3.367709 4.507770 6.370169 1.765895 0.000000 5.021090 6.686413 4.534361 2.134301 2.693943 6.373701 5.083065 4.073528 2.741176 5.008348 3.949896 1.102991 7.132316 6.688895 0.000000 4.831976 7.780318 5.916658 2.048248 3.791389 6.894244 5.727006 4.446111 3.299300 5.994734 5.126756 1.099144 7.780973 6.988228 1.817379 0.000000 5.021094 6.686519 4.534487 2.134296 2.694047 6.373767 5.083135 4.073574 2.741231 5.008446 3.950007 1.102993 7.132388 6.688940 1.796371 1.817375 0.000000 0.9292656 0.5525358 0.3472800 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= 140 140 140 140 142 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3680 LenP2D= 12276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1435.38458512417 -1435.39952281509 -0.014937690923 -1435.49335421956 -0.093831404469 -1435.49443421480 -0.001079995233 -1435.52125578215 -0.026821567356 -1435.52301730196 -0.001761519813 -1435.52315148676 -0.000134184793 -1435.52317384728 -0.000022360520 -1435.52335988477 -0.000186037497 -1435.52335972327 0.000000161500 -1435.52336002229 -0.000000299017 -1435.52336015809 -0.000000135799 -1435.52336019511 -0.000000037016 -1435.52336019598 -0.000000000874 -1435.52336019601 -0.000000000033 -1435.52336019603 -0.000000000014 -1435.52336019602 0.000000000010 -1435.52336020 17 1.431409919931e+03 -5.201229354215e+03 1.431190924580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16114635e-02 1.05005577e+00 -4.89598578e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 0.023674892 0.050317724 0.000001069 -0.058036655 -0.001440150 0.000002100 -0.025565904 -0.052958647 -0.000002279 0.012951545 0.004302034 0.000002799 -0.005248953 0.016099434 0.000002857 -0.001963882 0.001542517 -0.000020519 0.001835340 0.000199674 0.000010734 -0.023842045 -0.043617055 0.000001146 -0.020960749 -0.012207473 -0.000003469 0.049175091 0.000857733 0.000000963 0.038263407 0.043734755 -0.000002511 0.005260750 0.007140281 0.000001243 -0.008941279 -0.004144241 0.000005340 0.007702607 0.006185743 0.000005105 0.000416563 -0.004936717 0.002780918 0.004858046 -0.006135044 -0.000002048 0.000421225 -0.004940568 -0.002783448 0.058036655 0.019632809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1435.54104920707 -1435.54109452814 -0.000045321073 -1435.54108640751 0.000008120636 -1435.54110255724 -0.000016149730 -1435.54128178723 -0.000179230000 -1435.54128166426 0.000000122979 -1435.54128177864 -0.000000114380 -1435.54128198261 -0.000000203970 -1435.54128201070 -0.000000028093 -1435.54128201090 -0.000000000196 -1435.54128201101 -0.000000000111 -1435.54128201101 -0.000000000007 -1435.54128201 12 1.430694325101e+03 -5.163671983802e+03 1.412814189506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730371 -100.725844 -24.287885 -18.814125 -14.044030 -14.025893 -10.039639 -10.025131 -10.006620 -9.985956 -9.981839 -9.954106 -9.208992 -9.204525 -7.035092 -7.030524 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97487 1.00983 1.09147 0.92936 1.79875 1.78555 1.80292 0.22739 0.22862 0.22772 0.87448 0.70489 0.92115 0.87232 0.63055 0.97365 0.74384 1.22400 0.97491 1.00983 1.09166 0.93043 1.78104 1.80298 1.80311 0.22903 0.22700 0.22769 0.64692 0.92908 0.92373 0.55098 0.94877 0.97455 1.13101 0.86128 1.02958 0.91329 1.37842 1.14463 1.38985 0.45894 0.35905 0.50012 1.13234 0.85933 0.94907 0.89261 1.00146 1.13525 1.29230 0.20005 0.31492 0.46851 1.15958 0.83050 0.87552 0.70915 0.97986 1.06018 0.94554 -0.01854 0.16482 0.32634 1.15902 0.83140 0.81437 0.75093 0.98996 0.96654 1.20292 0.21142 0.19415 0.53446 1.17440 0.81409 0.77005 0.21556 0.90449 0.87293 0.79119 -0.27417 -0.16509 0.16984 1.17427 0.81402 0.71951 0.77994 0.87716 0.78207 0.93669 0.00869 0.03806 0.28312 1.17437 0.81412 0.78042 0.21104 0.80727 0.90383 0.82868 -0.02025 0.06726 0.18751 1.17427 0.81409 0.72120 0.74956 0.75074 0.91361 0.93698 -0.01208 0.09708 0.29262 1.17438 0.81415 0.77856 0.23323 0.88931 0.76597 0.85292 0.12305 0.05622 0.17309 1.17438 0.81429 0.75341 0.67971 0.88533 0.75849 0.98225 0.16473 0.08756 0.20309 0.48526 0.18427 0.48485 0.18451 0.50977 0.24745 0.51295 0.24940 0.50977 0.24746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl F O N N C C C C C C H H H H H -0.021345 -0.019543 -0.166167 -0.245839 -0.032946 -0.655172 0.726714 -0.413538 0.245757 -0.438088 0.139112 -0.503240 0.330469 0.330633 0.242775 0.237644 0.242773 0.00000 1.33897370e-02 9.88058258e-01 5.72505842e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0340 2.5114 0.0001 2.5116 -74.5650 -80.6512 -83.2311 -14.5063 -0.0009 0.0007 4.9175 -1.1688 -3.7487 -14.5063 -0.0009 0.0007 55.9514 -9.0634 -0.0336 4.1719 -20.6356 -0.0101 15.0203 -23.0438 -0.0069 -0.0022 -1926.2649 -1272.3377 -89.5246 -173.1806 0.0202 -120.9546 -0.0332 0.0302 -0.0469 -529.6867 -376.7678 -243.0492 -0.0085 0.0034 -17.0613 0 -1435.541282 5.842E-9 3.804E-4 3.6560306,-0.8689612,-2.7870694,-10.7850734,-0.0006932,0.0005064 C01 [X(C6H5Cl2F1N2O1)] 0.0133897 0.9880583 0.0000573 @ 0.000123391 0.000124606 0.000000046 0.000411820 0.000011551 0.000000085 -0.000075888 0.000060611 -0.000000131 -0.000888424 0.000037100 0.000000571 -0.000145683 -0.000459337 -0.000000401 0.000410996 -0.000520486 -0.000001373 -0.000697240 0.001021778 0.000002038 -0.000197688 -0.000831638 -0.000000873 0.001557565 0.000729889 0.000000377 -0.000147962 -0.000113292 -0.000000955 0.000128698 -0.000152865 0.000000581 -0.000247170 -0.000466971 -0.000001327 0.000037610 0.000022965 0.000000288 -0.000080170 -0.000028471 0.000000186 -0.000049038 0.000193236 0.000043174 -0.000091670 0.000178240 0.000000197 -0.000049148 0.000193084 -0.000042482 205.98140319999993 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182245 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5Cl2FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.98140319999993 0 1 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25799.inp" -scrdir="/scratch/" chk=000182245-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 000182245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 0 0 0 0 0 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 (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| 0.001566 0.000390 0.007695 0.002421 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.852432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.6221860015 146 332 146 53 53 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.98140319999993 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.598281 0.000000 5.945659 3.059992 0.000000 3.023874 5.968232 4.685756 0.000000 4.088775 4.086014 2.319408 2.366709 0.000000 3.056210 3.067924 4.857660 4.846355 4.219927 0.000000 2.794152 2.810373 3.711857 3.705981 2.846299 1.373639 0.000000 1.813789 4.112949 4.132518 2.397959 2.420865 2.448595 1.425166 0.000000 2.814933 4.590243 3.569334 1.377994 1.358587 3.727565 2.460175 1.412198 0.000000 4.108438 1.814837 2.409486 4.153787 2.420803 2.449331 1.433557 2.430406 2.775818 0.000000 4.549926 2.817631 1.396531 3.576778 1.336606 3.700664 2.432902 2.736400 2.314136 1.396595 0.000000 4.500855 6.761431 4.817519 1.480388 2.721090 6.145113 4.893924 3.735710 2.434132 5.003083 4.057349 0.000000 4.069980 2.598568 4.984342 5.742501 4.806701 1.017795 2.077874 3.365316 4.536401 2.652088 4.033864 6.970533 0.000000 2.588731 4.081826 5.750032 4.964550 4.809719 1.018042 2.076442 2.655103 4.056374 3.367709 4.507770 6.370169 1.765895 0.000000 5.021090 6.686413 4.534361 2.134301 2.693943 6.373701 5.083065 4.073528 2.741176 5.008347 3.949895 1.102991 7.132316 6.688895 0.000000 4.831975 7.780318 5.916659 2.048247 3.791389 6.894243 5.727006 4.446111 3.299301 5.994734 5.126756 1.099144 7.780973 6.988228 1.817379 0.000000 5.021094 6.686519 4.534487 2.134297 2.694047 6.373767 5.083135 4.073574 2.741231 5.008446 3.950006 1.102994 7.132388 6.688940 1.796371 1.817376 0.000000 C6H5Cl2FN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.98140319999993 AuxInfo=1/0/N:12,10,8,7,11,9,2,1,3,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,11.2/rA:17ClClFON2NC3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s4s5s8;s2s7;s3s5s10;s4;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.9292656 0.5525358 0.3472800 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= 4095 NPrTT= 20365 LenC2= 3680 LenP2D= 12276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1435.40631461321 -1435.40504855713 0.001266056082 -1435.50420248003 -0.099153922895 -1435.49656015270 0.007642327328 -1435.53383156458 -0.037271411878 -1435.54097695256 -0.007145387983 -1435.54117739904 -0.000200446485 -1435.54121857910 -0.000041180056 -1435.54122103467 -0.000002455570 -1435.54126286453 -0.000041829865 -1435.54126285728 0.000000007253 -1435.54126289935 -0.000000042065 -1435.54126305738 -0.000000158034 -1435.54126306151 -0.000000004135 -1435.54126306247 -0.000000000955 -1435.54126306247 0.000000000000 -1435.54126306250 -0.000000000029 -1435.54126306250 -0.000000000005 -1435.54126306 18 1.430694397699e+03 -5.163672188723e+03 1.412814341959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.13D-15 1.85D-09 XBig12= 2.97D+02 8.80D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.13D-15 1.85D-09 XBig12= 8.60D+01 2.46D+00. 51 vectors produced by pass 2 Test12= 9.13D-15 1.85D-09 XBig12= 6.70D-01 1.68D-01. 51 vectors produced by pass 3 Test12= 9.13D-15 1.85D-09 XBig12= 1.31D-03 4.66D-03. 45 vectors produced by pass 4 Test12= 9.13D-15 1.85D-09 XBig12= 4.82D-07 1.28D-04. 13 vectors produced by pass 5 Test12= 9.13D-15 1.85D-09 XBig12= 7.00D-11 9.18D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.85D-09 XBig12= 8.19D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.124 6.271 122.767 -0.002 -0.006 44.185 282.702 8.152 252.020 -0.004 -0.014 63.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528.900S 2017-10-17T11:31:37.000+02:00 -100.73036 -100.72584 -24.28789 -18.81413 -14.04403 -14.02589 -10.03964 -10.02513 -10.00662 -9.98595 -9.98184 -9.95411 -9.20898 -9.20452 -7.03508 -7.03052 -7.02083 -7.02053 -7.01632 -7.01620 -1.12237 -1.00159 -0.90737 -0.88078 -0.81164 -0.80235 -0.72619 -0.70573 -0.65315 -0.59754 -0.59039 -0.54141 -0.51758 -0.47950 -0.46389 -0.44973 -0.44140 -0.44124 -0.41247 -0.38943 -0.38906 -0.38002 -0.34637 -0.34440 -0.32051 -0.31189 -0.30245 -0.29849 -0.28881 -0.27968 -0.25699 -0.21888 -0.21482 -0.05942 -0.05494 -0.05464 -0.02369 0.03627 0.05358 0.06672 0.07759 0.09659 0.10035 0.15328 0.17157 0.17992 0.19111 0.20786 0.21245 0.21901 0.23387 0.25133 0.25329 0.25887 0.28844 0.31783 0.31804 0.31870 0.33397 0.34451 0.36162 0.37728 0.38327 0.40695 0.41925 0.42700 0.43936 0.45574 0.47514 0.48431 0.49280 0.51881 0.55692 0.59785 0.63475 0.63980 0.68046 0.68638 0.68846 0.70360 0.71473 0.74007 0.75587 0.78947 0.79759 0.82219 0.85955 0.87718 0.90218 0.90581 0.95420 0.97518 1.00407 1.02463 1.05365 1.06968 1.07624 1.09628 1.12234 1.13106 1.16693 1.24963 1.38578 1.40385 1.76601 1.94019 5.85596 5.86110 5.88247 5.89431 5.89727 5.90929 8.78132 8.85761 22.21082 22.47481 22.50534 22.53753 22.61784 22.70136 31.45815 31.50524 41.53764 52.98158 217.67762 217.77282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl F O N N C C C C C C H H H H H -0.021341 -0.019523 -0.166185 -0.245845 -0.032972 -0.655129 0.726698 -0.413406 0.245742 -0.438117 0.139029 -0.503240 0.330464 0.330625 0.242777 0.237649 0.242774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F O N N C C C C C C -0.021341 -0.019523 -0.166185 -0.245845 -0.032972 0.005960 0.726698 -0.413406 0.245742 -0.438117 0.139029 0.219961 0.00000 -2.10496421e-01 9.65463003e-01 -5.76158915e-05 1.48124221e+02 6.27072996e+00 1.22766832e+02 -2.11066011e-03 -5.65038686e-03 4.41848630e+01 0.0021 0.0037 0.0044 6.5745 7.4170 8.2654 71.4899 101.7448 112.2120 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 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 71.4862 101.7409 112.2110 142.2928 166.7041 187.1175 214.6213 239.0892 294.8478 302.8112 329.8638 344.1745 373.5209 429.6801 512.1491 518.0976 556.5597 569.8792 621.7343 642.2643 645.9403 704.6136 724.3807 906.0628 998.4059 1032.3148 1085.0938 1113.9075 1117.7980 1152.9450 1324.6076 1362.8914 1412.1975 1452.0322 1455.7219 1465.3605 1485.3703 1537.1248 1589.1153 1631.0493 3003.4643 3105.7339 3147.8491 3533.9342 3679.8451 7.0281 9.4352 2.6310 1.3164 4.6311 16.5120 5.4964 9.4655 9.9846 7.0006 6.6124 7.6494 8.5910 6.3717 1.1073 1.1580 13.3914 7.9158 12.1496 11.5058 4.7232 8.5243 12.1658 9.1060 9.8733 5.7457 2.8057 1.2509 2.9157 1.5181 6.3539 6.3999 2.5693 1.0497 2.0604 1.0855 5.4857 7.2342 2.7494 1.8323 1.0294 1.1046 1.1048 1.0448 1.1048 0.0212 0.0575 0.0195 0.0157 0.0758 0.3406 0.1492 0.3188 0.5114 0.3782 0.4239 0.5339 0.7062 0.6931 0.1711 0.1831 2.4440 1.5147 2.7671 2.7964 1.1611 2.4935 3.7612 4.4045 5.7987 3.6076 1.9463 0.9145 2.1464 1.1890 6.5685 7.0040 3.0190 1.3040 2.5725 1.3733 7.1310 10.0706 4.0907 2.8719 5.4714 6.2777 6.4503 7.6880 8.8142 3.5299 0.0115 7.2784 2.0214 4.8806 1.7311 0.0347 3.7615 3.7010 4.0383 4.2633 0.0243 1.3414 0.1881 97.6645 191.6340 0.2093 1.2189 0.2272 0.2537 14.0128 74.2614 21.1922 6.3318 82.0880 99.2230 41.5907 0.0933 74.6335 36.1510 144.0051 263.4003 60.2912 14.5454 123.3860 13.8802 0.1710 62.1788 81.0926 482.6539 43.8303 26.4958 18.9438 91.4045 56.8141 17 17 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.32 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.36 0.00 0.00 0.12 0.00 0.00 0.08 -0.13 -0.12 0.38 0.00 0.00 0.52 0.13 0.12 0.38 0.00 0.00 0.28 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.40 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.38 0.00 0.00 -0.40 0.03 -0.20 0.25 0.00 0.00 0.06 -0.03 0.20 0.25 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 -0.16 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