Gaussian 09 GINC-KIMIK2077 CBGUSER 000138308 EM64L-G09RevD.01 12-Jul-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 173.55539999999996 0 1 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24408.inp" -scrdir="/scratch/" chk=000138308.chk nprocshared=4 mem=3GB #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 000138308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 7 12 5 6 7 8 13 9 14 10 11 15 11 16 12 17 18 1.7207 1.2487 1.1604 1.3948 1.395 1.4542 1.3949 1.0853 1.3949 1.0868 1.5375 1.395 1.087 1.395 1.087 1.4696 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 2 2 4 5 5 11 6 6 11 7 7 7 12 12 17 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 8 13 13 9 14 14 4 10 10 11 15 15 11 16 16 12 17 18 17 18 18 8 9 9 120.0024 119.9876 120.01 119.9993 122.6013 117.3994 120.0024 121.4135 118.5841 120.6299 119.4378 119.9323 120.004 119.2303 120.7656 119.9959 119.2143 120.7898 113.4061 108.4367 108.4843 108.6591 108.4612 109.3375 120.0052 119.9988 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 3 3 12 12 10 10 2 2 -1 -2 180.2058 estimate D2E/DX2|estimate D2E/DX2 180.0228 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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 2 2 2 4 4 4 5 5 15 15 6 6 16 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 13 8 13 9 14 9 14 2 10 2 10 11 15 11 15 11 16 11 16 12 17 18 12 17 18 1 9 1 9 1 8 1 8 0.0 -179.9267 179.9184 -0.0083 0.0 179.9884 -179.9184 0.07 179.9713 -0.003 -0.1102 179.9154 0.0 -179.9914 179.9304 -0.061 0.0 -179.9976 -179.9888 0.0136 -0.8289 119.9541 -121.3947 179.1458 -60.0712 58.5799 179.9609 0.0 -0.0478 179.9913 -179.9609 0.0 0.0367 179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3561 LenP2D= 12448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.59D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.01353 0.01910 0.02134 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.03511 0.05193 0.07081 0.07279 0.07810 0.12962 0.14435 0.16001 0.16022 0.16068 0.16223 0.16838 0.21435 0.22327 0.22725 0.24031 0.25004 0.25160 0.27158 0.28687 0.29103 0.34083 0.34209 0.35157 0.35168 0.35186 0.35527 0.35898 0.38589 0.41759 0.42449 0.45137 0.46467 0.47115 0.47926 0.83331 1.18501 RFO step: Lambda=-4.08999983D-07. 1 2 3 0.00157571 0.00000257 0.00000000 0.00000196 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.43031 2.37829 2.25144 2.68705 2.68881 2.83179 2.66411 2.06879 2.65806 2.06875 2.93099 2.66407 2.06635 2.66733 2.06634 2.77455 2.09358 2.09353 2.07727 2.15006 2.05586 2.10678 2.11355 2.06286 2.11038 2.06527 2.10753 2.12667 2.11308 2.04343 2.07255 2.11024 2.10040 2.07051 2.11132 2.10135 1.98051 1.90591 1.90589 1.90380 1.90378 1.86012 2.07591 2.07841 2.12887 3.16277 3.14466 0.00004 -3.14153 3.14157 0.00001 -0.00008 3.14157 3.14156 0.00003 -3.13879 -0.00099 0.00275 3.14055 0.00001 -3.14157 3.14158 0.00000 0.00008 -3.14150 -3.14157 0.00003 -0.00189 2.12587 -2.12962 -3.13972 -1.01196 1.01574 -3.14159 -0.00001 -0.00002 3.14156 3.14155 -0.00003 -0.00005 3.14155 0.00002 0.00002 0.00010 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00019 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00006 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 0.00005 -0.00005 -0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00001 0.00003 0.00009 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00006 0.00004 -0.00001 0.00003 -0.00003 -0.00007 0.00000 0.00000 -0.00008 0.00007 0.00001 0.00004 -0.00014 0.00010 0.00005 -0.00018 0.00012 0.00015 -0.00004 -0.00010 0.00003 0.00009 -0.00012 -0.00001 0.00007 -0.00006 0.00010 -0.00012 0.00006 -0.00005 0.00005 -0.00005 -0.00003 0.00005 -0.00003 0.00007 -0.00306 -0.00007 -0.00004 -0.00009 -0.00005 0.00006 0.00000 0.00007 0.00001 -0.00179 0.00187 -0.00180 0.00186 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00126 0.00118 0.00108 -0.00237 -0.00245 -0.00255 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 0.00004 0.00000 -0.00011 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00010 -0.00005 0.00003 -0.00004 0.00006 0.00011 -0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00002 0.00017 -0.00015 -0.00004 0.00020 -0.00017 -0.00021 0.00002 0.00020 -0.00004 -0.00012 0.00016 0.00002 -0.00008 0.00006 -0.00017 0.00012 -0.00001 0.00001 0.00000 0.00005 0.00005 -0.00008 0.00003 -0.00020 -0.00006 -0.00001 -0.00005 0.00004 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00035 -0.00021 -0.00030 -0.00016 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00025 0.00024 0.00037 0.00011 0.00010 0.00023 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00005 0.00002 0.00005 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00004 0.00000 0.00003 -0.00003 0.00008 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00007 -0.00002 0.00009 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00005 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00013 -0.00312 -0.00008 -0.00008 -0.00004 -0.00005 0.00008 0.00003 0.00005 -0.00001 -0.00214 0.00166 -0.00210 0.00170 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00151 0.00142 0.00145 -0.00226 -0.00235 -0.00232 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 3.43036 2.37831 2.25150 2.68708 2.68878 2.83182 2.66411 2.06878 2.65806 2.06875 2.93103 2.66406 2.06637 2.66731 2.06637 2.77459 2.09358 2.09355 2.07724 2.15014 2.05580 2.10680 2.11358 2.06280 2.11040 2.06530 2.10749 2.12660 2.11306 2.04352 2.07255 2.11021 2.10043 2.07052 2.11131 2.10136 1.98044 1.90591 1.90595 1.90377 1.90384 1.86012 2.07593 2.07839 2.12887 3.16264 3.14154 -0.00004 3.14157 3.14153 -0.00004 0.00000 -3.14159 -3.14157 0.00002 -3.14092 0.00067 0.00065 -3.14094 0.00004 -3.14155 -3.14157 0.00002 0.00004 -3.14154 -3.14156 0.00005 -0.00038 2.12729 -2.12817 3.14121 -1.01431 1.01342 3.14157 0.00000 -0.00002 3.14159 3.14157 -0.00004 -0.00003 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000035 0.009950 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.541524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 7 12 5 6 7 8 13 9 14 10 11 15 11 16 12 17 18 1.8152 1.2585 1.1914 1.4219 1.4229 1.4985 1.4098 1.0948 1.4066 1.0947 1.551 1.4098 1.0935 1.4115 1.0935 1.4682 1.1079 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 8 4 4 9 2 2 4 5 5 11 6 6 11 7 7 7 12 12 17 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 8 13 13 9 14 14 4 10 10 11 15 15 11 16 16 12 17 18 17 18 18 8 9 9 119.0189 123.1891 117.792 120.7098 121.0972 118.193 120.916 118.3313 120.7527 121.8493 121.0705 117.0798 118.7486 120.9076 120.3438 118.6317 120.9696 120.3987 113.4749 109.2004 109.1995 109.08 109.0785 106.577 118.9406 119.0844 121.975 -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 A28 3 12 10 2 -1 181.2134 -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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 2 2 2 4 4 4 5 5 15 15 6 6 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 8 13 8 13 9 14 9 14 2 10 2 10 11 15 11 15 11 16 11 16 12 17 18 12 17 18 1 9 1 9 1 8 1 0.0022 180.0036 179.9989 0.0003 -0.0048 -180.0015 -180.0017 0.0016 -179.8393 -0.0567 0.1575 -180.06 0.0005 -179.9986 -180.0009 0.0001 0.0047 -179.9948 -179.9987 0.0018 -0.1085 121.8034 -122.018 180.1071 -57.9809 58.1976 180.0 -0.0006 -0.0009 179.9984 179.9974 -0.0019 -0.0031 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 0 173.55539999999996 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.687895 0.000000 9.402487 3.463134 0.000000 4.510481 2.350388 4.944821 0.000000 3.999900 3.602831 5.534423 1.394781 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97449 1.00976 1.09088 0.92292 1.78322 1.80358 1.80195 0.22818 0.22671 0.22750 0.68306 0.94022 0.91202 0.51567 0.93673 0.94969 1.13253 0.85914 0.97803 0.86518 1.31535 1.11325 0.94112 0.40560 0.23838 0.33729 1.16039 0.82963 0.95156 0.73332 1.07712 0.83203 0.82442 0.15023 0.20716 0.20658 1.17427 0.81383 0.75785 0.40394 0.91517 0.93482 0.80515 -0.08623 -0.28597 0.22885 1.17434 0.81396 0.75399 0.55646 0.93827 0.94573 0.75019 0.04238 0.11104 0.23883 1.17437 0.81399 0.75804 0.54098 0.92697 0.96654 0.72952 0.06696 0.16643 0.19973 1.17457 0.81373 0.79324 0.32423 0.93271 0.86709 0.68774 0.03721 0.06218 0.18139 1.17434 0.81402 0.75139 0.51600 0.92386 0.94043 0.77286 -0.00256 0.11158 0.21969 1.17435 0.81404 0.75353 0.51642 0.93884 0.92706 0.76826 0.03804 0.04416 0.22350 1.17416 0.81413 0.72813 0.67217 0.84004 0.93298 0.96048 0.10144 0.15354 0.17768 1.17439 0.81395 0.75859 0.60231 0.80824 0.97147 0.81458 -0.05876 0.03167 0.24657 1.17457 0.81370 0.77688 0.30449 0.94046 0.80576 0.79323 0.13213 0.19222 0.20902 0.52186 0.22436 0.51148 0.19769 0.51506 0.22339 0.51441 0.22008 0.50477 0.22183 0.50489 0.22299 5.0363 3.0314 0.0433 5.8784 -105.4018 -69.5945 -75.7343 -8.3482 -0.1714 0.0517 -21.8249 13.9823 7.8426 -8.3482 -0.1714 0.0517 49.8820 -5.4026 0.1687 -15.6369 1.8204 0.7798 -40.2635 -3.1794 0.0048 -0.0636 -4807.4124 -428.1217 -84.4731 -48.8064 -3.0847 -45.1874 0.0312 0.5660 0.0084 -708.8125 -669.9082 -94.4417 0.3287 0.2407 -11.1634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.839618 0.000000 9.595861 3.550235 0.000000 4.629276 2.412437 5.015711 0.000000 4.095940 3.708454 5.638863 1.421926 0.000000 4.094627 2.832417 6.062155 1.422856 2.451385 0.000000 6.126519 1.258536 3.582803 1.498520 2.569093 2.501678 0.000000 2.785540 4.873315 7.047973 2.461065 1.409786 2.832297 3.854405 0.000000 2.788972 4.238928 7.391018 2.461611 2.835544 1.406585 3.808245 2.467227 0.000000 7.013765 2.450388 2.659490 2.601410 2.989069 3.897892 1.551016 4.398651 5.062901 0.000000 1.815244 5.060333 7.793170 2.814033 2.426263 2.423526 4.311424 1.409766 1.411489 5.239539 0.000000 8.430027 2.798337 1.191411 3.889592 4.449377 5.026630 2.524998 5.858925 6.309384 1.468228 6.635270 0.000000 4.940603 4.075978 5.248054 2.197358 1.094759 3.453856 2.825454 2.155066 3.930088 2.631061 3.410297 4.071240 0.000000 4.968564 2.473222 5.978890 2.168268 3.434996 1.094734 2.665787 3.926816 2.179831 4.205973 3.425632 5.080111 4.351127 0.000000 2.912857 5.847467 7.690877 3.456269 2.183304 3.925676 4.748555 1.093465 3.453401 5.036713 2.177299 6.502258 2.488804 5.020252 0.000000 2.918932 4.899045 8.238802 3.456843 3.928929 2.181065 4.682274 3.453508 1.093461 6.037017 2.179434 7.206888 5.023371 2.529038 4.349291 0.000000 6.912788 3.166081 3.192631 2.853380 2.902986 4.193186 2.182490 4.241115 5.214317 1.107875 5.209489 2.108678 2.364426 4.639710 4.749808 6.227406 0.000000 6.915449 3.167182 3.194337 2.854925 2.905222 4.194800 2.182457 4.243651 5.216413 1.107846 5.211965 2.108637 2.366492 4.640825 4.752422 6.229428 1.776245 0.000000 3.2606985 0.3089170 0.2826851 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3548 LenP2D= 12349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.83D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.617353140512 -935.525440987973 0.091912152539 -935.773057870534 -0.247616882561 -935.789953116237 -0.016895245703 -935.843091016209 -0.053137899972 -935.846108309744 -0.003017293535 -935.846629709574 -0.000521399830 -935.846657144487 -0.000027434913 -935.846675002301 -0.000017857814 -935.846804975539 -0.000129973238 -935.846804994267 -0.000000018728 -935.846805012817 -0.000000018550 -935.846805199119 -0.000000186302 -935.846805227778 -0.000000028659 -935.846805228765 -0.000000000987 -935.846805228839 -0.000000000074 -935.846805228855 -0.000000000016 -935.846805228853 0.000000000002 -935.846805229 18 9.329219437859e+02 -3.539781402404e+03 1.001708996021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98143382e+00 1.19266124e+00 1.70439727e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.041964951 0.005448911 -0.000073880 -0.010044887 -0.020153024 0.000049459 -0.067760186 -0.015219249 -0.000778399 -0.008784199 0.010729117 0.000177822 0.010566843 0.012408215 0.000080859 0.010265543 -0.013472929 -0.000045073 -0.017779406 -0.006963345 -0.000177784 0.000839307 0.015075246 0.000023123 0.001395058 -0.013958393 -0.000034556 -0.004782728 -0.002387529 -0.000542024 -0.025371596 -0.001960362 -0.000000407 0.068705100 0.013696620 0.001022634 -0.004873526 0.003359743 -0.000007760 -0.006297550 -0.002410441 0.000011782 0.004145161 0.003941284 -0.000007080 0.004616543 -0.002918084 -0.000015099 0.001521011 0.007359325 0.003796689 0.001674561 0.007424894 -0.003480305 0.068705100 0.016400735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.857808224859 -935.857834374014 -0.000026149155 -935.857834630971 -0.000000256957 -935.857834641024 -0.000000010053 -935.857834779346 -0.000000138322 -935.857834780986 -0.000000001640 -935.857834781184 -0.000000000198 -935.857834781229 -0.000000000045 -935.857834781252 -0.000000000023 -935.857834781 9 9.321748200774e+02 -3.514833775520e+03 9.896855614807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729372 -18.785751 -14.023172 -10.026661 -10.001513 -9.972068 -9.959650 -9.956967 -9.956350 -9.952868 -9.950357 -9.947866 -9.208358 -7.034151 -7.020546 -7.019832 -0.984253 -0.844649 -0.841392 -0.795195 -0.747215 -0.722188 -0.706351 -0.603616 -0.595208 -0.544928 -0.492894 -0.479056 -0.457588 -0.454946 -0.445136 -0.424044 -0.418317 -0.391198 -0.387086 -0.362979 -0.359014 -0.347226 -0.313726 -0.308371 -0.302128 -0.300201 -0.293140 -0.271210 -0.252436 -0.235849 -0.126239 -0.080634 -0.039490 -0.037647 -0.023553 -0.017074 0.050544 0.069313 0.073617 0.100762 0.119136 0.124664 0.130795 0.141380 0.155792 0.155971 0.173940 0.195057 0.208271 0.234468 0.238981 0.266650 0.267845 0.275558 0.287375 0.295266 0.297831 0.306683 0.324390 0.329025 0.340723 0.342583 0.357130 0.370308 0.371582 0.374793 0.386187 0.413464 0.414585 0.421987 0.441330 0.454382 0.467032 0.480085 0.491774 0.524905 0.565806 0.585710 0.597184 0.600512 0.608956 0.615811 0.664372 0.678997 0.695623 0.731107 0.749861 0.789524 0.790525 0.811562 0.856367 0.863148 0.884619 0.921768 0.942576 0.960993 0.991352 1.017117 1.042362 1.081028 1.103276 1.159188 1.210937 1.281385 1.311619 1.350818 1.425063 1.636540 5.849048 5.881685 5.883561 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97474 1.01018 1.09119 0.92790 1.78193 1.80330 1.80214 0.22881 0.22708 0.22779 0.65974 0.93243 0.91078 0.55479 0.95613 0.96852 1.13257 0.85910 0.98094 0.86725 1.31022 1.10225 0.94526 0.40683 0.23602 0.34039 1.16047 0.82959 0.95679 0.75394 1.05739 0.82333 0.81962 0.15718 0.21803 0.21813 1.17436 0.81391 0.75317 0.46099 0.89623 0.91863 0.79399 -0.08278 -0.27270 0.23776 1.17439 0.81400 0.75364 0.57235 0.92714 0.93464 0.74656 0.04612 0.10398 0.24207 1.17441 0.81401 0.75830 0.55762 0.91922 0.95801 0.72257 0.05632 0.15878 0.20708 1.17463 0.81377 0.79139 0.35704 0.91764 0.86128 0.67711 0.04136 0.05526 0.18141 1.17437 0.81406 0.75248 0.53048 0.91328 0.93620 0.76983 0.00063 0.10567 0.22379 1.17438 0.81407 0.75404 0.53293 0.93128 0.92113 0.76511 0.04359 0.04722 0.22560 1.17419 0.81415 0.72614 0.68288 0.83906 0.92520 0.95429 0.09404 0.15347 0.18263 1.17454 0.81396 0.75669 0.63765 0.76259 0.95730 0.80261 -0.04046 -0.01049 0.24667 1.17461 0.81375 0.78071 0.32002 0.93337 0.79406 0.78235 0.11781 0.19846 0.21357 0.51733 0.23656 0.50759 0.20562 0.51039 0.22634 0.50995 0.22350 0.49942 0.22575 0.49945 0.22588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.025290 -0.180828 0.005529 0.306434 -0.314891 -0.326339 0.129107 -0.220793 -0.209349 -0.546053 -0.101048 -0.128711 0.246110 0.286787 0.263276 0.266555 0.274836 0.274668 0.00000 1.80814251e+00 1.18264520e+00 -1.65339458e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5958 3.0060 -0.0042 5.4916 -107.8755 -69.6249 -76.4455 -8.2758 0.0447 0.0319 -23.2269 15.0237 8.2031 -8.2758 0.0447 0.0319 42.0970 -3.2825 -0.4996 -15.3694 0.6433 -0.5133 -41.5152 -3.0756 -0.1559 0.0585 -5049.2550 -441.8102 -85.9159 -52.2049 2.6181 -50.2658 -0.4223 0.7883 -0.6187 -735.8488 -700.6929 -97.2929 -0.1250 0.2813 -12.8644 0 -935.8578348 8.16E-9 8.239E-5 -17.2686248,11.1697841,6.0988407,-6.1528714,0.0332273,0.0237126 C01 [X(C9H6Cl1N1O1)] 1.8081425 1.1826452 -0.0016534 @ 0.000016214 -0.000009780 -0.000001680 -0.000012450 -0.000012818 -0.000166072 -0.000095186 -0.000015944 -0.000096096 -0.000002126 -0.000018815 -0.000122873 0.000015311 0.000002271 -0.000017543 -0.000017923 0.000017919 -0.000015397 -0.000001392 0.000010457 0.000449054 0.000012564 -0.000015526 0.000009772 0.000003633 0.000010727 0.000007829 0.000005898 0.000008245 -0.000229978 -0.000025535 -0.000002919 -0.000000073 0.000081830 0.000019470 0.000193419 0.000010676 -0.000000283 -0.000009979 0.000000928 -0.000001965 0.000001715 0.000000919 0.000004226 0.000001263 0.000001819 -0.000011006 0.000002019 -0.000013530 -0.000016947 -0.000000035 0.000018351 0.000032691 -0.000005345 173.55539999999996 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138308 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29828.inp" -scrdir="/scratch/" chk=000138308-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 000138308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000084 0.008935 0.001755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.847167e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.1155469312 140 324 140 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.839619 0.000000 9.595861 3.550235 0.000000 4.629276 2.412437 5.015711 0.000000 4.095941 3.708454 5.638863 1.421926 0.000000 4.094627 2.832418 6.062155 1.422855 2.451385 0.000000 6.126520 1.258536 3.582804 1.498520 2.569093 2.501677 0.000000 2.785540 4.873315 7.047974 2.461065 1.409786 2.832297 3.854405 0.000000 2.788972 4.238929 7.391018 2.461611 2.835544 1.406585 3.808245 2.467227 0.000000 7.013765 2.450387 2.659490 2.601410 2.989069 3.897891 1.551015 4.398651 5.062901 0.000000 1.815244 5.060334 7.793171 2.814034 2.426263 2.423527 4.311425 1.409766 1.411490 5.239539 0.000000 8.430027 2.798336 1.191412 3.889592 4.449377 5.026629 2.524998 5.858925 6.309384 1.468228 6.635270 0.000000 4.940604 4.075978 5.248053 2.197358 1.094759 3.453855 2.825454 2.155066 3.930088 2.631060 3.410297 4.071239 0.000000 4.968564 2.473222 5.978890 2.168267 3.434995 1.094734 2.665787 3.926816 2.179831 4.205972 3.425632 5.080110 4.351126 0.000000 2.912858 5.847467 7.690877 3.456269 2.183303 3.925676 4.748555 1.093465 3.453401 5.036712 2.177299 6.502257 2.488804 5.020252 0.000000 2.918932 4.899046 8.238803 3.456843 3.928929 2.181065 4.682274 3.453508 1.093461 6.037016 2.179434 7.206887 5.023371 2.529038 4.349291 0.000000 6.912789 3.166080 3.192631 2.853381 2.902986 4.193185 2.182490 4.241115 5.214317 1.107874 5.209489 2.108677 2.364426 4.639709 4.749808 6.227406 0.000000 6.915449 3.167182 3.194338 2.854925 2.905222 4.194800 2.182457 4.243651 5.216413 1.107847 5.211965 2.108637 2.366491 4.640825 4.752421 6.229428 1.776245 0.000000 C9H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:5,6,8,9,10,12,4,11,7,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,11.1,12.1/rA:18ClO1N1C3C3C3C3C3C3CC3C2HHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s1s8s9;s3s10;s5;s6;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.2606991 0.3089170 0.2826851 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= 3916 NPrTT= 19970 LenC2= 3548 LenP2D= 12349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.83D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.647525708425 -935.444834321872 0.202691386552 -935.773338214358 -0.328503892486 -935.808766799295 -0.035428584937 -935.845607237185 -0.036840437890 -935.855803523186 -0.010196286001 -935.857615622752 -0.001812099566 -935.857667151833 -0.000051529082 -935.857683944190 -0.000016792356 -935.857685422706 -0.000001478516 -935.857842947664 -0.000157524958 -935.857843083306 -0.000000135642 -935.857842957466 0.000000125840 -935.857843171977 -0.000000214510 -935.857843179200 -0.000000007224 -935.857843180122 -0.000000000922 -935.857843180175 -0.000000000053 -935.857843180198 -0.000000000023 -935.857843180197 0.000000000001 -935.857843180 19 9.321748214615e+02 -3.514833866243e+03 9.896856546706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120494. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 4.63D+02 1.67D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 1.66D+02 3.43D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.05D+00 2.35D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 2.62D-03 7.59D-03. 46 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 5.80D-07 1.20D-04. 13 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 4.20D-11 7.84D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 5.18D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.470 -7.914 100.880 0.014 -0.020 47.434 367.080 -42.449 220.135 0.111 -0.099 70.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.500S 2017-07-12T16:20:11.000+02:00 -100.72937 -18.78575 -14.02317 -10.02666 -10.00151 -9.97207 -9.95965 -9.95697 -9.95635 -9.95287 -9.95036 -9.94787 -9.20835 -7.03415 -7.02054 -7.01983 -0.98425 -0.84465 -0.84139 -0.79519 -0.74721 -0.72219 -0.70635 -0.60361 -0.59521 -0.54493 -0.49289 -0.47906 -0.45759 -0.45495 -0.44514 -0.42404 -0.41832 -0.39120 -0.38709 -0.36298 -0.35901 -0.34723 -0.31372 -0.30837 -0.30213 -0.30020 -0.29314 -0.27121 -0.25243 -0.23585 -0.12624 -0.08063 -0.03949 -0.03765 -0.02355 -0.01707 0.05054 0.06931 0.07362 0.10076 0.11914 0.12466 0.13080 0.14138 0.15579 0.15597 0.17394 0.19506 0.20827 0.23447 0.23899 0.26665 0.26785 0.27556 0.28738 0.29527 0.29783 0.30669 0.32439 0.32902 0.34072 0.34258 0.35713 0.37031 0.37157 0.37478 0.38618 0.41347 0.41459 0.42199 0.44132 0.45439 0.46703 0.48009 0.49178 0.52491 0.56581 0.58571 0.59718 0.60051 0.60896 0.61581 0.66438 0.67901 0.69563 0.73111 0.74987 0.78953 0.79053 0.81156 0.85637 0.86315 0.88462 0.92178 0.94258 0.96099 0.99136 1.01711 1.04236 1.08103 1.10327 1.15919 1.21095 1.28139 1.31163 1.35082 1.42506 1.63655 5.84905 5.88169 5.88356 8.78309 22.23398 22.44921 22.49253 22.52912 22.54582 22.62199 22.64275 22.66519 22.73811 31.47500 41.51140 217.68517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.025266 -0.180835 0.005529 0.306457 -0.314946 -0.326291 0.129119 -0.220769 -0.209349 -0.546070 -0.101084 -0.128710 0.246107 0.286774 0.263272 0.266557 0.274837 0.274669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.025266 -0.180835 0.005529 0.306457 -0.068839 -0.039517 0.129119 0.042503 0.057208 0.003436 -0.101084 -0.128710 0.00000 1.83453250e+00 -1.14139463e+00 4.08947446e-03 1.94470370e+02 -7.91408730e+00 1.00880371e+02 1.43330117e-02 -1.98293798e-02 4.74340830e+01 -2.8266 -0.0017 -0.0012 0.0018 6.3397 14.7456 35.9588 75.0997 93.0278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9553 75.0876 93.0165 93.6124 180.2383 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