Gaussian 09 GINC-KIMIK2070 CBGUSER 000171495 EM64L-G09RevD.01 24-Sep-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 223.5941999999999 0 1 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11702.inp" -scrdir="/scratch/" chk=000171495.chk nprocshared=4 mem=3800MB #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 000171495 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 13 7 5 7 17 13 16 8 9 7 10 13 11 18 12 19 15 20 14 21 14 22 23 16 24 25 1.7211 1.2264 1.3953 1.4012 1.0179 1.3519 1.352 1.3949 1.3949 1.4865 1.3756 1.3691 1.3949 1.0808 1.395 1.0871 1.3905 1.0859 1.3947 1.0862 1.3949 1.0861 1.0861 1.3855 1.0841 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 7 13 3 3 8 7 7 10 2 2 3 5 5 11 5 5 12 6 6 15 8 8 14 9 9 14 1 1 4 11 11 12 10 10 16 4 4 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 16 8 9 9 10 13 13 3 6 6 11 18 18 12 19 19 15 20 20 14 21 21 14 22 22 4 6 6 12 23 23 16 24 24 15 25 25 127.9972 115.1596 116.843 116.3626 119.9968 120.0011 120.0021 118.1308 121.7644 120.1047 126.8491 117.758 115.3819 120.0019 124.4426 115.5555 119.9908 120.8046 119.2046 118.618 121.9036 119.4771 120.0014 120.0778 119.9208 120.002 120.0107 119.9873 113.5297 123.5036 122.9667 120.0018 119.9958 120.0024 117.9091 121.0091 121.0817 124.039 115.1732 120.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 17 17 5 5 17 17 16 16 13 13 3 3 9 9 3 3 8 8 10 10 13 13 7 7 13 13 7 7 10 10 5 5 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 5 5 5 5 7 7 7 7 13 13 16 16 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 8 9 8 9 2 6 2 6 1 6 15 25 11 18 11 18 12 19 12 19 2 3 2 3 15 20 15 20 1 4 1 4 14 21 14 21 14 22 14 22 16 24 16 24 12 23 12 23 11 23 11 23 4 25 4 25 -0.0111 179.966 179.8438 -0.1792 0.0032 -178.7545 -179.8496 1.3927 -179.919 -0.0059 0.0056 179.9708 179.9862 -0.0357 0.0092 179.9873 -179.9847 0.0089 -0.0077 179.9859 -119.8843 58.9923 60.0079 -121.1155 179.8866 0.298 -0.0074 -179.5961 0.0214 -179.883 179.9115 0.0071 -0.0079 179.9915 -179.9879 0.0115 0.0049 179.9972 -179.9888 0.0036 0.007 -179.896 179.6058 -0.2972 0.0051 -179.9952 -179.9942 0.0055 -0.0036 179.9967 -179.996 0.0043 -0.0063 -179.9697 179.8966 -0.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6227 LenP2D= 20673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.11D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.01465 0.01632 0.01712 0.01813 0.02028 0.02051 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.02164 0.02170 0.02251 0.02297 0.02323 0.02341 0.02356 0.02970 0.04437 0.13754 0.15648 0.15948 0.15999 0.16000 0.16001 0.16005 0.16032 0.16289 0.17636 0.21939 0.21985 0.22118 0.22843 0.23264 0.23906 0.24247 0.24609 0.25046 0.26385 0.28090 0.33524 0.35185 0.35238 0.35265 0.35280 0.35307 0.35427 0.35470 0.35748 0.38449 0.42283 0.43087 0.43854 0.44710 0.45417 0.45713 0.45915 0.46482 0.46555 0.46671 0.48446 0.49591 0.51979 0.54378 0.56873 0.90944 RFO step: Lambda=-1.00023077D-08. 1 2 0.00130870 0.00000083 0.00000051 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44821 2.38909 2.69762 2.63175 1.93453 2.52970 2.58208 2.68427 2.68559 2.86550 2.67901 2.68461 2.66786 2.06208 2.66242 2.07510 2.67195 2.07019 2.67114 2.07042 2.67341 2.07004 2.06926 2.66602 2.06621 2.06865 2.24655 2.01687 2.01857 2.06265 2.14578 2.04476 2.09265 2.09890 2.15238 2.02871 2.18259 2.12378 1.97621 2.07882 2.08733 2.11701 2.09826 2.09375 2.09117 2.09511 2.08450 2.10334 2.11620 2.07487 2.09211 2.09818 2.08665 2.09835 2.02869 2.07645 2.17770 2.08225 2.10172 2.09921 2.06626 2.11581 2.10108 2.13582 2.02258 2.12479 0.02367 -3.11990 3.10978 -0.03379 -0.00296 -3.10736 -3.08903 0.08976 3.11417 0.00120 -0.01352 3.12810 3.13824 -0.00991 -0.00132 3.13371 -3.13887 0.00603 0.00081 -3.13748 -1.87769 1.22812 1.17480 -2.00257 3.04849 -0.06975 -0.01011 -3.12835 0.12559 -3.04535 -3.10180 0.01044 0.00045 3.13991 -3.13447 0.00500 0.00059 -3.13994 3.13888 -0.00165 -0.00090 -3.13311 3.11709 -0.01512 0.00094 3.14038 -3.13851 0.00093 -0.00145 -3.14090 3.13907 -0.00038 0.01337 -3.12826 -3.13753 0.00403 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00020 -0.00019 -0.00008 -0.00007 -0.00016 -0.00018 -0.00027 -0.00030 0.00024 0.00003 0.00010 0.00007 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00218 0.00220 0.00233 0.00236 0.00018 0.00012 0.00004 -0.00002 -0.00046 -0.00025 -0.00032 -0.00010 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00006 0.00015 0.00012 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00016 -0.00013 -0.00014 -0.00010 0.00010 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00010 0.00011 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00041 -0.00039 -0.00030 -0.00028 0.00010 0.00008 -0.00002 -0.00003 0.00002 0.00005 -0.00014 0.00018 -0.00001 0.00004 -0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00018 0.00020 0.00019 0.00021 0.00008 -0.00004 0.00007 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00011 0.00001 0.00005 -0.00005 -0.00004 0.00002 -0.00003 0.00002 -0.00015 -0.00016 -0.00002 -0.00003 -0.00014 -0.00006 -0.00004 0.00004 0.00010 0.00002 0.00005 -0.00003 0.00018 -0.00015 0.00020 -0.00013 0.00013 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00005 -0.00012 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00010 0.00011 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00010 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00061 -0.00058 -0.00038 -0.00035 -0.00006 -0.00010 -0.00029 -0.00033 0.00026 0.00009 -0.00003 0.00025 0.00000 0.00007 -0.00003 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00237 0.00240 0.00253 0.00256 0.00026 0.00008 0.00011 -0.00008 -0.00045 -0.00027 -0.00031 -0.00013 0.00008 0.00001 0.00001 -0.00006 -0.00002 0.00001 -0.00002 0.00002 -0.00006 -0.00010 0.00013 0.00009 -0.00010 -0.00004 -0.00003 0.00004 0.00007 0.00001 0.00004 -0.00003 0.00002 -0.00027 0.00006 -0.00024 3.44834 2.38909 2.69763 2.63173 1.93453 2.52968 2.58203 2.68427 2.68558 2.86550 2.67906 2.68449 2.66787 2.06208 2.66243 2.07509 2.67191 2.07018 2.67114 2.07042 2.67341 2.07003 2.06926 2.66607 2.06621 2.06865 2.24656 2.01688 2.01855 2.06263 2.14577 2.04478 2.09264 2.09880 2.15249 2.02871 2.18260 2.12377 1.97621 2.07883 2.08736 2.11698 2.09827 2.09375 2.09117 2.09508 2.08447 2.10340 2.11619 2.07489 2.09210 2.09818 2.08666 2.09834 2.02874 2.07635 2.17775 2.08225 2.10172 2.09922 2.06627 2.11582 2.10105 2.13580 2.02261 2.12477 0.02305 -3.12049 3.10940 -0.03414 -0.00302 -3.10746 -3.08932 0.08943 3.11443 0.00129 -0.01356 3.12835 3.13825 -0.00984 -0.00135 3.13376 -3.13889 0.00600 0.00081 -3.13748 -1.87532 1.23052 1.17733 -2.00001 3.04876 -0.06967 -0.01000 -3.12843 0.12514 -3.04563 -3.10210 0.01032 0.00052 3.13992 -3.13446 0.00493 0.00056 -3.13993 3.13886 -0.00163 -0.00096 -3.13321 3.11721 -0.01503 0.00084 3.14035 -3.13854 0.00097 -0.00138 -3.14089 3.13911 -0.00040 0.01339 -3.12854 -3.13747 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.005093 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 13 7 5 7 17 13 16 8 9 7 10 13 11 18 12 19 15 20 14 21 14 22 23 16 24 25 1.8247 1.2643 1.4275 1.3927 1.0237 1.3387 1.3664 1.4205 1.4212 1.5164 1.4177 1.4206 1.4118 1.0912 1.4089 1.0981 1.4139 1.0955 1.4135 1.0956 1.4147 1.0954 1.095 1.4108 1.0934 1.0947 -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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 7 13 3 3 8 7 7 10 2 2 3 5 5 11 5 5 12 6 6 15 8 8 14 9 9 14 1 1 4 11 11 12 10 10 16 4 4 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 16 8 9 9 10 13 13 3 6 6 11 18 18 12 19 19 15 20 20 14 21 21 14 22 22 4 6 6 12 23 23 16 24 24 15 25 25 128.7179 115.5579 115.6553 118.1812 122.944 117.156 119.8999 120.2578 123.3224 116.2367 125.0532 121.6834 113.2283 119.1078 119.5954 121.2957 120.2217 119.9628 119.8152 120.0409 119.4329 120.5126 121.2494 118.8812 119.8692 120.217 119.5563 120.2266 116.2355 118.9717 124.773 119.3041 120.4197 120.2761 118.3879 121.227 120.3829 122.3732 115.8853 121.7415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 17 17 5 5 17 17 16 16 13 13 3 3 9 9 3 3 8 8 10 10 13 13 7 7 13 13 7 7 10 10 5 5 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 5 5 5 5 7 7 7 7 13 13 16 16 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 8 9 8 9 2 6 2 6 1 6 15 25 11 18 11 18 12 19 12 19 2 3 2 3 15 20 15 20 1 4 1 4 14 21 14 21 14 22 14 22 16 24 16 24 12 23 12 23 11 23 11 23 4 25 4 1.356 -178.7574 178.1772 -1.9362 -0.1699 -178.0386 -176.9885 5.1428 178.4287 0.0689 -0.7749 179.227 179.8082 -0.5677 -0.0755 179.5486 -179.8438 0.3455 0.0465 -179.7642 -107.5837 70.3661 67.3112 -114.7391 174.6658 -3.9964 -0.5792 -179.2414 7.1958 -174.486 -177.7199 0.5983 0.0255 179.9038 -179.592 0.2863 0.0336 -179.9054 179.8446 -0.0944 -0.0515 -179.5139 178.596 -0.8663 0.0537 179.9305 -179.8234 0.0534 -0.0832 -179.9602 179.8554 -0.0216 0.7658 -179.2362 -179.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145562 0.000000 4.119103 2.351266 0.000000 2.578277 4.284628 4.678740 0.000000 5.132309 2.997964 1.395258 6.029894 0.000000 2.727304 2.326284 2.441045 2.390897 3.789435 0.000000 3.106418 1.226355 1.401223 3.753253 2.513433 1.486477 0.000000 5.367817 2.847398 2.416275 6.655374 1.394861 4.426452 2.957069 0.000000 6.251261 4.377636 2.416367 6.980571 1.394906 4.833453 3.752409 2.416034 0.000000 3.993315 3.359289 2.995995 2.795285 4.325767 1.375598 2.455621 5.137652 5.157412 0.000000 6.634963 4.171691 3.690817 8.037211 2.415990 5.816317 4.351346 1.394858 2.789826 6.478107 0.000000 7.368036 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 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 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-1.5007 3.6278 1.6423 -5.2702 -11.5674 -4.8442 -1.5007 -92.8037 -55.0951 -19.7251 -14.7433 -56.0051 -24.3597 -15.9426 -19.2253 -5.8534 15.5561 -4919.2380 -954.3258 -367.7839 -310.6917 -127.1214 -126.3734 -29.5346 -41.6488 -39.4723 -994.1711 -998.1070 -215.1273 -84.4120 -36.0466 -33.2278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405392 0.000000 4.007000 2.358023 0.000000 2.698370 4.459356 4.709093 0.000000 5.054422 3.012696 1.427521 6.101707 0.000000 2.803397 2.431346 2.429937 2.445289 3.820943 0.000000 3.159777 1.264251 1.392660 3.832905 2.542503 1.516357 0.000000 5.491017 2.935336 2.502189 6.850443 1.420457 4.560329 3.073012 0.000000 6.057449 4.408657 2.430920 6.977607 1.421153 4.819067 3.770050 2.459664 0.000000 4.100497 3.439812 3.132475 2.816116 4.479968 1.417669 2.544711 5.327881 5.295943 0.000000 6.766286 4.298312 3.771830 8.238427 2.441686 5.954839 4.479800 1.411772 2.815645 6.669411 0.000000 7.232191 5.409009 3.731849 8.345028 2.453634 6.156652 4.984527 2.838429 1.408894 6.646751 2.440671 0.000000 1.824712 3.216780 3.523979 1.338659 4.870417 1.420634 2.585411 5.549688 5.839265 2.410120 6.934428 7.168589 0.000000 7.548774 5.372321 4.262281 8.910976 2.836223 6.644498 5.279113 2.462018 2.447982 7.248003 1.413505 1.414708 7.650468 0.000000 4.577752 4.663597 4.462906 2.433437 5.842164 2.452745 3.841336 6.725258 6.574513 1.413933 8.073135 7.950710 2.754032 8.622960 0.000000 3.982207 5.038679 5.077634 1.366378 6.503868 2.794425 4.307519 7.347453 7.290204 2.426176 8.733106 8.686624 2.320914 9.338147 1.410795 0.000000 4.179948 3.223948 1.023710 4.511556 2.084882 2.481103 2.054750 3.384213 2.541051 2.943488 4.526449 3.946906 3.494388 4.763152 4.129610 4.759305 0.000000 5.078735 2.219397 2.747027 6.506331 2.177025 4.291057 2.783515 1.091205 3.445739 5.148687 2.187305 3.929577 5.200585 3.455073 6.517682 7.061603 3.752413 0.000000 6.119446 4.911516 2.640452 6.746853 2.187303 4.771379 4.029966 3.454582 1.098094 5.095209 3.913735 2.174682 5.740415 3.441475 6.244266 6.960855 2.300060 4.352366 0.000000 4.977756 3.592632 3.048027 3.911508 4.204422 2.176295 2.744344 5.040928 4.933906 1.095499 6.294306 6.212777 3.412140 6.808745 2.184542 3.427473 2.904912 4.955660 4.765809 0.000000 7.317074 4.727186 4.660955 8.919233 3.430586 6.667857 5.157067 2.165098 3.911257 7.424166 1.095622 3.435056 7.599668 2.177367 8.828929 9.459557 5.496480 2.507934 5.009346 7.057951 0.000000 8.067967 6.442352 4.599731 9.089414 3.443274 6.982351 5.920948 3.933827 2.169678 7.383412 3.437071 1.095416 7.972864 2.182117 8.624126 9.378273 4.629314 5.024949 2.495217 6.923828 4.345682 0.000000 8.568099 6.386777 5.357180 9.999448 3.931225 7.736893 6.358563 3.452453 3.440810 8.329138 2.182757 2.182306 8.733104 1.095006 9.705423 10.432762 5.837803 4.359711 4.346050 7.857642 2.513590 2.518231 0.000000 5.669970 5.542313 5.233576 3.415208 6.547595 3.451641 4.730893 7.457856 7.177212 2.190361 8.759713 8.525469 3.846827 9.244909 1.093392 2.178582 4.841602 7.295525 6.783118 2.537050 9.527941 9.137024 10.306732 0.000000 4.786738 6.097927 6.155410 2.090772 7.582334 3.887933 5.400093 8.441824 8.324432 3.435074 9.826348 9.727290 3.289260 10.414250 2.193999 1.094684 5.786170 8.148523 7.936665 4.358544 10.553510 10.383947 11.508298 2.539739 0.000000 1.0522518 0.2323523 0.2112880 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6189 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.22424562722 -1106.11833774700 0.105907880229 -1106.39753644691 -0.279198699913 -1106.39559563657 0.001940810337 -1106.48537380436 -0.089778167793 -1106.51801031079 -0.032636506428 -1106.51895865174 -0.000948340949 -1106.51913885820 -0.000180206462 -1106.51916115817 -0.000022299969 -1106.51922171675 -0.000060558576 -1106.51922127525 0.000000441495 -1106.51922208475 -0.000000809497 -1106.51922221717 -0.000000132425 -1106.51922225845 -0.000000041279 -1106.51922226045 -0.000000001994 -1106.51922226066 -0.000000000216 -1106.51922226073 -0.000000000065 -1106.51922226070 0.000000000025 -1106.51922226 18 1.103251324410e+03 -4.781707699926e+03 1.480613059835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 498073600 MDV= 346716845 LenX= 346716845 LenY= 346681808 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18486087e-01 -2.19456182e+00 1.20749263e-01 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014648344 0.038229688 0.014816578 -0.019990983 0.045778138 -0.029193496 0.020382215 -0.004268451 0.000140358 0.000657697 0.001108264 0.000210775 0.004695905 0.009219220 -0.006595005 -0.043717692 -0.004744014 0.002608644 0.004659085 -0.030557362 0.020331553 -0.012220867 0.020569469 -0.013251446 -0.001562349 -0.012132458 0.007959221 0.006291586 -0.025832033 -0.008556796 -0.003803409 0.000819876 -0.000347186 -0.003217905 -0.006487459 0.004445522 0.043677825 -0.005591331 0.006246439 -0.017062871 0.002043704 -0.000669282 0.000772821 -0.016000872 -0.008460905 0.020443649 0.003214787 0.007134622 0.005218606 -0.001831408 0.002700875 0.011804834 -0.000336791 -0.000139195 0.004255415 -0.005256457 0.003433980 -0.006269867 -0.001336105 -0.002375320 -0.001414052 0.004917924 -0.003142205 -0.003020645 -0.004473822 0.003124404 -0.006674879 0.000236280 0.000151995 0.003544838 -0.005232812 -0.001778977 0.007199388 -0.002055974 0.001204848 0.045778138 0.013928435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.53912793992 -1106.53924697426 -0.000119034348 -1106.53924516002 0.000001814243 -1106.53924783906 -0.000002679038 -1106.53931595196 -0.000068112904 -1106.53931567549 0.000000276470 -1106.53931612185 -0.000000446357 -1106.53931622698 -0.000000105130 -1106.53931627071 -0.000000043727 -1106.53931627279 -0.000000002081 -1106.53931627283 -0.000000000043 -1106.53931627283 0.000000000005 -1106.53931627 12 1.102088538632e+03 -4.737899427281e+03 1.459428588880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 498073600 MDV= 346716845 LenX= 346716845 LenY= 346681808 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 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 -100.707038 -18.757443 -14.061721 -14.031062 -10.028570 -10.013907 -9.968072 -9.966364 -9.960663 -9.956256 -9.944232 -9.921336 -9.918467 -9.914074 -9.912264 -9.909109 -9.185959 -7.011846 -6.998364 -6.997208 -0.971015 -0.909064 -0.881225 -0.786975 -0.782687 -0.767846 -0.712096 -0.688735 -0.685485 -0.624392 -0.593414 -0.583144 -0.568735 -0.531047 -0.510292 -0.489203 -0.474828 -0.464347 -0.446928 -0.417449 -0.405330 -0.401011 -0.394128 -0.391455 -0.387464 -0.384986 -0.373237 -0.357859 -0.335297 -0.328896 -0.313467 -0.308179 -0.288851 -0.281883 -0.270961 -0.247616 -0.239071 -0.236015 -0.219892 -0.209317 -0.092755 -0.081292 -0.061942 -0.047214 -0.022585 -0.012517 0.040882 0.052407 0.082839 0.094820 0.095381 0.112712 0.114470 0.124411 0.127805 0.145563 0.147512 0.161136 0.168838 0.179797 0.194885 0.203308 0.213858 0.223410 0.229681 0.242876 0.254524 0.256795 0.263097 0.277062 0.278968 0.287428 0.293917 0.306122 0.310783 0.319316 0.323220 0.330411 0.332135 0.342615 0.353815 0.362415 0.366954 0.369388 0.380063 0.382429 0.388072 0.389296 0.394786 0.396530 0.415421 0.423048 0.429317 0.439250 0.460514 0.464212 0.474692 0.476710 0.492015 0.507166 0.538519 0.561562 0.567621 0.578595 0.585734 0.601650 0.612194 0.617307 0.628585 0.642278 0.647987 0.670191 0.681625 0.697213 0.706049 0.724236 0.740542 0.790740 0.796861 0.827603 0.847465 0.880758 0.889497 0.901454 0.905939 0.925788 0.933060 0.946563 0.963482 0.980628 1.017592 1.024781 1.085435 1.105826 1.125754 1.138511 1.145653 1.186769 1.211957 1.268727 1.322729 1.348808 1.409174 1.456365 1.483775 1.692810 5.884241 5.910057 5.920200 8.836384 22.256678 22.313168 22.455919 22.531590 22.538373 22.544016 22.553987 22.616699 22.622896 22.665238 22.698247 22.760775 31.481076 31.496662 41.537097 217.741208 137.016805 29.117064 22.044474 22.045450 15.956484 15.955834 15.956045 15.957162 15.953027 15.955088 15.955104 15.954884 15.956136 15.955789 15.956186 15.954583 21.398235 20.478913 20.497179 20.498314 2.453525 1.885997 2.115094 2.162048 1.930638 1.694049 2.053582 1.719779 1.672457 1.711360 1.654328 1.699911 1.498582 1.605082 1.413519 1.242626 1.459983 1.494540 1.397820 1.643199 1.460884 1.262959 1.285833 1.468571 1.365607 1.338757 1.920978 1.849743 1.271783 1.438418 1.374835 1.550506 1.420150 1.647230 2.329978 1.950002 2.028735 1.141508 2.322512 1.544404 1.656120 1.723183 1.805283 1.377789 2.563396 2.159397 1.284978 1.967814 1.443646 1.415054 1.640790 1.332813 1.250040 1.218513 1.308444 1.758946 1.398003 1.615040 1.364158 1.616834 1.675286 1.339748 0.987914 1.270461 1.171504 1.372592 1.422640 1.314276 1.443132 1.478334 1.466048 1.599504 1.658008 1.457077 1.655188 1.459228 1.815390 1.759060 1.614511 1.827975 1.504338 2.164206 1.486950 1.673357 2.055945 2.072702 1.912051 1.948598 1.636510 2.138809 2.061161 2.041550 2.447852 1.917200 1.713107 1.928948 2.018371 1.981113 2.517020 2.897663 2.728045 2.344690 2.703693 2.498203 2.264105 2.208984 3.144839 2.425163 2.092664 1.941120 1.906789 2.494840 2.620303 2.973489 2.731509 2.821912 2.721063 2.835853 2.745291 2.933881 2.730958 2.753848 2.774178 2.890033 2.652371 2.709843 2.885413 2.872912 2.846806 2.935021 2.976563 2.948705 2.797983 2.779979 2.680184 3.436310 2.853999 2.561729 2.835352 2.708143 3.121848 2.982643 3.645852 3.698368 3.242122 5.095835 16.516131 16.571618 16.520486 34.873249 57.409319 57.407411 57.408808 57.405430 57.402419 57.402383 57.403489 57.392245 57.391944 57.395928 57.386486 57.381275 80.072000 80.069228 105.844993 561.959346 1.102088538632D+03 PT2055.600S 2017-09-24T17:53:47.000+02:00 Mulliken charges: 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H 0.076440 -0.190268 -0.450367 0.077775 0.503823 0.368253 0.111371 -0.339128 -0.454104 -0.324390 -0.245073 -0.203807 -0.503851 -0.250679 -0.173008 -0.349086 0.318263 0.313268 0.227871 0.278060 0.235976 0.233212 0.234728 0.246483 0.258238 0.00000 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0.56762 0.57859 0.58573 0.60165 0.61219 0.61731 0.62859 0.64228 0.64799 0.67019 0.68162 0.69721 0.70605 0.72424 0.74054 0.79074 0.79686 0.82760 0.84746 0.88076 0.88950 0.90145 0.90594 0.92579 0.93306 0.94656 0.96348 0.98063 1.01759 1.02478 1.08543 1.10583 1.12575 1.13851 1.14565 1.18677 1.21196 1.26873 1.32273 1.34881 1.40917 1.45637 1.48378 1.69281 5.88424 5.91006 5.92020 8.83638 22.25668 22.31317 22.45592 22.53159 22.53837 22.54402 22.55399 22.61670 22.62290 22.66524 22.69825 22.76078 31.48108 31.49666 41.53710 217.74121 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22399 0.97505 1.00961 1.09659 0.91205 1.80204 1.78733 1.79770 0.22710 0.22857 0.22782 0.91694 0.72599 0.85760 0.92528 0.66589 0.87145 1.13254 0.85914 0.97744 0.86422 1.31091 1.02994 1.02862 0.42762 0.26584 0.31867 1.15917 0.83107 0.82682 0.74915 0.97330 1.05405 1.08677 0.12333 0.29335 0.34860 1.15972 0.83036 0.88824 0.72259 1.01870 0.98072 0.93783 0.01541 0.09796 0.26377 1.17440 0.81412 0.76722 0.29836 0.80098 0.90037 0.86754 -0.11746 -0.05169 0.04534 1.17433 0.81389 0.75231 0.43438 0.90252 0.87922 0.82775 -0.09975 -0.07149 0.08529 1.17448 0.81400 0.78328 0.28607 0.88807 0.82041 0.79172 0.09417 0.09585 0.13048 1.17436 0.81410 0.75277 0.55108 0.93065 0.86464 0.82852 0.04430 0.17550 0.20445 1.17435 0.81413 0.74785 0.54845 0.92305 0.86546 0.83790 0.12674 0.18929 0.21238 1.17443 0.81405 0.76044 0.52264 0.92394 0.87499 0.79985 0.09445 0.11509 0.20592 1.17442 0.81412 0.75635 0.53557 0.91830 0.86377 0.81912 -0.00266 0.15369 0.18261 1.17442 0.81416 0.75724 0.51445 0.91513 0.86405 0.82402 0.00868 0.14171 0.18288 1.17443 0.81397 0.74398 0.73483 0.89673 0.80420 0.82473 0.17331 0.07224 0.20184 1.17441 0.81419 0.75476 0.52909 0.93923 0.84982 0.81714 0.14937 0.08105 0.14157 1.17439 0.81417 0.75748 0.49852 0.90304 0.90277 0.81009 -0.05386 0.17034 0.18405 1.17445 0.81420 0.77224 0.49571 0.95786 0.82890 0.78860 0.16060 0.14048 0.19246 0.49431 0.18588 0.50591 0.18672 0.51531 0.26433 0.51248 0.22059 0.51528 0.25442 0.51567 0.25564 0.51536 0.25298 0.51186 0.24643 0.51437 0.23043 Mulliken charges: 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H 0.005159 -0.214945 -0.445608 0.084692 0.500813 0.301551 0.121484 -0.340360 -0.439594 -0.285806 -0.215291 -0.196751 -0.440259 -0.250631 -0.160987 -0.325494 0.319805 0.307370 0.220361 0.266931 0.230297 0.228687 0.231657 0.241716 0.255204 0.00000 -4.67648547e-01 -2.28878727e+00 5.73481787e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1886 -5.8175 0.1458 5.9395 -88.9763 -96.9736 -102.3870 -12.3806 -6.2872 -1.5434 7.1360 -0.8613 -6.2747 -12.3806 -6.2872 -1.5434 -80.3862 -49.3710 -31.6328 -10.8481 -57.0412 -32.9723 -19.4297 -20.6100 -11.3583 18.0991 -4930.4242 -908.4094 -491.3845 -269.8898 -178.5335 -74.4108 -49.1003 -82.0208 -63.7213 -1015.1848 -1045.5318 -220.2392 -95.6895 -53.1859 -19.5360 0 -1106.5393163 8.828E-9 1.357E-5 5.3054377,-0.6403856,-4.6650521,-9.204683,-4.6743806,-1.1474621 C01 [X(C12H9Cl1N2O1)] -0.4676485 -2.2887873 0.0573482 @ -0.000004936 0.000014057 0.000008076 -0.000004201 -0.000006001 0.000008554 -0.000015253 0.000001668 0.000013399 0.000002179 -0.000017040 -0.000000997 0.000007236 -0.000009399 -0.000005500 0.000012187 0.000062476 0.000042408 0.000012449 -0.000008077 -0.000027796 0.000013763 -0.000002015 0.000016276 0.000003058 0.000001430 -0.000007099 0.000007455 -0.000021475 -0.000018030 -0.000000682 0.000004614 -0.000010938 -0.000003673 -0.000003832 -0.000003362 -0.000007336 -0.000043454 -0.000020819 -0.000004463 0.000001300 0.000004956 -0.000017866 -0.000009945 -0.000004807 0.000009747 0.000031444 0.000003640 0.000002223 0.000002858 0.000002953 -0.000006931 0.000003514 -0.000001718 -0.000001606 -0.000002183 -0.000001986 0.000000964 0.000002793 -0.000000896 -0.000000632 0.000000463 0.000002177 -0.000000392 -0.000000741 -0.000002671 -0.000000422 -0.000000168 -0.000000876 -0.000000902 0.000000663 -0.000000457 -0.000001965 -0.000002949 0.000005512 223.5941999999999 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000171495 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12378.inp" -scrdir="/scratch/" chk=000171495-Freq.chk nprocshared=4 mem=3GB #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 000171495 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000126 0.000032 0.091762 0.033740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.968407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.8429856781 186 432 186 60 60 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405392 0.000000 4.006999 2.358024 0.000000 2.698370 4.459356 4.709093 0.000000 5.054421 3.012697 1.427521 6.101707 0.000000 2.803397 2.431346 2.429937 2.445290 3.820944 0.000000 3.159776 1.264252 1.392661 3.832905 2.542503 1.516357 0.000000 5.491017 2.935337 2.502190 6.850443 1.420457 4.560330 3.073012 0.000000 6.057448 4.408657 2.430919 6.977608 1.421153 4.819068 3.770050 2.459664 0.000000 4.100497 3.439812 3.132475 2.816116 4.479969 1.417669 2.544711 5.327882 5.295944 0.000000 6.766285 4.298313 3.771830 8.238427 2.441685 5.954839 4.479800 1.411771 2.815646 6.669411 0.000000 7.232190 5.409010 3.731849 8.345028 2.453633 6.156653 4.984527 2.838429 1.408895 6.646751 2.440671 0.000000 1.824712 3.216779 3.523979 1.338659 4.870417 1.420634 2.585410 5.549688 5.839265 2.410119 6.934427 7.168589 0.000000 7.548773 5.372322 4.262281 8.910977 2.836223 6.644498 5.279113 2.462018 2.447982 7.248003 1.413506 1.414707 7.650468 0.000000 4.577752 4.663597 4.462905 2.433437 5.842164 2.452745 3.841336 6.725258 6.574513 1.413933 8.073135 7.950710 2.754031 8.622960 0.000000 3.982206 5.038678 5.077633 1.366378 6.503868 2.794424 4.307519 7.347453 7.290204 2.426175 8.733105 8.686624 2.320913 9.338147 1.410795 0.000000 4.179948 3.223948 1.023709 4.511557 2.084882 2.481104 2.054750 3.384212 2.541050 2.943489 4.526449 3.946905 3.494388 4.763151 4.129610 4.759306 0.000000 5.078735 2.219398 2.747028 6.506331 2.177025 4.291057 2.783516 1.091206 3.445739 5.148688 2.187305 3.929576 5.200585 3.455073 6.517682 7.061603 3.752413 0.000000 6.119445 4.911516 2.640452 6.746853 2.187302 4.771379 4.029966 3.454581 1.098093 5.095209 3.913734 2.174682 5.740415 3.441475 6.244266 6.960855 2.300060 4.352366 0.000000 4.977756 3.592633 3.048027 3.911508 4.204422 2.176294 2.744345 5.040929 4.933906 1.095499 6.294306 6.212777 3.412140 6.808745 2.184542 3.427472 2.904913 4.955661 4.765809 0.000000 7.317073 4.727186 4.660956 8.919233 3.430585 6.667857 5.157067 2.165098 3.911258 7.424166 1.095622 3.435056 7.599667 2.177367 8.828929 9.459556 5.496479 2.507933 5.009345 7.057951 0.000000 8.067966 6.442352 4.599732 9.089415 3.443274 6.982352 5.920949 3.933827 2.169678 7.383413 3.437072 1.095417 7.972865 2.182117 8.624126 9.378273 4.629314 5.024949 2.495218 6.923829 4.345682 0.000000 8.568098 6.386777 5.357181 9.999448 3.931225 7.736893 6.358563 3.452453 3.440810 8.329138 2.182757 2.182306 8.733103 1.095006 9.705423 10.432762 5.837803 4.359711 4.346050 7.857643 2.513590 2.518231 0.000000 5.669970 5.542313 5.233576 3.415209 6.547595 3.451640 4.730893 7.457856 7.177212 2.190361 8.759713 8.525469 3.846827 9.244909 1.093392 2.178583 4.841602 7.295525 6.783118 2.537050 9.527941 9.137024 10.306731 0.000000 4.786739 6.097927 6.155410 2.090772 7.582335 3.887932 5.400093 8.441825 8.324432 3.435074 9.826348 9.727290 3.289260 10.414250 2.193999 1.094685 5.786171 8.148524 7.936665 4.358544 10.553510 10.383947 11.508298 2.539740 0.000000 C12H9ClN2O 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 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:14,11,12,15,8,9,10,16,5,6,13,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s6;s8;s9;s1s4s6;s11s12;s10;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0522518 0.2323524 0.2112880 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= 7021 NPrTT= 35873 LenC2= 6189 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.26183504001 -1105.90927522151 0.352559818501 -1106.37993208285 -0.470656861337 -1106.43794174091 -0.058009658069 -1106.52515568560 -0.087213944681 -1106.53747669650 -0.012321010900 -1106.53916639983 -0.001689703331 -1106.53932320957 -0.000156809747 -1106.53936076098 -0.000037551406 -1106.53934587593 0.000014885049 -1106.53934468787 0.000001188060 -1106.53934630324 -0.000001615372 -1106.53934630292 0.000000000321 -1106.53934637730 -0.000000074377 -1106.53934638468 -0.000000007380 -1106.53934638497 -0.000000000293 -1106.53934638500 -0.000000000033 -1106.53934638498 0.000000000027 -1106.53934638 18 1.102088286753e+03 -4.737898897478e+03 1.459428278661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509279. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 4.78D+02 1.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.14D+02 1.53D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 6.26D-01 1.10D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 8.28D-04 3.21D-03. 65 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.94D-07 5.68D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 1.65D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.96D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.333 15.920 138.914 -1.414 10.843 100.910 398.797 27.287 291.917 -0.340 43.086 206.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1155S 2017-09-24T17:58:45.000+02:00 -100.70704 -18.75744 -14.06172 -14.03108 -10.02857 -10.01391 -9.96808 -9.96637 -9.96067 -9.95627 -9.94424 -9.92134 -9.91847 -9.91408 -9.91227 -9.90911 -9.18596 -7.01185 -6.99837 -6.99721 -0.97102 -0.90908 -0.88123 -0.78698 -0.78269 -0.76785 -0.71209 -0.68874 -0.68549 -0.62439 -0.59342 -0.58315 -0.56874 -0.53105 -0.51030 -0.48921 -0.47483 -0.46435 -0.44693 -0.41745 -0.40533 -0.40102 -0.39413 -0.39146 -0.38747 -0.38499 -0.37324 -0.35786 -0.33530 -0.32890 -0.31347 -0.30818 -0.28885 -0.28189 -0.27096 -0.24761 -0.23908 -0.23602 -0.21989 -0.20932 -0.09276 -0.08129 -0.06194 -0.04721 -0.02259 -0.01252 0.04088 0.05240 0.08282 0.09481 0.09538 0.11270 0.11447 0.12441 0.12781 0.14556 0.14751 0.16114 0.16881 0.17979 0.19488 0.20329 0.21383 0.22341 0.22967 0.24283 0.25447 0.25674 0.26306 0.27705 0.27896 0.28742 0.29389 0.30614 0.31079 0.31931 0.32321 0.33039 0.33210 0.34260 0.35382 0.36242 0.36695 0.36938 0.38005 0.38237 0.38806 0.38922 0.39478 0.39650 0.41539 0.42304 0.42933 0.43926 0.46052 0.46423 0.47469 0.47670 0.49202 0.50716 0.53851 0.56157 0.56763 0.57858 0.58573 0.60165 0.61219 0.61731 0.62859 0.64231 0.64797 0.67020 0.68164 0.69722 0.70608 0.72421 0.74054 0.79075 0.79691 0.82759 0.84747 0.88077 0.88949 0.90146 0.90594 0.92578 0.93306 0.94656 0.96349 0.98065 1.01758 1.02475 1.08539 1.10580 1.12574 1.13850 1.14565 1.18676 1.21195 1.26870 1.32273 1.34881 1.40915 1.45634 1.48376 1.69281 5.88424 5.91005 5.92016 8.83637 22.25667 22.31316 22.45591 22.53159 22.53836 22.54401 22.55398 22.61669 22.62289 22.66523 22.69824 22.76077 31.48107 31.49665 41.53710 217.74120 1-A. Mulliken charges: 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H 0.005141 -0.214984 -0.445648 0.084768 0.500718 0.301440 0.121677 -0.340277 -0.439616 -0.285821 -0.215289 -0.196719 -0.440285 -0.250636 -0.160932 -0.325543 0.319813 0.307340 0.220351 0.266927 0.230299 0.228674 0.231662 0.241734 0.255206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C C C C C C C C 0.005141 -0.214984 -0.125836 0.084768 0.500718 0.301440 0.121677 -0.032936 -0.219265 -0.018894 0.015010 0.031955 -0.440285 -0.018974 0.080802 -0.070338 0.00000 5.12556765e-01 -2.19929347e+00 -6.00940972e-01 2.34333192e+02 1.59203820e+01 1.38914359e+02 -1.41372880e+00 1.08425086e+01 1.00910192e+02 -8.8783 -0.0006 0.0009 0.0022 2.6446 7.5053 9.5208 38.5312 63.4076 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3166 38.4133 63.4020 74.7580 125.6079 142.1574 188.9077 230.1777 269.3598 327.7817 353.9299 364.3099 406.0084 408.9299 465.5247 512.3038 521.9353 594.8590 615.2485 628.9457 656.5164 696.3353 706.1585 723.1040 756.6058 771.2840 803.3153 831.3781 842.9356 861.9853 919.7926 940.5109 974.5560 982.8366 984.9013 1001.2629 1015.9715 1029.0522 1044.9967 1089.3042 1119.9355 1123.6067 1173.7988 1189.4695 1215.1663 1252.4369 1265.5331 1319.1580 1322.3167 1384.2392 1393.0415 1418.1759 1428.3070 1483.8800 1508.0703 1534.7359 1572.6192 1599.2229 1612.0351 1615.1889 3110.3606 3134.7895 3144.0036 3147.0420 3152.4175 3167.2207 3179.8105 3196.6998 3518.0811 7.6923 4.8223 5.7099 5.4451 6.1091 10.0876 5.9909 5.8505 5.0257 7.1870 6.9079 7.0135 3.8475 5.1376 4.3348 3.1177 4.8903 5.5868 6.4130 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