Gaussian 09 GINC-KIMIK2063 CBGUSER 000077604 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.55819999999994 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12787.inp" -scrdir="/scratch/" chk=000077604.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 000077604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 (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 1 2 3 3 4 5 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 14 7 13 23 13 6 7 15 16 13 17 18 8 9 10 11 19 12 20 14 21 14 22 1.7205 1.2289 1.3561 0.981 1.2242 1.5244 1.5207 1.0963 1.0964 1.5066 1.0957 1.0957 1.4927 1.376 1.3761 1.3948 1.0837 1.3949 1.0855 1.3951 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 7 15 5 5 5 13 13 17 2 2 5 7 7 9 8 8 11 8 8 12 9 9 14 10 10 14 3 3 4 1 1 11 3 5 5 5 5 5 5 6 6 6 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 23 7 15 16 15 16 16 13 17 18 17 18 18 5 8 8 9 10 10 11 19 19 12 20 20 14 21 21 14 22 22 4 6 6 11 12 12 111.9216 112.1755 109.0663 108.8325 108.7081 108.6713 109.3518 110.9887 110.2274 110.0692 108.3496 108.3824 108.7608 122.0602 119.2312 118.7085 118.6093 118.6229 122.7677 118.618 123.9323 117.4496 118.6195 122.5535 118.827 120.0048 119.236 120.7593 120.0021 119.2155 120.7824 123.4413 112.5727 123.9833 120.0042 120.0079 119.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 17 17 18 18 2 2 5 5 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 4 6 13 17 18 13 17 18 13 17 18 2 8 2 8 2 8 3 4 3 4 3 4 9 10 9 10 11 19 11 19 12 20 12 20 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 11 0.2174 179.6381 -179.7391 -59.6923 60.2767 59.7738 179.8206 -60.2104 -59.4557 60.5912 -179.4399 -1.1014 178.9959 119.593 -60.3098 -121.4783 58.6189 -177.9898 1.4272 60.8522 -119.7308 -57.0063 122.4108 -179.9032 0.0111 0.0024 179.9167 179.9188 0.0184 0.0083 -179.8921 -179.9141 0.0742 -0.0036 179.9848 -0.0088 -179.9896 179.8982 -0.0826 -0.0007 -179.9911 -179.9894 0.0201 179.9592 0.0048 -0.0602 179.9853 -179.9545 0.0 0.0358 179.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4951 LenP2D= 16691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00482 0.00678 0.00852 0.01903 0.02154 0.02155 0.02156 0.02156 0.02208 0.02265 0.02267 0.02292 0.02354 0.03327 0.03765 0.04190 0.04655 0.05059 0.05357 0.09326 0.09415 0.12990 0.13129 0.13971 0.15649 0.15999 0.16006 0.16115 0.18526 0.21445 0.21890 0.21966 0.22305 0.24652 0.24729 0.24927 0.25000 0.25064 0.27170 0.28446 0.29956 0.30658 0.31832 0.34022 0.34089 0.34135 0.34182 0.35005 0.35160 0.35181 0.35359 0.36256 0.42461 0.43079 0.44462 0.46463 0.49266 0.49914 0.50682 0.51275 0.86982 0.90521 RFO step: Lambda=-4.09051609D-08. 1 2 3 0.00146014 0.00000232 0.00000000 0.00000147 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.43677 2.39498 2.64819 1.88184 2.36618 2.89979 2.88975 2.09310 2.09305 2.86034 2.08913 2.08850 2.83826 2.68608 2.68709 2.66534 2.06850 2.65918 2.06895 2.66324 2.06637 2.66670 2.06649 1.90712 1.95929 1.92269 1.92198 1.91049 1.91102 1.83422 1.95183 1.93874 1.94116 1.89962 1.90131 1.82651 2.10978 2.10395 2.06946 2.14138 2.06453 2.07728 2.10664 2.10641 2.07013 2.11157 2.06274 2.10887 2.07191 2.11098 2.10030 2.06872 2.11297 2.10149 2.12795 1.93855 2.21668 2.07529 2.07764 2.13025 0.00164 -3.13840 -3.12668 -1.00050 1.02643 1.02261 -3.13440 -1.10747 -0.99261 1.13357 -3.12269 0.00312 -3.13902 2.14392 -0.99821 -2.13716 1.00389 -3.12154 0.02170 1.01313 -2.12682 -0.96877 2.17448 3.13904 -0.00221 -0.00201 3.13992 -3.14122 0.00004 0.00003 3.14129 3.14134 -0.00017 0.00008 -3.14144 -0.00009 3.14147 -3.14136 0.00020 -0.00012 3.14153 3.14139 -0.00015 -3.14155 0.00004 0.00007 -3.14152 -3.14153 0.00006 0.00001 -3.14158 0.00003 0.00000 0.00007 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00028 0.00004 0.00026 0.00002 -0.00011 0.00012 0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00017 -0.00002 -0.00006 0.00013 -0.00001 0.00007 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00013 0.00005 -0.00002 0.00011 -0.00006 0.00006 -0.00004 0.00000 0.00001 0.00009 -0.00004 -0.00002 -0.00004 -0.00002 0.00008 -0.00007 -0.00002 0.00009 -0.00002 0.00009 -0.00007 -0.00005 0.00007 -0.00002 -0.00011 0.00004 0.00007 -0.00005 0.00002 0.00003 0.00000 -0.00019 0.00019 -0.00004 -0.00010 0.00013 0.00000 -0.00006 0.00101 0.00111 0.00108 0.00093 0.00102 0.00099 0.00084 0.00093 0.00091 0.00061 0.00077 0.00067 0.00083 0.00076 0.00092 -0.00011 -0.00016 -0.00015 -0.00020 -0.00014 -0.00020 -0.00027 -0.00022 -0.00043 -0.00038 0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00005 -0.00003 0.00000 0.00010 -0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00005 -0.00007 0.00004 -0.00010 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00008 0.00010 0.00012 0.00000 -0.00012 0.00006 0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00004 0.00003 -0.00007 0.00007 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00005 0.00004 -0.00009 0.00003 -0.00004 0.00167 0.00167 0.00177 0.00155 0.00155 0.00165 0.00152 0.00152 0.00162 0.00087 0.00072 0.00100 0.00085 0.00101 0.00085 0.00029 0.00021 0.00032 0.00024 0.00024 0.00016 -0.00045 -0.00039 -0.00030 -0.00024 0.00006 0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00005 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00024 0.00000 0.00030 0.00003 -0.00010 0.00014 0.00009 -0.00005 0.00003 0.00013 -0.00004 0.00000 0.00020 0.00001 -0.00002 0.00010 0.00001 0.00008 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00008 0.00010 -0.00009 0.00015 -0.00016 0.00009 -0.00004 -0.00004 0.00002 0.00011 -0.00012 0.00007 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00002 0.00010 -0.00008 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00001 0.00003 -0.00025 0.00021 0.00002 -0.00006 0.00004 0.00003 -0.00010 0.00268 0.00277 0.00285 0.00247 0.00256 0.00264 0.00236 0.00245 0.00253 0.00149 0.00149 0.00167 0.00167 0.00177 0.00177 0.00018 0.00005 0.00018 0.00004 0.00009 -0.00004 -0.00072 -0.00061 -0.00072 -0.00061 0.00012 0.00003 0.00001 -0.00008 -0.00006 -0.00003 0.00005 0.00008 -0.00005 -0.00005 0.00003 0.00003 -0.00006 -0.00005 -0.00009 -0.00008 0.00006 0.00004 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 3.43701 2.39498 2.64849 1.88187 2.36608 2.89993 2.88984 2.09305 2.09308 2.86047 2.08909 2.08850 2.83846 2.68610 2.68707 2.66544 2.06851 2.65926 2.06895 2.66325 2.06638 2.66671 2.06651 1.90714 1.95921 1.92279 1.92189 1.91064 1.91086 1.83431 1.95179 1.93871 1.94118 1.89973 1.90119 1.82659 2.10985 2.10393 2.06941 2.14136 2.06451 2.07731 2.10664 2.10647 2.07007 2.11155 2.06284 2.10879 2.07186 2.11096 2.10036 2.06871 2.11297 2.10150 2.12799 1.93831 2.21689 2.07531 2.07758 2.13029 0.00167 -3.13849 -3.12400 -0.99773 1.02929 1.02508 -3.13184 -1.10482 -0.99025 1.13602 -3.12016 0.00461 -3.13753 2.14559 -0.99654 -2.13539 1.00567 -3.12136 0.02175 1.01330 -2.12677 -0.96868 2.17443 3.13832 -0.00282 -0.00273 3.13931 -3.14110 0.00008 0.00004 3.14122 3.14129 -0.00020 0.00013 -3.14136 -0.00014 3.14142 -3.14133 0.00023 -0.00018 3.14148 3.14130 -0.00023 -3.14150 0.00009 0.00012 -3.14148 -3.14153 0.00007 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.007155 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 14 7 13 23 13 6 7 15 16 13 17 18 8 9 10 11 19 12 20 14 21 14 22 1.8187 1.2674 1.4014 0.9958 1.2521 1.5345 1.5292 1.1076 1.1076 1.5136 1.1055 1.1052 1.5019 1.4214 1.4219 1.4104 1.0946 1.4072 1.0948 1.4093 1.0935 1.4112 1.0935 -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|-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 13 6 6 6 7 7 15 5 5 5 13 13 17 2 2 5 7 7 9 8 8 11 8 8 12 9 9 14 10 10 14 3 3 4 1 1 11 3 5 5 5 5 5 5 6 6 6 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 23 7 15 16 15 16 16 13 17 18 17 18 18 5 8 8 9 10 10 11 19 19 12 20 20 14 21 21 14 22 22 4 6 6 11 12 12 109.2699 112.259 110.1619 110.1212 109.4631 109.4934 105.0931 111.8314 111.0818 111.2203 108.84 108.9368 104.6514 120.8814 120.5475 118.571 122.6921 118.2886 119.0193 120.7017 120.6884 118.6098 120.9841 118.1865 120.8295 118.7115 120.95 120.3385 118.5291 121.0641 120.4068 121.9228 111.0709 127.0063 118.9055 119.0402 122.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 17 17 18 18 2 2 5 5 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 4 6 13 17 18 13 17 18 13 17 18 2 8 2 8 2 8 3 4 3 4 3 4 9 10 9 10 11 19 11 19 12 20 12 20 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 0.094 -179.817 -179.1455 -57.3246 58.8101 58.5912 -179.5879 -63.4532 -56.8723 64.9486 -178.9167 0.1786 -179.8524 122.8377 -57.1934 -122.4502 57.5188 -178.8511 1.2434 58.0479 -121.8576 -55.5062 124.5883 179.8539 -0.1266 -0.1152 179.9043 -179.9785 0.0025 0.0019 179.9829 179.9857 -0.0098 0.0044 -179.9911 -0.0052 179.9931 -179.9866 0.0117 -0.0071 179.9961 179.9883 -0.0085 -179.9977 0.0024 0.004 -179.9959 -179.9962 0.0037 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651967 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5.192552 6.358960 6.526560 2.144354 6.999550 2.559341 3.106009 1.749766 0.000000 4.947852 4.067106 6.142341 4.472435 2.644787 4.157944 2.809893 2.192426 1.094603 3.449817 2.160102 3.930630 4.761479 3.412829 2.372981 2.375473 4.733494 4.731886 0.000000 4.972132 2.461628 7.446751 7.062300 4.195958 5.079429 2.674881 2.165940 3.432899 1.094840 3.926086 2.181266 6.516855 3.425429 4.639296 4.641591 5.059584 5.076744 4.344640 0.000000 2.913782 5.843775 8.639112 6.901769 5.056998 6.590855 4.746567 3.456522 2.184351 3.924885 1.093476 3.453373 7.257964 2.176857 4.768867 4.772403 7.078204 7.077957 2.497053 5.019534 0.000000 2.920009 4.891882 9.639731 8.829061 6.039981 7.235608 4.692462 3.457747 3.929592 2.182663 3.453623 1.093541 8.540734 2.179284 6.238196 6.241733 7.328983 7.341620 5.024020 2.532532 4.348895 0.000000 11.452624 5.996794 0.995829 2.395246 4.487184 3.271997 5.787422 7.083607 7.358916 8.293551 8.733903 9.538087 1.968904 9.708689 4.662258 4.656951 3.558156 3.547176 6.666027 8.349953 9.151118 10.470659 0.000000 1.9241998 0.1945590 0.1770816 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4922 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.76D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1071.00944877731 -1070.94566771046 0.063781066845 -1071.23954395978 -0.293876249315 -1071.16913088158 0.070413078198 -1071.31428812960 -0.145157248023 -1071.34135544717 -0.027067317564 -1071.34216724865 -0.000811801478 -1071.34229619152 -0.000128942876 -1071.34231116828 -0.000014976763 -1071.34231363159 -0.000002463308 -1071.34229738175 0.000016249842 -1071.34229743698 -0.000000055229 -1071.34229743323 0.000000003750 -1071.34229755864 -0.000000125407 -1071.34229757450 -0.000000015862 -1071.34229757520 -0.000000000698 -1071.34229757527 -0.000000000070 -1071.34229757526 0.000000000008 -1071.34229757524 0.000000000017 -1071.34229758 19 1.068205627746e+03 -4.300633694267e+03 1.271786879534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77567255e-01 -3.99123371e-01 1.21479373e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.041862645 -0.014208166 -0.000018350 0.016056224 0.053132481 -0.000232555 0.019469257 0.022946277 0.000127538 -0.001994692 -0.047399377 -0.000693188 0.002231507 0.006704381 -0.001199322 0.000167855 -0.000346367 0.000622831 -0.009430109 -0.032985686 0.000299896 0.050373878 0.007160951 0.000146581 -0.017270790 -0.026589281 0.000189312 -0.026953785 0.013847091 -0.000137349 -0.000607899 -0.017197654 0.000108603 -0.008006790 0.014693206 -0.000097068 -0.020424205 0.022710200 0.001003222 0.026597646 0.007568980 -0.000045677 -0.001591824 -0.007937613 0.001582807 -0.001670960 -0.008106131 -0.001068051 0.001565995 0.007782351 -0.001327951 0.001955699 0.007787978 0.000825222 0.006611400 -0.001050077 -0.000030626 0.006584074 0.003817729 0.000001530 -0.003712190 -0.004810477 0.000011979 -0.005672528 0.001681190 -0.000014643 0.007584883 -0.009201985 -0.000054740 0.053132481 0.015600395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.35946199064 -1071.35950621838 -0.000044227734 -1071.35950621179 0.000000006590 -1071.35950628898 -0.000000077198 -1071.35950655320 -0.000000264218 -1071.35950657403 -0.000000020828 -1071.35950657421 -0.000000000178 -1071.35950657427 -0.000000000064 -1071.35950657429 -0.000000000016 -1071.35950657 9 1.067179647559e+03 -4.263031522215e+03 1.253574966623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -100.718619 -18.817976 -18.776361 -18.767710 -10.047817 -10.004275 -9.989327 -9.941593 -9.940178 -9.940043 -9.938535 -9.934634 -9.927359 -9.924739 -9.197626 -7.023371 -7.009808 -7.009167 -1.024885 -0.962987 -0.944669 -0.828720 -0.781685 -0.743375 -0.709730 -0.701319 -0.649830 -0.583991 -0.580195 -0.548048 -0.511671 -0.480535 -0.451961 -0.449654 -0.442709 -0.425061 -0.422738 -0.406433 -0.401901 -0.400722 -0.375465 -0.371214 -0.356598 -0.345626 -0.342504 -0.339941 -0.329060 -0.320371 -0.300752 -0.284381 -0.282985 -0.258296 -0.243747 -0.239910 -0.217465 -0.110740 -0.067641 -0.059618 -0.027637 -0.024707 0.031024 0.075239 0.081078 0.082733 0.100610 0.130225 0.133890 0.138490 0.143677 0.148687 0.148835 0.167759 0.179732 0.187501 0.192082 0.215818 0.217667 0.243655 0.249337 0.253639 0.261332 0.264432 0.283117 0.283304 0.304185 0.309580 0.317377 0.331949 0.333771 0.339227 0.349407 0.356328 0.374128 0.378225 0.385506 0.388837 0.394838 0.408479 0.413745 0.427498 0.458418 0.460393 0.472876 0.479348 0.493185 0.500161 0.507052 0.548937 0.581764 0.595799 0.610223 0.613270 0.625398 0.633756 0.665871 0.673169 0.684827 0.717861 0.743106 0.752750 0.754553 0.791707 0.813870 0.815843 0.830688 0.871140 0.887937 0.890049 0.922309 0.935019 0.939943 0.976103 0.999416 1.031756 1.033168 1.054585 1.088343 1.105091 1.156511 1.163594 1.210865 1.291415 1.332017 1.416219 1.458272 1.559309 1.649482 1.678707 5.859489 5.891950 5.894346 8.794791 22.271819 22.398054 22.465642 22.541611 22.550695 22.582885 22.655216 22.666487 22.677778 22.753322 41.445761 41.514739 41.530030 217.696736 137.016873 29.116079 29.117296 29.117095 15.957832 15.955798 15.956530 15.954247 15.953464 15.954554 15.954533 15.954387 15.955531 15.955355 21.398097 20.479072 20.497390 20.497776 2.510231 2.611988 2.854771 1.886795 2.242767 1.534163 1.626282 1.968751 1.699569 1.775522 1.566100 1.731711 1.401826 1.386090 1.790021 1.008183 1.467200 1.981653 1.707797 1.194715 1.905695 1.394900 1.939829 1.163998 1.763254 1.570498 1.650506 2.094510 1.647625 1.337225 1.885240 2.408291 2.383367 1.153153 2.407473 1.773333 2.372887 1.812612 1.396976 2.264651 2.673778 1.804843 1.561843 1.206234 1.207560 1.809823 1.278500 1.557049 1.841665 1.312900 1.312704 1.585163 2.064391 1.539330 1.448376 1.125623 1.216285 1.665838 1.667468 1.765299 1.288724 1.659207 1.498926 1.156756 1.473520 1.320567 1.257282 1.627534 1.887194 1.396715 1.469762 2.165786 1.279907 1.721279 2.287741 2.134456 1.481898 1.714536 2.265782 2.297084 2.120528 1.414994 1.420357 2.561592 2.839803 1.549391 2.610488 2.821687 2.770697 2.438334 2.676643 3.145268 2.181426 2.472520 2.904494 2.698651 2.182236 3.223214 2.386434 2.657891 2.710424 2.854547 2.618836 2.667850 2.299281 2.625771 2.793669 2.788889 2.932894 2.835196 2.977354 3.013591 2.971984 3.020741 2.992469 3.065382 2.679677 2.460876 3.580930 2.679328 3.000500 2.581635 2.894014 2.701158 2.758331 2.944992 2.999515 4.757444 5.153392 5.172396 16.518601 16.514491 16.580734 34.861522 57.408929 57.403329 57.412327 57.407653 57.407469 57.401692 57.385354 57.385120 57.397082 57.381137 105.854645 105.843109 105.844463 561.923656 1.067179647559D+03 PT1026.200S 2017-06-18T00:01:02.000+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 Cl O O O C C C C C C C C C C H H H H H H H H H 0.010827 -0.199695 -0.389653 -0.225535 -0.502598 -0.501717 0.113832 0.323080 -0.333410 -0.353802 -0.232436 -0.207606 0.163531 -0.170754 0.254479 0.254377 0.269649 0.269795 0.269598 0.288788 0.258600 0.260345 0.380302 0.00000 -10.00427 -9.98933 -9.94159 -9.94018 -9.94004 -9.93854 -9.93463 -9.92736 -9.92474 -9.19763 -7.02337 -7.00981 -7.00917 -1.02488 -0.96299 -0.94467 -0.82872 -0.78169 -0.74338 -0.70973 -0.70132 -0.64983 -0.58399 -0.58020 -0.54805 -0.51167 -0.48053 -0.45196 -0.44965 -0.44271 -0.42506 -0.42274 -0.40643 -0.40190 -0.40072 -0.37546 -0.37121 -0.35660 -0.34563 -0.34250 -0.33994 -0.32906 -0.32037 -0.30075 -0.28438 -0.28299 -0.25830 -0.24375 -0.23991 -0.21747 -0.11074 -0.06764 -0.05962 -0.02764 -0.02471 0.03102 0.07524 0.08108 0.08273 0.10061 0.13023 0.13389 0.13849 0.14368 0.14869 0.14883 0.16776 0.17973 0.18750 0.19208 0.21582 0.21767 0.24366 0.24934 0.25364 0.26133 0.26443 0.28312 0.28330 0.30418 0.30958 0.31738 0.33195 0.33377 0.33923 0.34941 0.35633 0.37413 0.37823 0.38551 0.38884 0.39484 0.40848 0.41374 0.42750 0.45842 0.46039 0.47288 0.47935 0.49319 0.50016 0.50705 0.54894 0.58176 0.59580 0.61022 0.61327 0.62540 0.63376 0.66587 0.67317 0.68483 0.71786 0.74311 0.75275 0.75455 0.79171 0.81387 0.81584 0.83069 0.87114 0.88794 0.89005 0.92231 0.93502 0.93994 0.97610 0.99942 1.03176 1.03317 1.05459 1.08834 1.10509 1.15651 1.16359 1.21086 1.29141 1.33202 1.41622 1.45827 1.55931 1.64948 1.67871 5.85949 5.89195 5.89435 8.79479 22.27182 22.39805 22.46564 22.54161 22.55070 22.58288 22.65522 22.66649 22.67778 22.75332 41.44576 41.51474 41.53003 217.69674 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 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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 H 1S 2S 16 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|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 0.74384 1.22401 0.97469 1.01024 1.08996 0.92814 1.78361 1.80165 1.80219 0.22871 0.22726 0.22784 0.68062 0.91072 0.91077 0.59092 0.92988 0.97282 1.13254 0.85915 0.97612 0.87076 1.34024 1.07036 0.95273 0.44441 0.21892 0.35610 1.13238 0.85936 0.95526 0.89051 0.99076 1.18595 1.26617 0.20779 0.40657 0.51507 1.13254 0.85916 0.97727 0.85470 1.30620 1.05413 1.01392 0.45769 0.20477 0.37917 1.17421 0.81417 0.72190 0.65916 0.85642 0.90677 0.93210 0.08457 0.13367 0.22086 1.17420 0.81419 0.72485 0.64710 0.84693 0.90027 0.95202 0.06705 0.11543 0.24495 1.17464 0.81374 0.79011 0.36711 0.93272 0.86298 0.65794 0.03870 0.05664 0.17986 1.17436 0.81386 0.75297 0.47293 0.90380 0.91504 0.78721 -0.08636 -0.26951 0.23706 1.17440 0.81398 0.75392 0.57644 0.93298 0.93172 0.74196 0.08191 0.08726 0.23638 1.17441 0.81400 0.75712 0.55641 0.91244 0.96442 0.72418 0.03391 0.18580 0.21157 1.17437 0.81406 0.75208 0.52945 0.90482 0.94375 0.77072 -0.03832 0.14435 0.22795 1.17438 0.81407 0.75290 0.53517 0.94152 0.90895 0.76775 0.09161 0.00130 0.22956 1.17471 0.81393 0.80870 0.25272 0.83438 0.87701 0.70016 0.08576 0.09198 0.18297 1.17454 0.81395 0.75585 0.63973 0.77247 0.94267 0.80662 -0.03585 -0.01670 0.24803 0.50548 0.23905 0.50517 0.23765 0.50241 0.22249 0.50277 0.22316 0.51607 0.22699 0.50819 0.20775 0.51077 0.22831 0.51064 0.22694 0.47282 0.14889 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 Cl O O O C C C C C C C C C C H H H H H H H H H -0.037866 -0.221341 -0.409815 -0.239557 -0.503832 -0.487014 0.125567 0.298652 -0.330954 -0.334259 -0.223225 -0.217185 0.177670 -0.101293 0.255472 0.257180 0.275104 0.274065 0.256945 0.284056 0.260922 0.262421 0.378289 0.00000 2.01274564e-01 -3.84122018e-01 2.15455783e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5116 -0.9763 0.0548 1.1036 -84.3713 -93.6939 -88.4415 -3.6155 0.1353 -0.1626 4.4643 -4.8584 0.3941 -3.6155 0.1353 -0.1626 224.9306 14.4306 -0.0101 -8.3088 15.8464 -0.0338 46.3867 7.9633 0.4559 -0.3856 -5604.0293 -748.0399 -102.2435 -360.2917 2.6421 -80.7477 0.6436 1.8479 1.3318 -1193.8028 -1059.8496 -140.6203 -3.0697 1.7905 -37.9757 0 -1071.3595066 8.761E-9 2.254E-5 3.3191019,-3.6120753,0.2929733,-2.6880603,0.1005951,-0.1209211 C01 [X(C10H9Cl1O3)] 0.2012746 -0.384122 0.0215456 @ -0.000028418 -0.000005826 -0.000000117 -0.000005772 0.000001083 -0.000006106 0.000044545 0.000050204 0.000006687 0.000010638 0.000014365 0.000004787 -0.000012734 -0.000048757 0.000034205 0.000011489 0.000069448 -0.000010915 0.000039697 0.000049669 -0.000023796 -0.000016452 -0.000010680 0.000012079 0.000001739 -0.000006010 -0.000001020 0.000019549 0.000003041 0.000003368 -0.000007394 -0.000009012 -0.000001586 -0.000010402 0.000005410 -0.000000793 -0.000056664 -0.000099218 -0.000019973 0.000008451 -0.000000087 -0.000001337 -0.000005345 0.000006965 -0.000006148 0.000003319 -0.000000905 -0.000005954 -0.000009623 0.000003218 0.000009945 0.000008328 -0.000011228 0.000008936 0.000002209 -0.000007201 -0.000001331 -0.000007560 0.000004463 -0.000000872 0.000002181 -0.000005214 -0.000001848 -0.000004792 0.000003495 0.000001166 0.000013010 -0.000007223 0.000000623 203.55819999999994 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000077604 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13324.inp" -scrdir="/scratch/" chk=000077604-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 000077604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000114 0.000035 0.072816 0.013127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.045482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.9174197271 166 384 166 55 55 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 23 23 23 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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835378 0.000000 10.789130 5.056438 0.000000 9.389559 5.066817 2.321058 0.000000 7.028817 2.435999 3.763233 2.869627 0.000000 8.495616 2.780888 2.404179 2.477984 1.534502 0.000000 6.132979 1.267369 4.947575 4.388667 1.529188 2.543782 0.000000 4.631903 2.407692 6.311428 5.372091 2.605970 3.937638 1.501941 0.000000 4.098893 3.704590 6.728025 5.312273 3.004599 4.526266 2.565628 1.421415 0.000000 4.097018 2.824538 7.457183 6.732518 3.896929 5.053026 2.510381 1.421946 2.450166 0.000000 2.787750 4.868653 8.127752 6.613596 4.414943 5.935862 3.853988 2.461089 1.410439 2.831500 0.000000 2.791140 4.231668 8.743064 7.806660 5.067777 6.347814 3.816363 2.462160 2.836131 1.407176 2.467498 0.000000 9.489958 4.286471 1.401361 1.252128 2.524531 1.513627 3.888194 5.128054 5.402083 6.374108 6.787741 7.587801 0.000000 1.818660 5.053040 9.012849 7.731379 5.249826 6.694154 4.314415 2.813245 2.425983 2.422458 1.409328 1.411154 7.740506 0.000000 6.931674 3.162547 4.063338 2.814822 1.107623 2.180178 2.166556 2.860791 2.917196 4.199156 4.257900 5.225658 2.771068 5.223602 0.000000 6.935696 3.160824 4.064988 2.777303 1.107593 2.179637 2.166924 2.863562 2.920521 4.202095 4.261580 5.229207 2.757016 5.227440 1.758544 0.000000 8.797936 2.705620 2.644729 3.175816 2.190268 1.105518 2.792454 4.223886 4.976592 5.179518 6.356240 6.515680 2.143355 6.993020 3.105539 2.566696 0.000000 8.803601 2.729728 2.626856 3.189822 2.191761 1.105184 2.805923 4.233146 4.979419 5.192552 6.358960 6.526560 2.144355 6.999549 2.559341 3.106009 1.749766 0.000000 4.947852 4.067106 6.142341 4.472434 2.644787 4.157944 2.809892 2.192425 1.094604 3.449817 2.160102 3.930630 4.761479 3.412829 2.372980 2.375473 4.733493 4.731886 0.000000 4.972132 2.461628 7.446751 7.062299 4.195958 5.079429 2.674881 2.165940 3.432899 1.094841 3.926086 2.181266 6.516855 3.425429 4.639297 4.641591 5.059584 5.076743 4.344640 0.000000 2.913781 5.843774 8.639112 6.901768 5.056998 6.590855 4.746567 3.456522 2.184350 3.924885 1.093476 3.453373 7.257964 2.176857 4.768867 4.772402 7.078204 7.077956 2.497053 5.019534 0.000000 2.920009 4.891882 9.639731 8.829060 6.039981 7.235608 4.692462 3.457747 3.929591 2.182663 3.453623 1.093541 8.540734 2.179285 6.238196 6.241732 7.328983 7.341620 5.024020 2.532532 4.348895 0.000000 11.452624 5.996794 0.995828 2.395247 4.487184 3.271997 5.787422 7.083607 7.358917 8.293551 8.733903 9.538088 1.968904 9.708688 4.662258 4.656951 3.558156 3.547176 6.666027 8.349953 9.151118 10.470659 0.000000 C10H9ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,12,5,6,8,14,7,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:23ClO1OO1CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s7;s8;s8;s9;s10;s3s4s6;s1s11s12;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9241999 0.1945590 0.1770816 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= 5671 NPrTT= 28761 LenC2= 4922 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.76D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1071.04564873869 -1070.26462917396 0.781019564734 -1070.87386542157 -0.609236247615 -1071.22841281325 -0.354547391675 -1071.31018483754 -0.081772024296 -1071.34507890483 -0.034894067289 -1071.35671611867 -0.011637213835 -1071.35948316876 -0.002767050094 -1071.35958547602 -0.000102307260 -1071.35960875836 -0.000023282333 -1071.35950062664 0.000108131718 -1071.35949787750 0.000002749136 -1071.35950119874 -0.000003321241 -1071.35950123088 -0.000000032140 -1071.35950128818 -0.000000057297 -1071.35950129964 -0.000000011463 -1071.35950130010 -0.000000000459 -1071.35950130012 -0.000000000018 -1071.35950130013 -0.000000000005 -1071.35950130 19 1.067179560376e+03 -4.263031266992e+03 1.253574785589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 3.95D+02 1.52D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 1.06D+02 2.47D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 5.64D-01 1.89D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 7.89D-04 4.44D-03. 56 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 1.30D-07 4.11D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 1.49D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 2.56D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.846 13.959 124.429 0.151 -0.044 57.058 334.291 52.367 287.119 0.392 0.040 87.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.200S 2017-06-18T00:04:45.000+02:00 -100.71863 -18.81798 -18.77636 -18.76771 -10.04782 -10.00427 -9.98933 -9.94160 -9.94017 -9.94005 -9.93854 -9.93463 -9.92736 -9.92474 -9.19763 -7.02338 -7.00982 -7.00918 -1.02489 -0.96299 -0.94467 -0.82872 -0.78169 -0.74338 -0.70973 -0.70132 -0.64983 -0.58399 -0.58020 -0.54805 -0.51167 -0.48054 -0.45196 -0.44965 -0.44271 -0.42506 -0.42274 -0.40643 -0.40190 -0.40072 -0.37547 -0.37122 -0.35660 -0.34563 -0.34251 -0.33994 -0.32906 -0.32037 -0.30075 -0.28438 -0.28298 -0.25830 -0.24375 -0.23991 -0.21747 -0.11074 -0.06764 -0.05962 -0.02764 -0.02471 0.03102 0.07524 0.08108 0.08273 0.10060 0.13023 0.13389 0.13849 0.14368 0.14869 0.14884 0.16776 0.17973 0.18750 0.19208 0.21582 0.21766 0.24365 0.24933 0.25364 0.26133 0.26444 0.28312 0.28331 0.30419 0.30957 0.31738 0.33195 0.33376 0.33923 0.34941 0.35633 0.37413 0.37823 0.38551 0.38881 0.39484 0.40848 0.41373 0.42750 0.45842 0.46039 0.47287 0.47935 0.49319 0.50016 0.50705 0.54893 0.58176 0.59580 0.61022 0.61326 0.62540 0.63375 0.66587 0.67315 0.68482 0.71786 0.74310 0.75274 0.75456 0.79170 0.81387 0.81585 0.83068 0.87114 0.88793 0.89004 0.92230 0.93502 0.93994 0.97610 0.99941 1.03175 1.03316 1.05458 1.08835 1.10509 1.15652 1.16360 1.21087 1.29142 1.33202 1.41622 1.45827 1.55932 1.64949 1.67871 5.85947 5.89196 5.89433 8.79477 22.27182 22.39805 22.46564 22.54161 22.55069 22.58288 22.65521 22.66649 22.67778 22.75332 41.44576 41.51474 41.53003 217.69673 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 Cl O O O C C C C C C C C C C H H H H H H H H H -0.037900 -0.221349 -0.409819 -0.239555 -0.503898 -0.487032 0.125590 0.298856 -0.331062 -0.334338 -0.223233 -0.217204 0.177673 -0.101259 0.255479 0.257190 0.275112 0.274074 0.256958 0.284076 0.260922 0.262426 0.378292 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 Cl O O O C C C C C C C C C C -0.037900 -0.221349 -0.031528 -0.239555 0.008771 0.062154 0.125590 0.298856 -0.074104 -0.050262 0.037690 0.045223 0.177673 -0.101259 0.00000 1.86438408e-01 -3.91665120e-01 2.02849707e-02 1.99845574e+02 1.39592627e+01 1.24428873e+02 1.50645633e-01 -4.39922205e-02 5.70583278e+01 -19.2356 -5.8195 0.0024 0.0026 0.0027 4.0673 8.3598 30.5242 61.6671 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 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