Gaussian 09 GINC-KIMIK2022 CBGUSER 000244141 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58019999999993 0 1 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29430.inp" -scrdir="/scratch/" chk=000244141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 6 10 5 6 7 8 9 11 10 16 12 17 13 18 14 14 19 15 20 15 21 22 1.7243 1.2084 1.2089 1.4735 1.5153 1.3424 1.4074 1.4063 1.4981 1.4919 1.0945 1.3957 1.0906 1.3962 1.0944 1.4999 1.3329 1.0937 1.3974 1.0902 1.3968 1.0907 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 2 2 4 4 4 10 5 5 12 5 5 13 3 3 7 6 6 14 8 8 15 9 9 15 10 10 11 1 1 12 4 4 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 6 7 7 8 9 9 4 11 11 10 16 16 12 17 17 13 18 18 7 14 14 14 19 19 15 20 20 15 21 21 11 22 22 12 13 13 117.8293 122.5446 119.6253 119.5781 120.687 119.7345 123.0864 121.1619 115.7318 122.8275 122.5992 114.5731 120.3731 120.1189 119.5059 120.3179 119.9503 119.7263 122.3568 121.9208 115.7166 121.8654 114.7415 123.3708 118.7444 120.6627 120.593 118.8179 120.525 120.6564 121.2348 115.2287 123.5357 118.9512 119.0404 122.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 2 2 4 4 4 4 16 16 5 5 17 17 5 5 18 18 3 3 7 7 6 6 19 19 8 8 20 20 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 2 11 2 11 10 16 10 16 12 17 12 17 13 18 13 18 14 19 14 19 3 14 3 14 15 20 15 20 15 21 15 21 11 22 11 22 10 22 10 22 1 13 1 13 1 12 1 12 -136.138 44.066 44.2045 -135.5914 -17.45 164.157 162.2178 -16.1751 -177.1628 3.014 3.1856 -176.6375 -179.3345 1.2014 0.4634 -179.0007 179.0722 -1.7853 -0.7234 178.4191 -162.9298 15.4055 15.4967 -166.168 -170.013 10.8476 9.8233 -169.3162 0.0941 -179.8775 179.5614 -0.4101 0.4169 -179.8602 -178.7275 0.9955 169.1291 -10.5585 -11.7273 168.585 -1.549 178.1121 -179.7385 -0.0774 179.736 -0.409 -0.2924 179.5625 -179.9912 0.154 0.2862 -179.5686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5267 LenP2D= 18038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.01022 0.01185 0.01464 0.01789 0.01864 0.01933 0.02043 0.02065 0.02076 0.02106 0.02110 0.02131 0.02135 0.02135 0.02165 0.02222 0.04092 0.04323 0.15213 0.15942 0.15994 0.15999 0.16001 0.16010 0.16056 0.20129 0.22002 0.22275 0.23274 0.23701 0.24071 0.24816 0.24996 0.25000 0.25280 0.27566 0.30229 0.31676 0.32449 0.33836 0.34161 0.34354 0.34387 0.34484 0.34726 0.34778 0.34823 0.36170 0.39750 0.41633 0.43799 0.45391 0.46115 0.46404 0.47349 0.54155 0.59054 0.82226 1.00598 RFO step: Lambda=-4.02819304D-08. 1 2 0.00042259 0.00000012 0.00000026 0.00000026 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 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 3.43713 2.40396 2.41203 2.80356 2.86143 2.60967 2.69382 2.69282 2.81342 2.79157 2.07098 2.66044 2.06975 2.66408 2.06261 2.81260 2.57879 2.07043 2.66416 2.06648 2.66131 2.06641 2.07036 2.09986 2.12433 2.05893 2.08958 2.12998 2.06336 2.13713 2.08157 2.06430 2.15544 2.11874 2.00857 2.11916 2.09129 2.07213 2.11103 2.09329 2.07886 2.11715 2.11058 2.05540 2.13162 2.01026 2.14117 2.07090 2.10833 2.10388 2.07820 2.10280 2.10218 2.10021 2.03772 2.14526 2.07834 2.08120 2.12362 -2.57190 0.59447 0.55688 -2.55994 0.02482 -3.13762 -3.10443 0.01632 -3.11905 0.05574 0.01002 -3.09837 -3.10830 0.07142 0.00946 -3.09401 3.10163 -0.03686 -0.01555 3.12915 3.09101 -0.03317 -0.03042 3.12859 3.12915 -0.02356 -0.04373 3.08675 0.00212 -3.12659 3.10599 -0.02271 0.00994 -3.13196 -3.13473 0.00655 3.13996 -0.00056 0.00945 -3.13107 0.01703 -3.12570 3.13990 -0.00283 3.14093 -0.00812 -0.01352 3.12062 3.13629 0.00216 -0.00500 -3.13912 0.00000 0.00008 0.00007 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 0.00004 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00004 -0.00008 0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00008 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00009 -0.00001 0.00001 0.00004 0.00007 -0.00044 -0.00028 -0.00049 -0.00033 0.00031 0.00009 0.00036 0.00014 -0.00003 -0.00007 -0.00005 -0.00009 0.00003 0.00000 0.00006 0.00003 0.00034 0.00021 0.00019 0.00005 -0.00008 -0.00024 0.00013 -0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00008 -0.00003 0.00008 0.00013 -0.00006 -0.00013 0.00008 0.00002 -0.00004 0.00002 0.00001 0.00007 0.00005 -0.00001 0.00003 -0.00003 -0.00001 0.00009 0.00007 -0.00012 0.00000 0.00000 -0.00003 0.00001 -0.00010 -0.00008 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00009 0.00005 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 -0.00001 0.00007 -0.00006 0.00006 0.00006 -0.00013 -0.00050 -0.00029 -0.00085 -0.00064 -0.00006 -0.00034 0.00028 0.00000 0.00001 -0.00008 -0.00034 -0.00042 0.00004 -0.00006 -0.00016 -0.00026 -0.00003 -0.00007 0.00017 0.00013 -0.00001 -0.00001 0.00026 0.00026 0.00028 0.00041 0.00035 0.00049 0.00004 0.00002 0.00013 0.00012 -0.00006 0.00001 -0.00003 0.00004 0.00000 -0.00013 -0.00013 -0.00027 -0.00019 -0.00005 -0.00019 -0.00005 -0.00006 0.00008 -0.00004 0.00009 0.00007 -0.00007 0.00000 -0.00013 0.00009 0.00012 0.00011 -0.00014 -0.00005 0.00001 -0.00004 -0.00001 -0.00011 -0.00009 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00010 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00007 0.00011 -0.00001 -0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00007 0.00003 0.00001 -0.00004 -0.00051 -0.00028 -0.00080 -0.00057 -0.00049 -0.00061 -0.00021 -0.00033 0.00031 0.00001 0.00003 -0.00028 0.00002 -0.00013 -0.00021 -0.00035 0.00000 -0.00006 0.00023 0.00017 0.00034 0.00020 0.00045 0.00031 0.00020 0.00017 0.00048 0.00046 0.00005 -0.00002 0.00019 0.00012 -0.00009 0.00000 -0.00003 0.00006 -0.00008 -0.00015 -0.00006 -0.00013 -0.00026 -0.00018 -0.00010 -0.00003 -0.00010 0.00010 -0.00004 0.00016 0.00012 -0.00008 0.00004 -0.00016 3.43721 2.40408 2.41214 2.80342 2.86138 2.60968 2.69378 2.69281 2.81330 2.79148 2.07098 2.66043 2.06976 2.66407 2.06261 2.81250 2.57886 2.07042 2.66417 2.06647 2.66131 2.06642 2.07034 2.09984 2.12432 2.05896 2.08955 2.12999 2.06338 2.13710 2.08160 2.06430 2.15541 2.11867 2.00868 2.11914 2.09126 2.07218 2.11101 2.09333 2.07884 2.11713 2.11057 2.05543 2.13162 2.01030 2.14114 2.07092 2.10832 2.10387 2.07823 2.10279 2.10217 2.10020 2.03780 2.14519 2.07837 2.08121 2.12358 -2.57241 0.59419 0.55608 -2.56051 0.02433 -3.13823 -3.10464 0.01599 -3.11873 0.05575 0.01005 -3.09865 -3.10829 0.07129 0.00925 -3.09436 3.10162 -0.03692 -0.01532 3.12932 3.09135 -0.03297 -0.02997 3.12890 3.12935 -0.02339 -0.04324 3.08720 0.00216 -3.12660 3.10618 -0.02259 0.00985 -3.13197 -3.13476 0.00660 3.13988 -0.00071 0.00939 -3.13121 0.01678 -3.12587 3.13980 -0.00285 3.14083 -0.00802 -0.01355 3.12078 3.13641 0.00209 -0.00496 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.002113 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.515129e-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 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 6 10 5 6 7 8 9 11 10 16 12 17 13 18 14 14 19 15 20 15 21 22 1.8188 1.2721 1.2764 1.4836 1.5142 1.381 1.4255 1.425 1.4888 1.4772 1.0959 1.4078 1.0953 1.4098 1.0915 1.4884 1.3646 1.0956 1.4098 1.0935 1.4083 1.0935 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 8 2 2 4 4 4 10 5 5 12 5 5 13 3 3 7 6 6 14 8 8 15 9 9 15 10 10 11 1 1 12 4 4 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 6 7 7 8 9 9 4 11 11 10 16 16 12 17 17 13 18 18 7 14 14 14 19 19 15 20 20 15 21 21 11 22 22 12 13 13 120.3131 121.715 117.968 119.7242 122.0391 118.222 122.4486 119.265 118.2758 123.4977 121.395 115.0825 121.4187 119.8218 118.7243 120.9531 119.9365 119.1102 121.304 120.9273 117.7655 122.1329 115.1792 122.6799 118.6537 120.7986 120.5434 119.0722 120.4815 120.4462 120.3329 116.753 122.9141 119.0803 119.2441 121.6742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 2 2 4 4 4 4 16 16 5 5 17 17 5 5 18 18 3 3 7 7 6 6 19 19 8 8 20 20 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 2 11 2 11 10 16 10 16 12 17 12 17 13 18 13 18 14 19 14 19 3 14 3 14 15 20 15 20 15 21 15 21 11 22 11 22 10 22 10 22 1 13 1 13 1 12 1 -147.3591 34.0604 31.9067 -146.6738 1.422 -179.7723 -177.8709 0.9348 -178.7082 3.1938 0.5742 -177.5238 -178.0926 4.092 0.5418 -177.2736 177.7101 -2.1118 -0.8909 179.2872 177.1018 -1.9005 -1.743 179.2548 179.2873 -1.3499 -2.5053 176.8575 0.1212 -179.1402 177.96 -1.3014 0.5696 -179.4482 -179.6071 0.3752 179.9065 -0.0321 0.5413 -179.3974 0.976 -179.0893 179.9032 -0.1621 179.9622 -0.4651 -0.7744 178.7983 179.696 0.124 -0.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58019999999993 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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 0.74381 1.22405 0.97435 1.00997 1.08800 0.92455 1.78317 1.80229 1.80349 0.22824 0.22749 0.22693 0.68187 0.91625 0.93670 0.51906 0.95726 0.95133 1.13247 0.85917 0.97785 0.84405 1.28097 1.12537 0.99147 0.36342 0.27957 0.28501 1.13248 0.85916 0.97925 0.83863 1.28297 1.17358 0.93635 0.35515 0.27039 0.32493 1.17438 0.81371 0.75824 0.46142 0.93009 0.89456 0.77593 -0.10486 -0.15509 0.19037 1.17429 0.81388 0.75283 0.42191 0.90230 0.82123 0.90744 -0.14074 0.18369 -0.20897 1.17453 0.81371 0.79116 0.38085 0.91361 0.84304 0.75362 0.07657 0.14037 0.12103 1.17438 0.81386 0.75313 0.59403 0.90824 0.93624 0.77566 0.15221 0.17111 0.22091 1.17437 0.81398 0.75456 0.54478 0.93016 0.77786 0.91535 0.08685 0.22755 0.15628 1.17438 0.81396 0.75623 0.55325 0.92710 0.77058 0.92106 0.04455 0.19925 0.17822 1.17452 0.81388 0.79411 0.33079 0.92239 0.88817 0.70814 0.05383 0.03420 0.16095 1.17443 0.81394 0.76218 0.53370 0.89773 0.95028 0.76053 0.03064 0.11651 0.19786 1.17435 0.81406 0.75197 0.51227 0.92597 0.79817 0.90948 0.01768 0.20920 0.10106 1.17435 0.81404 0.75246 0.51484 0.93302 0.79455 0.90511 0.04613 0.20500 0.08302 1.17445 0.81394 0.76373 0.54849 0.95317 0.90252 0.74635 0.15623 0.01623 0.19961 1.17439 0.81396 0.75718 0.60822 0.79621 0.84779 0.94931 -0.06165 0.21839 0.04704 0.51040 0.20492 0.51697 0.22661 0.51038 0.21459 0.50959 0.22501 0.51326 0.22779 0.51289 0.22696 0.51004 0.22329 0.3271 -0.8113 -0.7585 1.1578 -97.7819 -100.1491 -88.2551 -10.9713 0.8517 0.6684 -2.3866 -4.7537 7.1403 -10.9713 0.8517 0.6684 139.2701 -15.1350 -10.0039 21.0844 -57.1024 8.2566 19.9298 3.4494 -7.9509 14.7253 -5124.3104 -657.2022 -386.1121 -180.9077 15.2583 -46.1773 169.0841 -5.5663 132.1030 -1007.8277 -869.1072 -182.6418 48.1030 15.6235 9.5454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823692 0.000000 9.217124 5.455310 0.000000 6.128706 2.445023 3.667729 0.000000 4.645892 2.952976 4.904391 1.483581 0.000000 7.045554 1.272119 4.184717 1.514205 2.600289 0.000000 6.927183 3.653435 2.402243 1.380979 2.502438 2.482191 0.000000 4.098176 4.260810 5.218318 2.516005 1.425506 3.833591 2.991418 0.000000 4.103588 2.902707 6.112831 2.544522 1.424977 3.094242 3.742290 2.446181 0.000000 8.396214 4.179113 1.276392 2.518160 3.882849 2.908343 1.477236 4.440322 5.018063 0.000000 8.497322 2.384635 3.632394 2.577822 3.940626 1.488795 2.868654 5.046117 4.548592 2.475670 0.000000 2.790769 5.214741 6.571106 3.818165 2.471117 5.024278 4.371008 1.407842 2.833795 5.832851 6.339547 0.000000 2.791824 4.172801 7.304283 3.835152 2.466680 4.482058 4.916308 2.824638 1.409773 6.285100 5.949003 2.460888 0.000000 9.066270 3.629640 2.407724 2.937567 4.420798 2.497994 2.538890 5.286259 5.304965 1.488362 1.364638 6.668053 6.682688 0.000000 1.818848 5.158209 7.481227 4.309956 2.827044 5.264217 5.148633 2.423440 2.429041 6.607335 6.698867 1.409811 1.408307 7.247518 0.000000 6.662262 4.590531 2.607245 2.164471 2.751907 3.499958 1.095914 2.752441 4.058363 2.180791 3.960431 4.028649 5.014514 3.503472 4.982995 0.000000 4.950185 4.767368 4.647662 2.727977 2.187366 4.116184 2.731416 1.095267 3.442941 4.061315 5.098032 2.159571 3.919377 5.088399 3.411967 2.280174 0.000000 4.954200 2.346010 6.290652 2.774572 2.185008 2.806747 4.052212 3.440606 1.091488 5.117409 4.189269 3.925218 2.162401 5.124674 3.415114 4.577100 4.353990 0.000000 9.195530 2.579751 4.560968 3.542099 4.787118 2.192001 3.961344 5.967215 5.183449 3.493217 1.095627 7.200999 6.563162 2.162687 7.435378 5.054377 6.088545 4.648581 0.000000 2.922304 6.221913 7.062249 4.695467 3.463524 5.967268 5.045849 2.180451 3.927184 6.468838 7.215258 1.093531 3.449300 7.426278 2.179520 4.532505 2.494318 5.018541 8.113150 0.000000 2.922886 4.634885 8.235034 4.720376 3.458384 5.150871 5.864509 3.918106 2.178798 7.177349 6.603898 3.448905 1.093497 7.450181 2.177102 6.021572 5.012788 2.495492 7.096560 4.348276 0.000000 10.159122 4.544778 2.640114 4.030965 5.514488 3.510940 3.514335 6.342786 6.386342 2.209881 2.165028 7.734460 7.770409 1.095588 8.340592 4.376898 6.072413 6.154901 2.551541 8.460285 8.518931 0.000000 1.4168313 0.2402984 0.2091366 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5247 LenP2D= 17898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1070.80263483189 -1070.77903014130 0.023604690594 -1070.98385182391 -0.204821682609 -1071.01351761432 -0.029665790410 -1071.05686307832 -0.043345464001 -1071.05933175814 -0.002468679820 -1071.05976203595 -0.000430277812 -1071.05984553226 -0.000083496311 -1071.05986814665 -0.000022614391 -1071.05990341151 -0.000035264864 -1071.05990307303 0.000000338479 -1071.05990359571 -0.000000522680 -1071.05990367772 -0.000000082005 -1071.05990369970 -0.000000021981 -1071.05990370140 -0.000000001698 -1071.05990370155 -0.000000000151 -1071.05990370161 -0.000000000064 -1071.05990370163 -0.000000000018 -1071.05990370 18 1.067794290062e+03 -4.421931502387e+03 1.330965667737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28707349e-01 -3.19170970e-01 -2.98415012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045288464 0.001440164 -0.001536857 -0.039204499 -0.060701160 0.044613002 0.049686589 0.071586036 -0.017873887 -0.018021187 -0.020231835 0.008839354 0.010984990 0.000210743 0.000807311 0.044401239 0.056769386 -0.042577515 0.020761175 0.022134463 -0.012046714 0.001796602 0.004536802 -0.005148012 0.001497933 -0.006192387 0.011351985 -0.049266282 -0.069465175 0.015300531 -0.016060143 -0.025050646 0.009261260 0.000085795 0.003510688 -0.007488521 -0.000209646 -0.002883068 0.006869468 0.018002933 0.023006866 -0.011034655 0.021183362 -0.000697004 0.000585054 -0.001947816 0.001555220 0.001412499 0.002062013 0.000353083 -0.002493516 -0.001769672 0.001827225 -0.001493652 0.001859504 -0.001144473 0.001962207 -0.001780903 0.000491038 -0.001837116 -0.001682859 -0.000203191 0.001418452 0.002909335 -0.000852775 0.001109320 0.071586036 0.023507439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.08080596200 -1071.08084346317 -0.000037501165 -1071.08083238016 0.000011083013 -1071.08084505627 -0.000012676118 -1071.08084513341 -0.000000077137 -1071.08084546257 -0.000000329158 -1071.08084547286 -0.000000010290 -1071.08084547323 -0.000000000370 -1071.08084547329 -0.000000000061 -1071.08084547330 -0.000000000012 -1071.08084547 10 1.066827080821e+03 -4.388660533179e+03 1.314877477715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -100.717242 -18.791850 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H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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 0.74384 1.22401 0.97467 1.01028 1.08983 0.92761 1.78186 1.80240 1.80318 0.22885 0.22768 0.22731 0.65833 0.91509 0.92853 0.55843 0.96900 0.96747 1.13258 0.85908 0.98129 0.87374 1.29982 1.08421 0.96362 0.39244 0.27383 0.32572 1.13260 0.85907 0.98307 0.87103 1.28177 1.09515 0.96300 0.38807 0.29995 0.32686 1.17443 0.81374 0.75712 0.49488 0.91977 0.87670 0.77745 -0.10564 -0.16246 0.17307 1.17434 0.81391 0.75259 0.44308 0.89499 0.82654 0.88669 -0.14377 0.14106 -0.16675 1.17460 0.81374 0.78914 0.40891 0.91815 0.83633 0.72195 0.05963 0.09589 0.15868 1.17440 0.81388 0.75312 0.60649 0.90591 0.91508 0.78366 0.14315 0.17310 0.21551 1.17439 0.81400 0.75386 0.56383 0.92228 0.78813 0.89750 0.08235 0.21655 0.16111 1.17441 0.81398 0.75743 0.56329 0.91794 0.78678 0.89720 0.05208 0.19465 0.17774 1.17458 0.81390 0.79184 0.35300 0.91532 0.83848 0.73645 0.02639 0.04720 0.14509 1.17446 0.81397 0.76197 0.55039 0.89861 0.91303 0.78054 0.03669 0.12867 0.19915 1.17437 0.81408 0.75280 0.52865 0.91805 0.80956 0.89175 0.01791 0.20081 0.10867 1.17438 0.81407 0.75339 0.52768 0.92384 0.80545 0.88969 0.03876 0.18455 0.10655 1.17448 0.81397 0.76433 0.56086 0.95923 0.86702 0.75780 0.15579 0.05043 0.17298 1.17453 0.81396 0.75391 0.64892 0.75477 0.84819 0.92258 -0.04287 0.18595 0.04864 0.50949 0.21359 0.51490 0.23505 0.51116 0.21427 0.50769 0.22624 0.51078 0.22890 0.51063 0.22867 0.50781 0.22275 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 Cl O O C C C C C C C C C C C C H H H H H H H -0.038376 -0.186321 -0.200567 0.280946 0.377324 0.022966 -0.484311 -0.374011 -0.335494 0.157755 -0.257477 -0.216655 -0.218361 -0.276901 -0.108580 0.276912 0.250050 0.274571 0.266066 0.260326 0.260699 0.269441 0.00000 1.43643827e-01 -1.50047734e-01 1.51971251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3651 -0.3814 0.3863 0.6542 -98.2021 -101.5495 -89.4537 -10.2089 5.3878 0.2395 -1.8004 -5.1477 6.9481 -10.2089 5.3878 0.2395 158.2424 -4.4846 0.7750 20.0433 -56.6511 28.4893 17.7601 -2.8964 -1.7398 20.7895 -5328.3437 -704.7407 -404.6700 -118.6552 144.2437 23.0158 207.4802 50.2462 165.2909 -1037.8162 -928.8397 -185.2631 64.6855 49.8480 6.2910 0 -1071.0808455 7.799E-9 2.677E-5 -1.3385331,-3.8271764,5.1657095,-7.5900521,4.0056724,0.1780296 C01 [X(C12H7Cl1O2)] 0.1436438 -0.1500477 0.1519713 @ -0.000000655 0.000001668 0.000004515 -0.000051512 -0.000058141 0.000030798 0.000033714 0.000057314 -0.000024805 -0.000039194 0.000013640 0.000007841 0.000029970 -0.000016243 -0.000026994 0.000064843 0.000068878 -0.000015799 0.000024151 0.000007076 0.000005923 0.000001666 -0.000001810 0.000008309 0.000008552 0.000007046 0.000004666 -0.000047369 -0.000092885 0.000025205 -0.000042759 -0.000027845 -0.000000334 0.000022355 -0.000008194 0.000009603 0.000028498 0.000001102 -0.000010143 0.000014740 0.000056116 -0.000024541 -0.000031729 -0.000005279 0.000001117 -0.000014783 -0.000007187 -0.000011407 0.000008018 0.000008488 0.000003408 -0.000003426 -0.000001044 0.000005788 0.000002339 0.000003234 -0.000005818 -0.000000807 -0.000000487 0.000000286 -0.000000885 0.000000815 0.000006251 -0.000005728 -0.000006262 0.000006131 211.58019999999993 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244141 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29996.inp" -scrdir="/scratch/" chk=000244141-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 0.000034 0.008291 0.002176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.943064e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.8750977724 172 400 172 56 56 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 22 22 22 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 0 211.58019999999993 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823692 0.000000 9.217124 5.455310 0.000000 6.128706 2.445022 3.667730 0.000000 4.645892 2.952976 4.904392 1.483582 0.000000 7.045555 1.272119 4.184717 1.514205 2.600289 0.000000 6.927183 3.653435 2.402243 1.380980 2.502439 2.482191 0.000000 4.098176 4.260810 5.218318 2.516004 1.425506 3.833591 2.991418 0.000000 4.103589 2.902707 6.112831 2.544522 1.424977 3.094242 3.742290 2.446181 0.000000 8.396215 4.179114 1.276392 2.518161 3.882850 2.908343 1.477237 4.440323 5.018063 0.000000 8.497322 2.384636 3.632395 2.577822 3.940626 1.488795 2.868655 5.046118 4.548593 2.475670 0.000000 2.790769 5.214740 6.571106 3.818164 2.471116 5.024277 4.371008 1.407841 2.833795 5.832851 6.339547 0.000000 2.791824 4.172800 7.304283 3.835151 2.466679 4.482057 4.916308 2.824637 1.409772 6.285100 5.949003 2.460888 0.000000 9.066271 3.629640 2.407725 2.937567 4.420799 2.497994 2.538891 5.286259 5.304965 1.488363 1.364638 6.668053 6.682688 0.000000 1.818849 5.158208 7.481227 4.309956 2.827043 5.264217 5.148632 2.423440 2.429041 6.607336 6.698868 1.409811 1.408307 7.247518 0.000000 6.662262 4.590530 2.607246 2.164471 2.751908 3.499958 1.095913 2.752440 4.058363 2.180791 3.960431 4.028649 5.014514 3.503472 4.982995 0.000000 4.950185 4.767368 4.647663 2.727977 2.187367 4.116184 2.731416 1.095267 3.442941 4.061316 5.098033 2.159571 3.919377 5.088400 3.411967 2.280174 0.000000 4.954200 2.346010 6.290652 2.774572 2.185008 2.806746 4.052212 3.440606 1.091487 5.117410 4.189269 3.925218 2.162401 5.124674 3.415114 4.577099 4.353990 0.000000 9.195531 2.579752 4.560968 3.542099 4.787119 2.192002 3.961344 5.967216 5.183449 3.493217 1.095627 7.200999 6.563162 2.162687 7.435378 5.054377 6.088545 4.648581 0.000000 2.922304 6.221913 7.062249 4.695466 3.463523 5.967267 5.045848 2.180450 3.927183 6.468838 7.215258 1.093531 3.449300 7.426278 2.179520 4.532505 2.494317 5.018540 8.113149 0.000000 2.922886 4.634885 8.235034 4.720375 3.458383 5.150870 5.864508 3.918106 2.178798 7.177349 6.603898 3.448905 1.093497 7.450181 2.177101 6.021572 5.012788 2.495492 7.096560 4.348276 0.000000 10.159122 4.544777 2.640114 4.030965 5.514488 3.510940 3.514336 6.342786 6.386342 2.209882 2.165027 7.734459 7.770408 1.095587 8.340592 4.376898 6.072414 6.154900 2.551540 8.460284 8.518930 0.000000 C12H7ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:8,9,12,13,14,11,7,5,15,10,4,6,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22ClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s3s7;s6;s8;s9;s10s11;s1s12s13;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4168312 0.2402984 0.2091366 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= 5886 NPrTT= 30225 LenC2= 5247 LenP2D= 17898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1070.83381540833 -1070.75367799454 0.080137413787 -1070.99448183049 -0.240803835955 -1071.01701947280 -0.022537642305 -1071.05468382048 -0.037664347680 -1071.07633560917 -0.021651788691 -1071.08038129162 -0.004045682449 -1071.08069855653 -0.000317264906 -1071.08075031710 -0.000051760570 -1071.08075197682 -0.000001659729 -1071.08084772199 -0.000095745160 -1071.08084773638 -0.000000014390 -1071.08084777584 -0.000000039468 -1071.08084792537 -0.000000149525 -1071.08084794197 -0.000000016605 -1071.08084794786 -0.000000005891 -1071.08084794819 -0.000000000327 -1071.08084794821 -0.000000000017 -1071.08084794824 -0.000000000032 -1071.08084795 19 1.066827152789e+03 -4.388660756253e+03 1.314877657744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280408. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.41D-15 1.45D-09 XBig12= 1.35D+03 2.59D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.41D-15 1.45D-09 XBig12= 2.86D+02 3.51D+00. 66 vectors produced by pass 2 Test12= 9.41D-15 1.45D-09 XBig12= 2.20D+00 2.00D-01. 66 vectors produced by pass 3 Test12= 9.41D-15 1.45D-09 XBig12= 3.53D-03 7.14D-03. 59 vectors produced by pass 4 Test12= 9.41D-15 1.45D-09 XBig12= 6.29D-07 7.11D-05. 14 vectors produced by pass 5 Test12= 9.41D-15 1.45D-09 XBig12= 1.03D-10 7.99D-07. 2 vectors produced by pass 6 Test12= 9.41D-15 1.45D-09 XBig12= 1.93D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.26D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.103 -23.623 147.924 -3.288 -4.721 62.228 590.678 -186.595 459.339 -25.837 5.014 103.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010S 2018-01-19T18:27:39.000+01:00 -100.71723 -18.79185 -18.78355 -10.02448 -10.01449 -9.98668 -9.96763 -9.95416 -9.95340 -9.94969 -9.94670 -9.93937 -9.93877 -9.93651 -9.93486 -9.19623 -7.02197 -7.00842 -7.00779 -0.98233 -0.97012 -0.82931 -0.80335 -0.77913 -0.73910 -0.70878 -0.68591 -0.65283 -0.59880 -0.58492 -0.56342 -0.54254 -0.48609 -0.47540 -0.45651 -0.44273 -0.43706 -0.42604 -0.41291 -0.41024 -0.40079 -0.38695 -0.37525 -0.37416 -0.36774 -0.36148 -0.34642 -0.33786 -0.31555 -0.28270 -0.28137 -0.27974 -0.25744 -0.23592 -0.23281 -0.22783 -0.17448 -0.09339 -0.06601 -0.05606 -0.03635 -0.02610 0.05183 0.07906 0.08236 0.08949 0.11016 0.12326 0.12892 0.13305 0.13759 0.15052 0.15421 0.16124 0.17723 0.19093 0.19892 0.21914 0.22691 0.23646 0.25720 0.26393 0.28161 0.28345 0.28763 0.29356 0.30145 0.31385 0.32122 0.33071 0.33465 0.33752 0.34325 0.34958 0.35423 0.36165 0.36983 0.37938 0.38582 0.38777 0.39162 0.40279 0.41070 0.43039 0.43678 0.44985 0.45984 0.46448 0.47431 0.48904 0.49800 0.51044 0.52261 0.54566 0.55790 0.58354 0.59847 0.61291 0.64120 0.64966 0.66930 0.68594 0.70396 0.71808 0.73253 0.74895 0.75439 0.76702 0.78758 0.80916 0.84269 0.87146 0.88044 0.89632 0.92707 0.93971 0.95932 0.96499 0.98643 1.01884 1.02836 1.05921 1.08847 1.12689 1.16435 1.19157 1.21962 1.26999 1.32155 1.37468 1.43994 1.62094 1.70653 5.86110 5.89291 5.89597 8.79321 22.21229 22.38988 22.48783 22.50288 22.54058 22.54494 22.57455 22.62888 22.67042 22.67233 22.71169 22.75335 41.50454 41.53862 217.69507 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 Cl O O C C C C C C C C C C C C H H H H H H H -0.038393 -0.186318 -0.200563 0.280899 0.377373 0.022929 -0.484201 -0.374059 -0.335541 0.157731 -0.257497 -0.216663 -0.218321 -0.276893 -0.108574 0.276908 0.250060 0.274589 0.266076 0.260325 0.260686 0.269446 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 Cl O O C C C C C C C C C C C C -0.038393 -0.186318 -0.200563 0.280899 0.377373 0.022929 -0.207293 -0.124000 -0.060952 0.157731 0.008580 0.043663 0.042365 -0.007447 -0.108574 0.00000 1.43849440e-01 2.09978016e-01 -3.85484681e-02 2.73102870e+02 -2.36226198e+01 1.47923660e+02 -3.28761953e+00 -4.72121833e+00 6.22277185e+01 -8.1053 -2.2384 -0.0014 0.0008 0.0013 2.7118 50.9188 58.0732 69.9457 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 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