Gaussian 09 GINC-KIMIK2070 CBGUSER 000233979 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 189.55479999999994 0 1 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8497.inp" -scrdir="/scratch/" chk=000233979.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233979 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 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 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 8 23 7 5 7 16 8 14 15 7 9 10 17 18 11 19 12 20 13 21 13 22 1.7248 1.4337 0.978 1.2206 1.4783 1.3951 1.0175 1.5361 1.1132 1.1199 1.499 1.4028 1.4014 1.1039 1.1083 1.3969 1.0932 1.3974 1.0912 1.3973 1.0903 1.3974 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 4 8 8 14 7 7 9 3 3 4 2 2 2 5 5 17 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 7 16 16 8 14 15 14 15 15 9 10 10 4 6 6 5 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 110.6696 120.6883 115.5762 122.438 110.6065 108.7422 109.6362 110.8037 110.3677 106.5876 118.2441 121.1542 120.5696 121.177 123.8491 114.9032 110.6461 109.8644 102.6464 111.6033 112.3338 109.3835 119.9704 119.7756 120.2516 119.9267 120.4594 119.6102 118.6213 120.6792 120.6984 118.6753 120.6747 120.6497 118.9093 118.8619 122.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 9 9 10 10 7 7 10 10 7 7 9 9 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 22 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 17 18 8 14 15 8 14 15 3 6 3 6 2 17 18 2 17 18 2 17 18 3 4 3 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 11 -67.7082 55.9661 172.244 -117.6903 120.4211 4.2442 49.6111 -72.2775 171.5457 -7.6538 175.2905 -174.0658 8.8785 -60.8213 176.5116 53.2408 59.8474 -62.8198 173.9095 177.675 55.0078 -68.2629 -49.7716 127.1952 128.1769 -54.8563 179.0175 -0.4302 1.0565 -178.3912 -178.7118 0.5887 -0.8108 178.4897 -0.5483 179.8246 178.8968 -0.7304 0.0677 179.8817 -179.2388 0.5752 179.942 -0.1998 -0.431 179.4272 -179.7007 0.4411 0.4853 -179.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 5253 NPrTT= 26408 LenC2= 4700 LenP2D= 15846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.52D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00277 0.00508 0.01074 0.01177 0.01692 0.01810 0.02071 0.02086 0.02104 0.02116 0.02125 0.02127 0.02135 0.02183 0.04365 0.04836 0.05301 0.05645 0.05957 0.09016 0.11846 0.12313 0.13904 0.15215 0.15625 0.15922 0.16004 0.16017 0.16672 0.21180 0.21695 0.21997 0.22160 0.22239 0.23699 0.24682 0.24995 0.26158 0.26250 0.29107 0.30629 0.31798 0.32253 0.32826 0.33008 0.33336 0.34453 0.34739 0.34788 0.34832 0.35394 0.40801 0.41809 0.42047 0.44795 0.45540 0.46010 0.46158 0.46384 0.49344 0.51901 0.89141 RFO step: Lambda=-1.08920671D-07. 1 2 3 0.00122820 0.00000128 0.00000000 0.00000240 0.00000231 0.00000231 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 3.44427 2.79697 1.87240 2.40804 2.76991 2.61260 1.93242 2.90303 2.10040 2.08720 2.85172 2.67983 2.68287 2.09427 2.08167 2.66368 2.06844 2.66814 2.07146 2.66310 2.06666 2.66174 2.06655 1.90597 2.13381 2.01892 2.12829 1.90816 1.93205 1.88767 1.92215 1.94544 1.86803 2.04455 2.16080 2.07762 2.12534 2.12093 2.03689 1.93406 1.94190 1.82036 1.92913 1.92968 1.90595 2.11135 2.06093 2.11087 2.10695 2.11570 2.05999 2.06997 2.11073 2.10249 2.07206 2.10899 2.10210 2.07950 2.07540 2.12825 -1.29629 0.85750 2.91013 -2.56846 1.59423 -0.44712 0.64264 -1.47786 2.76397 -0.03611 3.11229 3.03166 -0.10312 -0.92975 -3.09087 1.07980 1.19672 -0.96441 -3.07692 -3.01579 1.10627 -1.00624 -0.27736 2.85744 2.84174 -0.30665 3.13827 0.00496 0.01806 -3.11526 -3.13265 -0.02697 -0.01396 3.09173 -0.00760 3.13586 3.12548 -0.01424 -0.00040 3.13188 -3.10721 0.02508 -3.14031 -0.00734 -0.00058 3.13238 -3.13890 0.01130 0.01196 -3.12102 -0.00005 -0.00001 -0.00003 -0.00014 0.00001 0.00007 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00004 0.00004 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00013 -0.00010 -0.00017 0.00010 0.00019 -0.00002 -0.00011 0.00008 -0.00002 -0.00009 0.00009 -0.00013 0.00001 -0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00012 0.00002 -0.00007 0.00005 0.00028 -0.00012 -0.00010 -0.00035 0.00035 -0.00007 -0.00017 0.00011 0.00007 0.00014 0.00015 -0.00029 -0.00008 0.00011 -0.00010 0.00008 -0.00005 0.00004 -0.00002 -0.00019 0.00021 -0.00004 -0.00009 0.00013 -0.00005 0.00002 0.00003 0.00002 0.00004 -0.00006 0.00004 -0.00006 0.00002 -0.00021 -0.00009 -0.00005 0.00242 0.00275 0.00296 0.00175 0.00207 0.00228 0.00001 0.00038 0.00073 0.00110 -0.00064 -0.00078 -0.00084 -0.00083 -0.00096 -0.00103 -0.00092 -0.00105 -0.00112 -0.00084 -0.00121 -0.00018 -0.00055 0.00038 0.00054 -0.00025 -0.00009 -0.00053 -0.00061 0.00013 0.00006 0.00025 0.00022 0.00008 0.00005 -0.00002 0.00015 0.00006 0.00023 -0.00032 -0.00013 -0.00030 -0.00010 0.00021 0.00001 0.00004 -0.00016 -0.00001 0.00003 0.00003 -0.00007 -0.00006 0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00013 -0.00004 0.00002 -0.00003 -0.00012 0.00002 0.00002 0.00006 0.00009 -0.00007 -0.00001 -0.00001 0.00003 0.00003 0.00009 -0.00012 -0.00002 -0.00003 0.00015 -0.00010 0.00008 -0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00006 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00047 0.00029 0.00029 -0.00054 -0.00056 -0.00049 0.00034 0.00033 0.00039 0.00055 0.00036 -0.00039 -0.00058 0.00002 0.00015 0.00024 0.00001 0.00014 0.00023 0.00002 0.00015 0.00024 0.00011 0.00031 0.00000 0.00019 0.00012 -0.00004 0.00023 0.00007 -0.00008 -0.00001 -0.00019 -0.00013 -0.00010 0.00001 0.00006 0.00018 0.00003 0.00002 -0.00002 -0.00004 0.00012 -0.00006 0.00001 -0.00018 -0.00009 0.00009 -0.00007 0.00011 -0.00024 -0.00010 -0.00007 -0.00024 0.00004 0.00023 0.00001 -0.00016 0.00010 -0.00003 -0.00008 0.00014 -0.00014 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00002 0.00025 -0.00001 -0.00004 0.00004 0.00016 -0.00009 -0.00009 -0.00029 0.00045 -0.00014 -0.00018 0.00010 0.00009 0.00017 0.00023 -0.00041 -0.00010 0.00007 0.00005 -0.00003 0.00003 -0.00003 -0.00004 -0.00025 0.00029 -0.00006 -0.00015 0.00021 -0.00004 0.00003 0.00002 0.00003 0.00006 -0.00008 0.00005 -0.00007 0.00003 0.00026 0.00020 0.00024 0.00188 0.00219 0.00247 0.00209 0.00240 0.00267 0.00056 0.00074 0.00034 0.00052 -0.00062 -0.00063 -0.00060 -0.00082 -0.00082 -0.00079 -0.00090 -0.00090 -0.00087 -0.00073 -0.00090 -0.00018 -0.00035 0.00049 0.00050 -0.00002 -0.00002 -0.00061 -0.00062 -0.00006 -0.00007 0.00014 0.00023 0.00014 0.00023 0.00002 0.00017 0.00004 0.00019 -0.00020 -0.00019 -0.00029 -0.00028 0.00012 0.00011 -0.00003 -0.00005 3.44403 2.79687 1.87233 2.40780 2.76994 2.61282 1.93244 2.90286 2.10050 2.08717 2.85164 2.67998 2.68272 2.09428 2.08169 2.66367 2.06845 2.66816 2.07146 2.66313 2.06664 2.66180 2.06653 1.90622 2.13380 2.01887 2.12833 1.90832 1.93195 1.88758 1.92186 1.94589 1.86789 2.04438 2.16089 2.07771 2.12552 2.12116 2.03649 1.93396 1.94197 1.82042 1.92910 1.92972 1.90592 2.11132 2.06068 2.11115 2.10689 2.11556 2.06020 2.06993 2.11075 2.10250 2.07209 2.10905 2.10201 2.07955 2.07532 2.12828 -1.29603 0.85771 2.91037 -2.56658 1.59643 -0.44465 0.64472 -1.47546 2.76665 -0.03555 3.11303 3.03200 -0.10261 -0.93037 -3.09150 1.07920 1.19590 -0.96523 -3.07771 -3.01669 1.10537 -1.00712 -0.27809 2.85654 2.84156 -0.30700 3.13877 0.00546 0.01804 -3.11528 -3.13326 -0.02760 -0.01401 3.09165 -0.00746 3.13610 3.12561 -0.01402 -0.00039 3.13205 -3.10717 0.02527 -3.14051 -0.00753 -0.00087 3.13211 -3.13878 0.01141 0.01193 -3.12107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.005852 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551527e-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 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 8 23 7 5 7 16 8 14 15 7 9 10 17 18 11 19 12 20 13 21 13 22 1.8226 1.4801 0.9908 1.2743 1.4658 1.3825 1.0226 1.5362 1.1115 1.1045 1.5091 1.4181 1.4197 1.1082 1.1016 1.4096 1.0946 1.4119 1.0962 1.4093 1.0936 1.4085 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 4 4 4 8 8 14 7 7 9 3 3 4 2 2 2 5 5 17 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 7 16 16 8 14 15 14 15 15 9 10 10 4 6 6 5 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 109.2041 122.2582 115.6754 121.942 109.3298 110.6981 108.1553 110.1311 111.4656 107.0301 117.1443 123.8045 119.0389 121.7733 121.5202 116.7053 110.8135 111.2626 104.2992 110.5309 110.5628 109.2028 120.9717 118.0827 120.9439 120.7195 121.2209 118.0288 118.6006 120.9357 120.4636 118.7202 120.8364 120.4412 119.1468 118.9115 121.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 9 9 10 10 7 7 10 10 7 7 9 9 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 17 18 8 14 15 8 14 15 3 6 3 6 2 17 18 2 17 18 2 17 18 3 4 3 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 -74.2717 49.1313 166.7383 -147.1619 91.3428 -25.6181 36.8203 -84.675 158.3641 -2.069 178.3212 173.7011 -5.9086 -53.2706 -177.0938 61.868 68.5669 -55.2564 -176.2945 -172.7921 63.3846 -57.6536 -15.8917 163.7191 162.8195 -17.5697 179.8099 0.2841 1.0348 -178.491 -179.4879 -1.5454 -0.7997 177.1428 -0.4355 179.6718 179.0766 -0.816 -0.0232 179.4435 -178.0298 1.4368 -179.9264 -0.4208 -0.0332 179.4724 -179.8459 0.6474 0.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.55479999999994 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.759212 0.000000 6.726580 4.871682 0.000000 6.723075 2.910003 2.280208 0.000000 8.192025 2.443030 2.794963 1.478321 0.000000 4.491868 5.036203 2.403211 2.440218 3.826635 0.000000 5.990368 4.188948 1.220624 1.395100 2.497380 1.499038 0.000000 8.846094 1.433735 3.913515 2.478627 1.536129 4.701031 3.545160 0.000000 3.987200 6.301828 3.002997 3.547289 4.863140 1.402778 2.491010 5.938336 0.000000 3.987670 4.967423 3.521594 3.032631 4.427117 1.401383 2.526773 4.902803 2.435414 0.000000 2.693983 7.303841 4.350177 4.735491 6.132274 2.424254 3.781542 7.098207 1.396924 2.813428 0.000000 2.693447 6.185272 4.723803 4.362538 5.791872 2.422879 3.805084 6.254181 2.811994 1.397350 2.446962 0.000000 1.724835 7.228860 5.030645 5.036808 6.496374 2.767048 4.265575 7.206406 2.402851 2.404007 1.397261 1.397397 0.000000 8.699527 2.723844 3.519033 2.117082 1.113153 4.453984 3.213030 2.193953 5.325245 5.134362 6.584224 6.431735 7.034766 0.000000 8.544873 3.410163 2.342484 2.133642 1.119937 4.058578 2.572124 2.193508 4.959626 4.851618 6.310136 6.225429 6.821510 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 0.74381 1.22405 0.97430 1.01004 1.08709 0.92512 1.78504 1.80159 1.80240 0.22813 0.22707 0.22751 0.70507 0.91254 0.91732 0.56135 0.91305 0.96096 1.13230 0.85956 0.94386 0.89121 1.28194 1.12231 1.05718 0.48650 0.39018 0.26696 1.13243 0.85927 0.96952 0.84108 1.29000 1.06488 1.05975 0.42347 0.24568 0.34545 1.15920 0.83117 0.82722 0.70444 0.94845 1.02508 1.12945 0.11176 0.22612 0.39977 1.17431 0.81429 0.73174 0.62835 0.76637 0.93619 0.93493 0.04332 0.15070 0.20993 1.17431 0.81392 0.75635 0.41850 0.90921 0.90927 0.80885 -0.08659 -0.18282 0.15453 1.17446 0.81397 0.79123 0.24863 0.90942 0.84267 0.77139 0.09631 0.09145 0.14264 1.17441 0.81428 0.74839 0.58900 0.95096 0.76166 0.88032 0.20645 0.05664 0.14318 1.17438 0.81399 0.75537 0.55012 0.91323 0.93141 0.77515 0.04578 0.19697 0.21877 1.17436 0.81402 0.75310 0.54116 0.93178 0.90692 0.78916 0.15228 0.09693 0.22574 1.17435 0.81407 0.75382 0.50241 0.93875 0.89724 0.79514 0.10062 0.01772 0.20957 1.17435 0.81407 0.75326 0.50024 0.91181 0.92352 0.79587 -0.02951 0.16427 0.20124 1.17439 0.81398 0.75794 0.59354 0.80762 0.93738 0.84964 -0.05026 0.03698 0.21705 0.51122 0.26909 0.49738 0.24645 0.49238 0.18402 0.51693 0.28175 0.51219 0.25548 0.51292 0.22164 0.51612 0.22500 0.51324 0.22677 0.51349 0.22727 0.49425 0.16496 -2.5763 -1.4161 -2.2160 3.6815 -73.4188 -88.8268 -81.6620 3.0843 5.8140 -3.9792 7.8837 -7.5242 -0.3595 3.0843 5.8140 -3.9792 -186.2069 19.8082 6.5811 6.3367 27.6377 -26.2415 -43.2417 -1.4582 -6.7192 -12.4272 -4278.9611 -740.8937 -182.9703 97.1456 88.5670 36.1501 -20.1399 1.3004 12.0654 -912.4081 -734.7360 -138.7062 25.5099 17.5873 50.5482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.880338 0.000000 6.853229 5.034761 0.000000 6.924142 2.833227 2.321742 0.000000 8.380805 2.483239 2.840456 1.465772 0.000000 4.636667 5.024238 2.431406 2.462491 3.844119 0.000000 6.143772 4.209970 1.274281 1.382528 2.494609 1.509067 0.000000 9.108333 1.480093 4.219199 2.449311 1.536216 4.830761 3.697582 0.000000 4.103244 6.396200 2.846174 3.718012 4.979362 1.418106 2.498199 6.120566 0.000000 4.103635 4.857010 3.716482 2.943952 4.397583 1.419711 2.583950 5.006300 2.445636 0.000000 2.794636 7.402515 4.250235 4.907751 6.259898 2.460732 3.811811 7.290800 1.409557 2.832892 0.000000 2.790741 6.113107 4.880839 4.347670 5.805927 2.461108 3.869539 6.378260 2.829496 1.411919 2.463774 0.000000 1.822629 7.257690 5.068828 5.134043 6.581363 2.814043 4.321368 7.375991 2.423769 2.426681 1.409254 1.408532 0.000000 8.847802 2.815030 3.260145 2.129679 1.111483 4.365290 3.040864 2.184188 5.385145 4.989781 6.672626 6.357800 7.062775 0.000000 8.689591 3.446019 2.465031 2.092201 1.104497 4.071194 2.597498 2.195837 5.028764 4.846950 6.381537 6.239237 6.871195 1.781683 0.000000 6.667874 2.405089 3.244520 1.022595 2.119681 2.648037 2.110218 2.579782 4.016976 2.623942 5.006876 3.970072 4.962090 2.655247 2.970698 0.000000 10.194493 2.146754 4.908129 3.415544 2.186854 5.836225 4.591894 1.108240 7.069571 6.097245 8.293853 7.477500 8.446670 2.501181 2.569517 3.634521 0.000000 8.918556 2.051711 4.354266 2.726081 2.182240 4.806167 3.807430 1.101572 6.110530 4.866650 7.216513 6.190925 7.227171 3.101141 2.530263 2.832495 1.801315 0.000000 4.978720 6.801796 2.482511 3.994800 5.037024 2.161137 2.648851 6.337510 1.094572 3.427435 2.184402 3.923688 3.426601 5.350963 4.900523 4.515746 7.181729 6.393452 0.000000 4.946923 4.005134 4.081753 2.681480 4.027727 2.197836 2.845296 4.325740 3.449617 1.096167 3.928288 2.156310 3.410465 4.687537 4.623112 2.077937 5.433412 4.136868 4.344317 0.000000 2.924388 8.438118 4.907586 5.864850 7.157910 3.455122 4.681524 8.269099 2.183528 3.926469 1.093627 3.450891 2.178247 7.517032 7.195503 6.035636 9.240705 8.209744 2.534627 5.021702 0.000000 2.917727 6.361273 5.851388 5.025520 6.448000 3.455555 4.764328 6.809182 3.922936 2.184565 3.450743 1.093572 2.177313 7.021043 6.971215 4.474225 7.916450 6.565948 5.017097 2.487857 4.347886 0.000000 9.379866 0.990829 5.413651 3.290459 2.782150 5.519085 4.656655 2.034009 6.832970 5.430733 7.858463 6.668152 7.763056 2.711933 3.793198 2.901137 2.356349 2.877101 7.179619 4.650436 8.864670 6.935811 0.000000 1.6979388 0.2623129 0.2297232 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= 154 154 154 154 154 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 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= 5253 NPrTT= 26408 LenC2= 4680 LenP2D= 15730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.15255174318 -1013.09914026537 0.053411477804 -1013.30474787182 -0.205607606443 -1013.34814838290 -0.043400511084 -1013.41770879764 -0.069560414741 -1013.42044603560 -0.002737237961 -1013.42078195630 -0.000335920694 -1013.42090691507 -0.000124958774 -1013.42091307968 -0.000006164609 -1013.42096560233 -0.000052522650 -1013.42096549169 0.000000110642 -1013.42096572918 -0.000000237497 -1013.42096584097 -0.000000111782 -1013.42096585609 -0.000000015126 -1013.42096585748 -0.000000001388 -1013.42096585753 -0.000000000047 -1013.42096585753 -0.000000000001 -1013.42096585752 0.000000000004 -1013.42096586 18 1.010110332273e+03 -4.027624232871e+03 1.182989211548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01360376e+00 -5.57150760e-01 -8.71849379e-01 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.043854179 -0.014022933 -0.001718691 0.008673940 -0.025449281 -0.006491304 -0.012732662 0.062281789 0.029796557 -0.010870143 0.003077506 0.006447070 0.001069392 0.008787670 0.003794794 -0.011253866 0.003863089 -0.000345479 0.006559852 -0.053310247 -0.030492462 -0.000143232 0.007394521 0.009438704 -0.000136144 0.009026429 -0.001045524 -0.005215225 -0.006034467 0.000313210 0.001706961 0.007159665 -0.002699499 -0.000434454 -0.006808780 0.002936409 -0.021082434 0.005588596 0.001064399 -0.002101161 -0.002113244 0.002129064 0.006710056 -0.008376323 -0.003748532 0.004253274 -0.002934275 -0.002024183 -0.002994876 0.005657600 0.002267745 -0.001319362 0.008342649 -0.001573298 -0.000791166 0.000714444 0.000170967 -0.002232011 -0.001863231 0.001128420 0.002328125 0.000782333 -0.000917137 0.001538564 -0.002127841 0.000845957 -0.005387606 0.000364332 -0.009277187 0.062281789 0.013911108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.43562313552 -1013.43588769115 -0.000264555631 -1013.43588207617 0.000005614982 -1013.43589063380 -0.000008557633 -1013.43600914137 -0.000118507571 -1013.43600696310 0.000002178276 -1013.43600945967 -0.000002496579 -1013.43600947393 -0.000000014257 -1013.43600948303 -0.000000009099 -1013.43600948316 -0.000000000131 -1013.43600948319 -0.000000000029 -1013.43600948319 -0.000000000004 -1013.43600948 12 1.009477557346e+03 -4.003915772620e+03 1.171515812786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.709153 -18.783499 -18.732964 -14.030597 -10.005481 -9.978146 -9.965314 -9.945666 -9.933744 -9.933364 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 0.74383 1.22402 0.97461 1.01038 1.08856 0.92834 1.78374 1.80141 1.80235 0.22874 0.22738 0.22786 0.68195 0.90667 0.91260 0.59861 0.93205 0.97760 1.13237 0.85950 0.94700 0.90940 1.27694 1.09266 1.06091 0.49908 0.38702 0.28624 1.13252 0.85920 0.97120 0.86352 1.30273 1.03322 1.04026 0.46039 0.23433 0.39334 1.15914 0.83117 0.82316 0.71101 0.95207 0.99415 1.16940 0.10740 0.15737 0.47256 1.17429 0.81430 0.73450 0.60930 0.76896 0.93603 0.94258 0.03448 0.13054 0.20783 1.17436 0.81392 0.75445 0.46455 0.90204 0.91017 0.79148 -0.06807 -0.23555 0.20611 1.17452 0.81404 0.78983 0.23448 0.89699 0.85338 0.74328 0.08517 0.05820 0.17608 1.17443 0.81425 0.74390 0.61668 0.93718 0.73501 0.90702 0.18597 0.05076 0.18067 1.17441 0.81401 0.75653 0.56332 0.90939 0.95372 0.74070 0.02502 0.18710 0.21828 1.17439 0.81404 0.75188 0.55907 0.92564 0.91656 0.76786 0.12703 0.06555 0.23541 1.17438 0.81409 0.75366 0.52619 0.94074 0.90312 0.77424 0.09403 0.00768 0.22446 1.17438 0.81409 0.75318 0.52009 0.90271 0.93520 0.77981 -0.03379 0.15288 0.22515 1.17453 0.81398 0.75521 0.63033 0.76858 0.93436 0.82215 -0.03776 -0.00620 0.23844 0.51190 0.26657 0.50461 0.23766 0.48914 0.18535 0.51371 0.28117 0.51421 0.24876 0.50798 0.21002 0.51585 0.25762 0.51095 0.22946 0.51121 0.23071 0.48811 0.16709 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 N C C C C C C C C C H H H H H H H H H H -0.050708 -0.451121 -0.290717 -0.377432 -0.352812 0.286537 0.174022 -0.345872 -0.342484 -0.337421 -0.212584 -0.223695 -0.093626 0.221527 0.257731 0.325504 0.205113 0.237029 0.282003 0.226533 0.259594 0.258081 0.344797 0.00000 -1.29610145e+00 -7.86213011e-01 -4.82802812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2944 -1.9984 -1.2272 4.0438 -72.7403 -89.8387 -82.3137 5.0188 4.6031 0.9602 8.8906 -8.2078 -0.6828 5.0188 4.6031 0.9602 -213.4203 6.9448 14.3406 5.0727 27.9318 -21.1323 -48.0895 1.7576 -0.0871 -16.9031 -4467.6294 -824.1901 -128.7670 123.6050 64.3717 54.9898 32.4544 -23.7254 35.4233 -942.9711 -771.4921 -142.4612 55.3244 13.1547 43.7772 0 -1013.4360095 4.93E-9 4.743E-5 6.6099556,-6.1022811,-0.5076746,3.7313475,3.4222687,0.7138695 C01 [X(C9H10Cl1N1O2)] -1.2961015 -0.786213 -0.4828028 @ -0.000046487 0.000002902 -0.000000753 -0.000026267 0.000032474 -0.000030538 0.000027654 -0.000133807 0.000005793 0.000010921 -0.000075629 0.000023859 -0.000022281 -0.000032257 0.000082792 -0.000068428 -0.000127918 0.000055257 0.000039041 0.000264489 -0.000013999 0.000017678 -0.000001310 -0.000043340 0.000068587 0.000051493 -0.000024440 -0.000011760 0.000022442 -0.000014851 0.000001990 0.000000572 -0.000005654 -0.000007387 -0.000016456 0.000009538 0.000059370 -0.000004652 0.000000243 -0.000014525 0.000003386 -0.000020099 0.000009505 0.000017212 -0.000038679 -0.000009542 -0.000013665 -0.000018435 -0.000001012 0.000009622 0.000003330 -0.000000528 0.000003100 0.000001089 -0.000032122 -0.000004946 0.000005708 -0.000018810 0.000014156 -0.000000466 -0.000001827 -0.000005181 0.000016342 0.000003585 0.000005086 -0.000006954 0.000022644 -0.000011112 0.000014256 189.55479999999994 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000233979 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9171.inp" -scrdir="/scratch/" chk=000233979-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 000233979 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 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| 0.000262 0.000052 0.082960 0.031488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.336991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.4863900143 158 364 158 52 52 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 0 189.55479999999994 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.880339 0.000000 6.853229 5.034760 0.000000 6.924142 2.833227 2.321742 0.000000 8.380805 2.483239 2.840455 1.465772 0.000000 4.636667 5.024238 2.431406 2.462492 3.844120 0.000000 6.143772 4.209970 1.274281 1.382528 2.494608 1.509067 0.000000 9.108333 1.480093 4.219198 2.449311 1.536216 4.830762 3.697582 0.000000 4.103243 6.396200 2.846175 3.718012 4.979362 1.418106 2.498200 6.120567 0.000000 4.103635 4.857010 3.716482 2.943952 4.397583 1.419711 2.583950 5.006300 2.445635 0.000000 2.794636 7.402515 4.250235 4.907751 6.259899 2.460732 3.811811 7.290801 1.409557 2.832893 0.000000 2.790741 6.113108 4.880840 4.347671 5.805928 2.461108 3.869540 6.378260 2.829496 1.411919 2.463775 0.000000 1.822629 7.257690 5.068828 5.134042 6.581362 2.814042 4.321368 7.375990 2.423768 2.426681 1.409254 1.408532 0.000000 8.847802 2.815029 3.260144 2.129679 1.111483 4.365290 3.040864 2.184188 5.385145 4.989780 6.672626 6.357800 7.062775 0.000000 8.689591 3.446019 2.465031 2.092201 1.104497 4.071195 2.597498 2.195837 5.028764 4.846950 6.381537 6.239237 6.871194 1.781683 0.000000 6.667873 2.405089 3.244520 1.022596 2.119682 2.648037 2.110218 2.579782 4.016977 2.623942 5.006877 3.970072 4.962090 2.655248 2.970699 0.000000 10.194493 2.146754 4.908129 3.415544 2.186854 5.836225 4.591894 1.108240 7.069570 6.097244 8.293853 7.477500 8.446670 2.501181 2.569517 3.634521 0.000000 8.918556 2.051711 4.354265 2.726080 2.182240 4.806167 3.807430 1.101571 6.110530 4.866650 7.216514 6.190925 7.227171 3.101141 2.530263 2.832495 1.801314 0.000000 4.978720 6.801796 2.482511 3.994800 5.037023 2.161137 2.648851 6.337510 1.094572 3.427435 2.184402 3.923688 3.426600 5.350963 4.900523 4.515746 7.181729 6.393451 0.000000 4.946922 4.005135 4.081753 2.681479 4.027727 2.197835 2.845295 4.325740 3.449616 1.096166 3.928288 2.156309 3.410464 4.687537 4.623112 2.077937 5.433412 4.136868 4.344317 0.000000 2.924388 8.438119 4.907587 5.864850 7.157910 3.455122 4.681524 8.269099 2.183529 3.926469 1.093627 3.450891 2.178247 7.517032 7.195503 6.035636 9.240705 8.209744 2.534627 5.021702 0.000000 2.917727 6.361274 5.851389 5.025520 6.448001 3.455555 4.764328 6.809182 3.922936 2.184566 3.450744 1.093572 2.177314 7.021043 6.971215 4.474225 7.916450 6.565949 5.017097 2.487857 4.347886 0.000000 9.379866 0.990828 5.413650 3.290459 2.782150 5.519085 4.656655 2.034009 6.832970 5.430732 7.858463 6.668152 7.763056 2.711933 3.793198 2.901137 2.356349 2.877100 7.179619 4.650437 8.864670 6.935812 0.000000 C9H10ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:9,10,11,12,5,8,6,13,7,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClOO1NCC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s6;s6;s9;s10;s1s11s12;s5;s5;s4;s8;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6979390 0.2623129 0.2297232 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= 5253 NPrTT= 26408 LenC2= 4680 LenP2D= 15730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.17753380110 -1012.38832096690 0.789212834207 -1013.06176074338 -0.673439776481 -1013.38944025238 -0.327679509002 -1013.41379414073 -0.024353888353 -1013.43320649202 -0.019412351285 -1013.43438744051 -0.001180948491 -1013.43567528560 -0.001287845096 -1013.43590494093 -0.000229655323 -1013.43591661755 -0.000011676622 -1013.43592541003 -0.000008792478 -1013.43601293365 -0.000087523624 -1013.43601263400 0.000000299656 -1013.43601311906 -0.000000485065 -1013.43601319650 -0.000000077443 -1013.43601323667 -0.000000040161 -1013.43601323851 -0.000000001844 -1013.43601323852 -0.000000000009 -1013.43601323855 -0.000000000027 -1013.43601324 19 1.009477482167e+03 -4.003915692416e+03 1.171515806996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 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= 7.66D-15 1.39D-09 XBig12= 3.34D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 9.36D+01 2.28D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 4.58D-01 1.44D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 5.89D-04 3.75D-03. 51 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 1.19D-07 3.66D-05. 6 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.22D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 1.91D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.070 -7.113 118.281 0.450 -2.031 60.652 304.926 -16.585 258.833 -0.091 -3.078 92.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.700S 2017-12-18T23:10:23.000+01:00 -100.70915 -18.78350 -18.73296 -14.03060 -10.00548 -9.97815 -9.96532 -9.94567 -9.93374 -9.93336 -9.93151 -9.92871 -9.92358 -9.18817 -7.01391 -7.00029 -6.99980 -0.95029 -0.94418 -0.84807 -0.81847 -0.77142 -0.70677 -0.69920 -0.67802 -0.59909 -0.57427 -0.56296 -0.53850 -0.50257 -0.47328 -0.44354 -0.43721 -0.43110 -0.41605 -0.40035 -0.39619 -0.38800 -0.37561 -0.36064 -0.35322 -0.33801 -0.33334 -0.32308 -0.29907 -0.29151 -0.27445 -0.24999 -0.24847 -0.22943 -0.21983 -0.20600 -0.07992 -0.05870 -0.02017 0.00372 0.01651 0.06186 0.08352 0.09197 0.10067 0.10900 0.11869 0.12351 0.14056 0.15145 0.15697 0.15976 0.16818 0.18031 0.19115 0.20154 0.21780 0.23834 0.24443 0.25066 0.26082 0.27278 0.28985 0.29493 0.30915 0.31356 0.32117 0.32739 0.33759 0.34626 0.35424 0.35973 0.37497 0.38146 0.39174 0.39616 0.40331 0.40557 0.42833 0.44714 0.45216 0.47847 0.48888 0.51186 0.51497 0.52044 0.58742 0.60388 0.60954 0.62605 0.63609 0.64198 0.68151 0.69467 0.70743 0.71866 0.74626 0.76849 0.77972 0.80537 0.82046 0.85296 0.87057 0.87783 0.90533 0.92346 0.94692 0.95434 0.96985 0.98063 1.00303 1.03231 1.05608 1.08449 1.11027 1.12477 1.15837 1.18405 1.23104 1.25235 1.32574 1.39974 1.44195 1.58235 1.69315 5.86874 5.90038 5.90332 8.79799 22.25107 22.46667 22.47390 22.55251 22.56126 22.58879 22.64437 22.68101 22.75991 31.48852 41.44278 41.56141 217.69929 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 N C C C C C C C C C H H H H H H H H H H -0.050691 -0.451134 -0.290731 -0.377465 -0.352844 0.286591 0.174071 -0.345820 -0.342445 -0.337488 -0.212547 -0.223698 -0.093678 0.221535 0.257736 0.325498 0.205102 0.237018 0.281994 0.226527 0.259592 0.258077 0.344800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.050691 -0.106335 -0.290731 -0.051967 0.126428 0.286591 0.174071 0.096301 -0.060451 -0.110961 0.047045 0.034379 -0.093678 0.00000 -1.28857580e+00 -7.78140215e-01 -5.15085861e-01 1.88069609e+02 -7.11263440e+00 1.18280829e+02 4.49811405e-01 -2.03137831e+00 6.06521538e+01 -5.2889 -3.0933 -0.0027 -0.0021 -0.0017 8.4404 24.9402 53.8863 64.2121 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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