Gaussian 09 GINC-KIMIK2027 CBGUSER 000043711 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.3921999999999 0 1 AuxInfo=1/0/N:17,14,13,11,19,18,16,15,12,10,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s7s8;s8;s1s9;s9;s10;s2s11;s3s13;s12;s4s14s15;s5s16s17;s11;s13;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10385.inp" -scrdir="/scratch/" chk=000043711.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 12 15 16 18 19 8 9 10 24 10 11 12 13 14 15 20 17 16 21 18 22 18 19 19 23 1.7253 1.7288 1.7289 1.7288 1.7289 1.3622 1.3843 1.3622 0.9731 1.395 1.395 1.3843 1.3848 1.3948 1.395 1.0875 1.395 1.3948 1.087 1.3948 1.0877 1.395 1.395 1.3949 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 10 6 6 10 6 6 12 7 7 8 8 8 15 1 1 9 9 9 16 10 10 18 2 2 11 3 3 13 12 12 19 4 4 14 5 5 16 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 24 10 11 11 12 13 13 8 14 14 15 20 20 9 17 17 16 21 21 18 22 22 11 18 18 13 19 19 19 23 23 14 15 15 16 17 17 117.6587 108.3388 120.5389 119.4604 120.0007 120.5012 118.0016 121.4972 120.5369 119.4561 120.0071 119.9909 120.1313 119.8746 121.6843 119.054 119.2616 119.2455 120.7195 120.0303 119.9938 119.3834 120.6228 117.8286 122.1718 119.9996 117.8011 122.1921 120.0068 119.9974 119.892 120.1107 117.8244 122.1678 120.0078 122.1894 117.8191 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 8 8 24 24 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 7 7 8 8 8 8 20 20 1 1 9 9 9 9 21 21 10 10 22 22 2 2 11 11 3 3 13 13 12 12 23 23 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 11 12 13 8 14 7 14 7 14 15 20 15 20 1 17 1 17 16 21 16 21 18 22 18 22 2 18 2 18 19 23 19 23 3 19 3 19 4 15 4 15 4 14 4 14 5 17 5 17 5 16 5 16 119.9901 -60.0004 119.9937 -60.0119 -0.0587 179.9731 0.0334 -179.9986 -179.9762 -0.0082 179.995 -0.6497 0.0045 179.3598 0.0217 179.9868 -179.9725 -0.0074 -179.9839 -0.7729 0.0105 179.2215 179.977 -0.0249 0.0087 -179.9932 179.986 -0.0012 0.629 -179.3581 179.9704 -0.0218 0.0044 -179.9878 179.9726 -0.0105 0.756 -179.227 -179.981 -0.0054 0.0209 179.9965 -0.0104 -179.9849 179.9762 0.0017 0.0025 -179.9746 179.9848 0.0076 -179.9828 -0.0046 0.0094 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 10440 NPrTT= 50495 LenC2= 8391 LenP2D= 25849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.01174 0.02091 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02165 0.02173 0.02187 0.02205 0.02233 0.02247 0.02314 0.02428 0.02654 0.15898 0.15977 0.16002 0.16014 0.16796 0.18326 0.23083 0.23745 0.23969 0.24190 0.24394 0.24881 0.24992 0.25000 0.25001 0.25057 0.25126 0.25157 0.25504 0.27466 0.31997 0.32604 0.32639 0.32757 0.32851 0.35029 0.35102 0.35127 0.35313 0.40919 0.42615 0.42678 0.43111 0.43413 0.46383 0.46418 0.46523 0.47007 0.47187 0.47339 0.48351 0.51504 0.52296 0.52920 0.55287 RFO step: Lambda=-7.94362700D-08. 1 2 3 0.00119104 0.00000184 0.00000000 0.00000040 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.41341 3.41861 3.41213 3.41489 3.41050 2.68785 2.65989 2.62794 1.87868 2.68372 2.65539 2.67529 2.66831 2.66239 2.66474 2.06576 2.65560 2.66141 2.06531 2.66247 2.06415 2.67091 2.66744 2.66588 2.06500 2.12405 1.90894 1.98710 2.17324 2.11772 2.04124 2.15293 2.08713 2.11959 2.08285 2.08075 2.07661 2.11307 2.09348 2.09294 2.08603 2.10420 2.09081 2.10198 2.09033 2.08863 2.08266 2.11189 2.06572 2.12152 2.09592 2.06387 2.11714 2.10217 2.09012 2.09763 2.09542 2.06374 2.11327 2.10617 2.12256 2.06879 2.09183 2.46550 -0.78389 2.78283 -0.42513 0.07144 -3.07168 -0.07129 3.07182 -3.10891 0.03420 -3.06270 0.07124 -0.03657 3.09737 -0.04742 3.08831 -3.12526 0.01046 -3.08923 0.03993 -0.01567 3.11349 3.13268 -0.00648 -0.01040 3.13362 -3.13267 0.01543 0.01649 -3.11860 3.13777 -0.00864 0.00203 3.13880 -3.13911 0.00854 0.01484 -3.12070 3.13479 -0.01015 -0.00927 3.12897 0.01098 -3.12717 -3.13733 0.00771 0.01137 -3.13137 -3.13647 0.00398 3.13124 -0.00925 -0.00554 3.13716 -0.00002 -0.00007 -0.00004 -0.00003 -0.00004 0.00015 -0.00002 -0.00007 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00022 -0.00016 -0.00012 -0.00013 0.00040 0.00003 -0.00017 -0.00004 -0.00009 -0.00006 -0.00007 -0.00002 0.00006 0.00005 -0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00035 0.00005 0.00004 -0.00025 0.00020 -0.00003 0.00005 0.00000 0.00009 0.00003 -0.00012 -0.00010 0.00005 0.00005 0.00008 -0.00012 0.00004 -0.00002 0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00007 -0.00004 -0.00003 0.00007 0.00002 -0.00001 -0.00001 -0.00229 -0.00230 0.00124 0.00166 0.00058 0.00056 -0.00008 -0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00042 0.00033 0.00002 -0.00007 -0.00037 -0.00046 0.00005 -0.00003 0.00005 0.00012 0.00004 0.00010 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00000 0.00008 0.00009 0.00006 -0.00001 -0.00001 -0.00008 -0.00009 -0.00002 -0.00009 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00010 -0.00004 -0.00002 -0.00004 0.00012 -0.00004 -0.00006 0.00001 0.00001 -0.00005 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00009 0.00010 -0.00005 0.00000 0.00003 -0.00007 0.00012 -0.00007 0.00000 0.00008 -0.00009 0.00005 0.00000 -0.00005 -0.00005 0.00006 -0.00001 0.00006 -0.00003 -0.00004 0.00007 0.00003 -0.00010 0.00003 0.00003 -0.00007 0.00004 -0.00003 -0.00001 0.00007 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00016 0.00051 0.00030 -0.00031 -0.00026 -0.00008 -0.00013 0.00008 0.00004 0.00014 0.00026 -0.00005 0.00008 -0.00021 0.00001 -0.00001 0.00020 0.00017 0.00022 -0.00005 0.00000 -0.00012 -0.00012 -0.00007 -0.00007 0.00001 0.00009 -0.00012 -0.00004 0.00006 0.00004 -0.00016 -0.00018 0.00013 -0.00015 0.00008 -0.00020 -0.00008 0.00011 -0.00008 0.00012 0.00016 -0.00004 0.00008 -0.00012 -0.00001 -0.00010 0.00028 0.00019 -0.00012 -0.00004 -0.00010 -0.00002 -0.00008 -0.00032 -0.00019 -0.00013 -0.00017 0.00052 -0.00001 -0.00023 -0.00003 -0.00008 -0.00011 0.00000 -0.00002 0.00006 0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00026 0.00015 -0.00001 -0.00024 0.00023 -0.00010 0.00018 -0.00006 0.00009 0.00011 -0.00020 -0.00005 0.00005 0.00000 0.00004 -0.00006 0.00003 0.00004 0.00004 -0.00008 0.00005 0.00001 -0.00006 0.00004 0.00006 -0.00011 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00002 -0.00003 -0.00004 0.00007 0.00002 0.00003 -0.00005 -0.00229 -0.00247 0.00175 0.00195 0.00027 0.00030 -0.00016 -0.00020 0.00004 0.00001 0.00016 0.00027 -0.00005 0.00006 0.00021 0.00034 0.00000 0.00013 -0.00021 -0.00024 0.00000 -0.00003 -0.00006 -0.00001 -0.00003 0.00003 0.00003 0.00010 -0.00007 0.00000 0.00001 0.00000 -0.00012 -0.00013 0.00013 -0.00015 0.00017 -0.00011 -0.00002 0.00010 -0.00008 0.00004 0.00006 -0.00006 -0.00001 -0.00013 -0.00003 -0.00013 0.00025 0.00016 -0.00012 -0.00002 -0.00011 -0.00002 3.41334 3.41829 3.41194 3.41475 3.41033 2.68837 2.65988 2.62771 1.87865 2.68364 2.65528 2.67529 2.66829 2.66245 2.66480 2.06575 2.65560 2.66143 2.06531 2.66245 2.06416 2.67093 2.66744 2.66586 2.06500 2.12380 1.90909 1.98709 2.17300 2.11795 2.04113 2.15311 2.08707 2.11969 2.08296 2.08054 2.07657 2.11312 2.09347 2.09297 2.08597 2.10423 2.09085 2.10202 2.09025 2.08868 2.08267 2.11183 2.06576 2.12159 2.09581 2.06386 2.11714 2.10218 2.09016 2.09758 2.09544 2.06371 2.11323 2.10624 2.12259 2.06882 2.09178 2.46321 -0.78636 2.78458 -0.42318 0.07170 -3.07138 -0.07146 3.07163 -3.10887 0.03421 -3.06254 0.07150 -0.03661 3.09743 -0.04721 3.08864 -3.12526 0.01059 -3.08944 0.03969 -0.01567 3.11345 3.13262 -0.00649 -0.01043 3.13365 -3.13264 0.01553 0.01642 -3.11860 3.13778 -0.00863 0.00191 3.13868 -3.13897 0.00840 0.01500 -3.12081 3.13477 -0.01005 -0.00935 3.12901 0.01104 -3.12723 -3.13734 0.00757 0.01133 -3.13150 -3.13622 0.00414 3.13112 -0.00927 -0.00565 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000020 0.004209 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.155747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 12 15 16 18 19 8 9 10 24 10 11 12 13 14 15 20 17 16 21 18 22 18 19 19 23 1.8063 1.8091 1.8056 1.8071 1.8048 1.4223 1.4076 1.3906 0.9942 1.4202 1.4052 1.4157 1.412 1.4089 1.4101 1.0932 1.4053 1.4084 1.0929 1.4089 1.0923 1.4134 1.4115 1.4107 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 10 6 6 10 6 6 12 7 7 8 8 8 15 1 1 9 9 9 16 10 10 18 2 2 11 3 3 13 12 12 19 4 4 14 5 5 16 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 24 10 11 11 12 13 13 8 14 14 15 20 20 9 17 17 16 21 21 18 22 22 11 18 18 13 19 19 19 23 23 14 15 15 16 17 17 121.6993 109.3742 113.8525 124.5175 121.3362 116.9543 123.3538 119.5838 121.4437 119.3382 119.218 118.9813 121.0699 119.9474 119.9164 119.521 120.5618 119.7946 120.4345 119.7671 119.6697 119.3278 121.0024 118.3571 121.5543 120.0874 118.2508 121.303 120.4453 119.7551 120.1855 120.0589 118.2438 121.0814 120.6746 121.6138 118.5331 119.853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 8 8 24 24 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 7 7 8 8 8 8 20 20 1 1 9 9 9 9 21 21 10 10 22 22 2 2 11 11 3 3 13 13 12 12 23 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 10 11 12 13 8 14 7 14 7 14 15 20 15 20 1 17 1 17 16 21 16 21 18 22 18 22 2 18 2 18 19 23 19 23 3 19 3 19 4 15 4 15 4 14 4 14 5 17 5 17 5 16 5 141.2626 -44.9136 159.4445 -24.3583 4.0931 -175.9942 -4.0848 176.0023 -178.1276 1.9595 -175.4799 4.0815 -2.0952 177.4663 -2.7167 176.947 -179.0643 0.5995 -177.0 2.2876 -0.898 178.3896 179.4894 -0.3715 -0.5959 179.5432 -179.4887 0.884 0.9448 -178.6825 179.7812 -0.4948 0.1161 179.8401 -179.8575 0.4895 0.8501 -178.8029 179.6102 -0.5816 -0.5313 179.277 0.6292 -179.1736 -179.7556 0.4416 0.6512 -179.414 -179.7066 0.2282 179.4069 -0.5299 -0.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 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6.564363 7.581160 0.000000 4.097960 7.485599 2.810907 9.314563 1.804756 4.230082 6.619897 5.170401 2.825261 6.332756 5.400746 2.435719 2.447573 7.471857 6.701323 1.411550 1.410722 7.623147 0.000000 4.963792 2.888034 4.887171 4.983753 6.418445 2.786295 4.628384 2.180588 2.932301 3.456893 1.093153 4.011102 2.927444 3.932040 2.173120 3.986974 4.844593 3.436260 4.832578 0.000000 4.975451 4.750135 2.878160 6.077774 4.983641 2.749755 4.422489 2.707201 2.179829 3.704295 2.761028 3.438442 1.092914 4.492029 3.750323 2.169400 3.920162 4.501764 3.434840 2.686791 0.000000 7.204095 5.001267 8.219741 2.901758 10.137859 4.545416 2.638109 3.429027 5.742824 2.164624 3.931361 6.935774 6.051008 1.092302 3.446804 7.432889 8.168758 2.182552 8.387121 5.024236 5.414244 0.000000 2.913106 8.652179 4.985178 10.346778 2.891806 4.576324 6.959688 5.846609 3.440126 6.931446 6.313508 2.170980 3.920180 8.229321 7.717049 3.433420 1.092750 8.564887 2.174523 5.789807 5.012886 9.090917 0.000000 4.062611 6.425789 6.797598 5.997935 7.686511 2.195868 0.994152 2.477635 3.336982 1.959463 3.875694 4.077263 4.211538 3.240022 4.647989 5.456127 5.353106 4.394257 5.939721 4.592653 4.218887 3.604233 6.095019 0.000000 0.3524659 0.1162761 0.0969618 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= 217 218 218 218 218 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 10440 NPrTT= 50495 LenC2= 8266 LenP2D= 25290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.67D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 221 221 221 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2909.50180978433 -2909.55182054115 -0.050010756815 -2909.72020006330 -0.168379522149 -2909.71700078234 0.003199280956 -2909.76389568427 -0.046894901936 -2909.76472973347 -0.000834049197 -2909.76496930782 -0.000239574347 -2909.76498869225 -0.000019384435 -2909.76499116991 -0.000002477660 -2909.76497612525 0.000015044667 -2909.76497655606 -0.000000430809 -2909.76497623185 0.000000324202 -2909.76497676366 -0.000000531803 -2909.76497677940 -0.000000015743 -2909.76497678016 -0.000000000758 -2909.76497678025 -0.000000000092 -2909.76497678031 -0.000000000062 -2909.76497678035 -0.000000000036 -2909.76497678 18 2.902038350274e+03 -1.089016424879e+04 3.076959502150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26608713e-01 2.12671367e-02 4.17297640e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.009772427 0.033544413 0.015233115 -0.009412716 0.021406754 -0.032221415 0.008874866 -0.033120018 -0.014810723 -0.032100625 -0.005644087 -0.019305228 0.031227701 -0.005919805 -0.019113860 0.014711645 0.006877525 0.043318489 -0.007016899 -0.019399743 0.014047855 -0.022547141 0.009704300 -0.031764500 -0.007414551 -0.005636586 -0.000040716 -0.006517935 0.000311612 -0.002332206 0.000552080 0.002237474 -0.000883382 0.015474308 -0.008988183 -0.009033626 0.005148416 -0.009500619 -0.004087997 -0.003943767 -0.004719606 0.004185988 0.009792608 -0.005384060 0.013866151 -0.009418079 0.009852216 0.007971408 0.003811918 0.005321945 0.001027543 0.013963521 -0.002360221 0.013979004 -0.011257876 0.008096539 0.008654868 0.002750003 0.002837742 -0.001173224 -0.003616622 -0.002704610 -0.000125963 -0.001622293 -0.002533431 0.001559314 0.002393389 0.002305957 -0.000693942 0.015940474 0.003414491 0.011743049 0.043318489 0.013987731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2909.79256104408 -2909.79295208952 -0.000391045441 -2909.79294605082 0.000006038704 -2909.79295549446 -0.000009443645 -2909.79315755270 -0.000202058239 -2909.79315688158 0.000000671123 -2909.79315749536 -0.000000613778 -2909.79315809885 -0.000000603492 -2909.79315816633 -0.000000067481 -2909.79315816693 -0.000000000601 -2909.79315816710 -0.000000000166 -2909.79315816710 -0.000000000007 -2909.79315816708 0.000000000020 -2909.79315817 13 2.900526963885e+03 -1.075855918157e+04 3.012064911187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735081 -100.733982 -100.733158 -100.723969 -100.723266 -18.856452 -18.820000 -10.025001 -10.009678 -10.008241 -10.006657 -10.006513 -10.005800 -9.997502 -9.995829 -9.964060 -9.962543 -9.955497 -9.945767 -9.213849 -9.212844 -9.212013 -9.202845 -9.202166 -7.040131 -7.039126 -7.038319 -7.029103 -7.028406 -7.025764 -7.025084 -7.024738 -7.024077 -7.023854 -7.023278 -7.014661 -7.014195 -7.014075 -7.013439 -1.039768 -0.999764 -0.867772 -0.851332 -0.830046 -0.806155 -0.795467 -0.788944 -0.777905 -0.726505 -0.713604 -0.701173 -0.676481 -0.624569 -0.605128 -0.584475 -0.567501 -0.540617 -0.516125 -0.495073 -0.481545 -0.469923 -0.447413 -0.445565 -0.434273 -0.426992 -0.420214 -0.414210 -0.397804 -0.393182 -0.385818 -0.384205 -0.370311 -0.362515 -0.352159 -0.341309 -0.335258 -0.322058 -0.313127 -0.306371 -0.297496 -0.296764 -0.294565 -0.287013 -0.281652 -0.277645 -0.260350 -0.248573 -0.236537 -0.217801 -0.092061 -0.082417 -0.074684 -0.071033 -0.060695 -0.058182 -0.042114 -0.012592 -0.001066 0.013418 0.048778 0.066034 0.073727 0.098095 0.109822 0.124936 0.128268 0.144755 0.150596 0.161644 0.165886 0.179182 0.191632 0.206021 0.222062 0.242070 0.250001 0.267818 0.273874 0.286232 0.295165 0.304132 0.311422 0.318989 0.323968 0.326574 0.331234 0.333951 0.337681 0.343856 0.345314 0.349500 0.354745 0.358944 0.362491 0.374150 0.378565 0.387249 0.394956 0.398686 0.407918 0.416319 0.439942 0.448146 0.475302 0.484476 0.493463 0.501028 0.503628 0.513329 0.517062 0.536146 0.561407 0.566956 0.573172 0.596620 0.605697 0.627299 0.635483 0.639474 0.641725 0.652564 0.665398 0.669373 0.675899 0.688506 0.693259 0.698283 0.705953 0.715629 0.734382 0.751770 0.757431 0.786310 0.830322 0.834102 0.847652 0.868686 0.888852 0.892487 0.899232 0.914676 0.937442 0.941267 0.955919 0.970309 0.984538 0.999190 1.008092 1.053330 1.076558 1.097371 1.145196 1.156513 1.168638 1.227844 1.251095 1.284332 1.361289 1.362030 1.698587 1.767081 5.829277 5.831079 5.839138 5.841844 5.849208 5.866220 5.868517 5.875551 5.880383 5.881268 5.883449 5.894374 5.903056 5.933446 5.942601 8.697010 8.741084 8.827329 8.885376 8.890654 22.186984 22.235381 22.455172 22.464164 22.539281 22.550756 22.600115 22.608240 22.628079 22.653501 22.734352 22.740487 41.492899 41.525122 217.587752 217.638253 217.734512 217.800153 217.804414 137.016882 137.016848 137.016864 137.016865 137.016868 29.115572 29.116663 15.956418 15.955936 15.955702 15.955857 15.955380 15.955173 15.956276 15.955993 15.954040 15.953550 15.953756 15.953800 21.398476 21.398337 21.398328 21.398318 21.398258 20.478788 20.478640 20.478618 20.478677 20.478614 20.498022 20.498511 20.497959 20.498338 20.498025 20.498318 20.498015 20.498169 20.497882 20.498249 2.513035 2.624950 1.864339 1.929479 2.440544 2.703884 2.727009 2.365992 2.467219 2.102988 2.058241 2.287056 2.361912 1.876972 1.537114 1.871363 1.964342 1.769687 1.762582 1.481229 1.707667 1.934165 1.839568 1.476941 1.282131 2.071302 1.385413 1.498474 1.891322 1.873547 1.837304 1.975004 1.743291 1.788280 1.974344 1.859744 2.157396 2.019609 2.060356 2.310009 2.301926 2.290494 2.279396 2.533549 2.158556 2.549942 1.808516 1.848117 1.931523 2.020675 1.499552 1.791415 2.478407 1.775861 2.313498 2.294018 2.827359 2.849617 2.982555 2.366695 1.956559 2.055000 2.197763 1.986159 1.388049 1.569194 1.746112 1.746512 2.076385 1.448122 1.683290 1.274113 1.571149 1.420289 1.578425 1.369075 1.512623 1.652980 1.732641 1.614570 1.627478 1.530567 1.767304 1.726757 2.036081 1.736915 1.879639 1.898078 1.891249 1.738393 1.740799 2.128302 1.653548 1.858709 1.907071 1.811611 2.284475 2.243775 1.764102 1.954123 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2017-05-10T10:57:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H 0.053179 0.032550 0.050627 0.039824 0.053281 -0.308701 -0.396530 0.185474 0.570737 0.164191 -0.259938 -0.415860 -0.288890 -0.304443 -0.134075 -0.121053 -0.170591 -0.118632 -0.146558 0.278930 0.287137 0.286497 0.286375 0.376470 0.00000 -18.85645 -18.82000 -10.02500 -10.00968 -10.00824 -10.00666 -10.00651 -10.00580 -9.99750 -9.99583 -9.96406 -9.96254 -9.95550 -9.94577 -9.21385 -9.21284 -9.21201 -9.20285 -9.20217 -7.04013 -7.03913 -7.03832 -7.02910 -7.02841 -7.02576 -7.02508 -7.02474 -7.02408 -7.02385 -7.02328 -7.01466 -7.01420 -7.01408 -7.01344 -1.03977 -0.99976 -0.86777 -0.85133 -0.83005 -0.80616 -0.79547 -0.78894 -0.77790 -0.72650 -0.71360 -0.70117 -0.67648 -0.62457 -0.60513 -0.58447 -0.56750 -0.54062 -0.51612 -0.49507 -0.48154 -0.46992 -0.44741 -0.44556 -0.43427 -0.42699 -0.42021 -0.41421 -0.39780 -0.39318 -0.38582 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-0.30025 0.24176 -0.24262 0.11365 0.52626 0.11306 0.00086 -0.00179 -0.01005 0.00056 0.00844 -0.00151 0.00489 -0.00073 -0.02012 -0.00600 -0.01667 0.00729 -0.00085 0.00585 0.01805 -0.03717 -0.01093 -0.00535 0.00934 0.00364 -0.00269 0.00464 -0.01744 -0.02667 0.00004 -0.00997 0.01778 0.02079 -0.02195 -0.03936 -0.02102 -0.01771 0.00116 0.02476 -0.00773 -0.00240 -0.00122 0.00196 0.00169 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97491 1.00974 1.09463 0.92279 1.80350 1.79318 1.79050 0.22694 0.22821 0.22840 0.93649 0.80010 0.76611 0.94338 0.77706 0.72916 0.74384 1.22400 0.97487 1.00983 1.09358 0.92293 1.80277 1.80167 1.78283 0.22709 0.22766 0.22887 0.92618 0.90684 0.67002 0.93404 0.94352 0.57992 0.74385 1.22399 0.97496 1.00971 1.09521 0.92304 1.80361 1.79280 1.79076 0.22690 0.22820 0.22834 0.93828 0.79573 0.76989 0.94009 0.76936 0.73125 0.74384 1.22400 0.97483 1.00996 1.09367 0.92308 1.78428 1.80148 1.80150 0.22875 0.22767 0.22715 0.68867 0.90453 0.91055 0.60224 0.94093 0.90754 0.74385 1.22400 0.97490 1.00984 1.09488 0.92184 1.78387 1.80309 1.80023 0.22872 0.22727 0.22747 0.68419 0.92798 0.89179 0.58887 0.95271 0.89912 1.13223 0.85946 0.93505 0.90964 0.96201 1.29920 1.19554 0.17735 0.46368 0.39351 1.13230 0.85944 0.94961 0.89814 1.12642 1.27590 1.05512 0.31657 0.48537 0.30702 1.17434 0.81404 0.76380 0.30216 0.76508 0.88087 0.91759 -0.00328 0.13890 0.00323 1.17440 0.81400 0.77228 0.25947 0.77910 0.89331 0.87268 -0.10241 -0.04765 0.04991 1.17439 0.81397 0.77034 0.32993 0.93528 0.83693 0.77950 0.01617 0.17740 0.04933 1.17430 0.81408 0.74848 0.51152 0.90754 0.82613 0.90826 0.06632 0.22959 0.09552 1.17440 0.81394 0.73520 0.74392 0.93635 0.81730 0.80887 0.11924 0.11181 0.10018 1.17429 0.81408 0.74937 0.50843 0.92468 0.85780 0.86194 0.09193 0.17333 0.14036 1.17431 0.81409 0.74922 0.53272 0.90750 0.83005 0.90220 0.12639 0.22135 0.03755 1.17440 0.81399 0.73531 0.68621 0.91489 0.86658 0.77654 -0.01486 0.18320 -0.04529 1.17444 0.81395 0.73968 0.68310 0.92974 0.81488 0.80631 -0.04220 0.07450 0.08677 1.17436 0.81406 0.75351 0.51024 0.92504 0.85282 0.84599 0.08621 0.13295 0.08159 1.17444 0.81397 0.74023 0.67791 0.78401 0.85164 0.91430 -0.04726 0.17596 -0.00756 1.17442 0.81398 0.73914 0.68098 0.79028 0.89103 0.87539 -0.06918 0.10405 0.11192 0.50666 0.19574 0.50539 0.18708 0.50457 0.20653 0.50510 0.20716 0.47129 0.14008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H 0.007041 -0.000453 0.014034 0.005334 0.015381 -0.327669 -0.405886 0.243278 0.534909 0.116758 -0.281748 -0.361193 -0.296230 -0.295396 -0.090982 -0.081160 -0.176775 -0.077629 -0.112014 0.297601 0.307534 0.288895 0.287737 0.388633 0.00000 6.58594010e-01 1.39231275e-01 5.00799088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6740 0.3539 1.2729 2.1325 -152.3141 -144.9639 -147.1376 3.7263 0.6569 -1.0542 -4.1756 3.1746 1.0010 3.7263 0.6569 -1.0542 -9.5551 20.1260 108.3161 -10.8599 22.1081 70.8219 -2.5913 10.2665 31.9114 -0.5856 -9586.6777 -1097.3883 -2440.6075 -59.1859 -147.2399 -184.3991 -335.5521 -100.1738 -329.5950 -1769.0513 -2055.7326 -588.5074 -116.0986 -42.5760 -75.8992 0 -2909.7931582 2.856E-9 4.394E-5 -3.1044433,2.3602565,0.7441868,2.770413,0.4883903,-0.7837718 C01 [X(C12H5Cl5O2)] 0.658594 0.1392313 0.5007991 @ 0.000007120 -0.000007237 -0.000026081 0.000011975 -0.000022701 0.000067067 -0.000006935 0.000023796 0.000028756 0.000024605 0.000000674 0.000018411 -0.000038239 0.000004059 0.000004161 0.000150577 0.000055497 0.000073036 0.000006686 0.000035281 -0.000071050 -0.000181576 -0.000047698 -0.000122118 -0.000045630 -0.000012785 -0.000010852 0.000040760 -0.000023438 0.000114190 0.000039889 0.000005814 0.000055029 0.000006890 0.000016697 0.000020265 0.000019464 0.000017549 0.000006236 0.000013264 0.000008869 -0.000019759 -0.000041374 0.000003338 -0.000088701 -0.000008407 -0.000045630 -0.000028670 -0.000012735 -0.000009461 -0.000021459 -0.000023988 -0.000002281 0.000013769 0.000050627 0.000007076 -0.000011115 -0.000006889 -0.000007435 -0.000007424 0.000000726 -0.000005347 -0.000000141 -0.000002722 0.000000627 0.000005198 -0.000000293 0.000005186 -0.000008522 -0.000003796 -0.000000449 0.000009771 353.3921999999999 AuxInfo=1/0/N:17,14,13,11,19,18,16,15,12,10,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s7s8;s8;s1s9;s9;s10;s2s11;s3s13;s12;s4s14s15;s5s16s17;s11;s13;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000043711 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H5Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.3921999999999 0 1 AuxInfo=1/0/N:17,14,13,11,19,18,16,15,12,10,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s7s8;s8;s1s9;s9;s10;s2s11;s3s13;s12;s4s14s15;s5s16s17;s11;s13;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11035.inp" -scrdir="/scratch/" chk=000043711-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 000043711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000064 0.069277 0.026230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.533671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.1740631697 240 536 240 89 89 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:17,14,13,11,19,18,16,15,12,10,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s7s8;s8;s1s9;s9;s10;s2s11;s3s13;s12;s4s14s15;s5s16s17;s11;s13;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.730874 0.000000 6.422334 6.726692 0.000000 8.814137 3.293039 8.585718 0.000000 5.535778 8.923599 3.295776 10.949796 0.000000 2.971647 5.273229 5.245763 6.020445 6.033614 0.000000 4.955940 6.026755 7.150160 5.179368 8.382666 2.724628 0.000000 4.320485 4.081984 5.531029 4.606402 6.952082 1.422348 2.451789 0.000000 2.796008 5.700033 4.088808 6.959593 4.629681 1.407553 3.952820 2.471487 0.000000 5.124831 4.636234 6.570463 4.086634 8.115298 2.381936 1.390647 1.420164 3.610392 0.000000 5.128893 2.772071 5.375989 4.121007 7.081168 2.502531 3.737386 1.405169 3.092225 2.463126 0.000000 1.806301 6.881686 4.616118 8.266577 4.085730 2.406637 4.879825 3.706472 1.415704 4.772323 4.327573 0.000000 4.109213 5.434487 2.766059 6.916072 4.123216 2.482022 4.643993 2.974460 1.412008 4.109052 3.206429 2.443719 0.000000 6.462835 4.130361 7.327806 2.767720 9.223629 3.687056 2.416351 2.440317 4.837709 1.408875 2.839111 6.073990 5.119087 0.000000 6.465116 1.809053 6.280110 2.810754 8.330267 3.762299 4.217945 2.425504 4.462849 2.827403 1.410121 5.730736 4.426512 2.452451 0.000000 4.617085 6.422252 1.805624 8.181476 2.814317 3.751433 5.968618 4.371939 2.439978 5.511194 4.475890 2.810817 1.408358 6.509104 5.659947 0.000000 2.781919 7.689279 4.119032 9.351690 2.771203 3.705908 6.153420 4.902125 2.449938 6.022650 5.340526 1.405284 2.827432 7.284316 6.731962 2.442347 0.000000 7.032147 2.818937 7.191207 1.807081 9.311429 4.215193 3.702346 2.799590 5.173101 2.436209 2.446306 6.467845 5.241060 1.408917 1.413386 6.564363 7.581160 0.000000 4.097961 7.485598 2.810908 9.314563 1.804757 4.230082 6.619897 5.170401 2.825261 6.332756 5.400746 2.435719 2.447573 7.471856 6.701323 1.411549 1.410722 7.623147 0.000000 4.963792 2.888034 4.887170 4.983754 6.418445 2.786295 4.628385 2.180587 2.932301 3.456893 1.093153 4.011103 2.927444 3.932040 2.173120 3.986974 4.844594 3.436261 4.832578 0.000000 4.975450 4.750135 2.878160 6.077775 4.983641 2.749756 4.422489 2.707201 2.179829 3.704295 2.761028 3.438441 1.092914 4.492029 3.750324 2.169400 3.920162 4.501765 3.434839 2.686791 0.000000 7.204095 5.001267 8.219741 2.901758 10.137859 4.545415 2.638109 3.429027 5.742823 2.164623 3.931361 6.935774 6.051007 1.092302 3.446803 7.432888 8.168758 2.182551 8.387121 5.024236 5.414244 0.000000 2.913105 8.652178 4.985179 10.346778 2.891806 4.576324 6.959687 5.846609 3.440126 6.931446 6.313508 2.170979 3.920180 8.229320 7.717048 3.433419 1.092750 8.564887 2.174523 5.789807 5.012885 9.090916 0.000000 4.062610 6.425789 6.797598 5.997936 7.686510 2.195867 0.994152 2.477635 3.336982 1.959464 3.875693 4.077263 4.211538 3.240022 4.647988 5.456126 5.353106 4.394257 5.939720 4.592652 4.218887 3.604233 6.095018 0.000000 C12H5Cl5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:17,14,13,11,19,18,16,15,12,10,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s7s8;s8;s1s9;s9;s10;s2s11;s3s13;s12;s4s14s15;s5s16s17;s11;s13;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3524659 0.1162761 0.0969618 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= 10440 NPrTT= 50495 LenC2= 8266 LenP2D= 25290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.67D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 221 221 221 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2909.56178224689 -2909.59281752915 -0.031035282261 -2909.74608177466 -0.153264245509 -2909.74410444980 0.001977324854 -2909.79137300732 -0.047268557515 -2909.79268216811 -0.001309160789 -2909.79304718111 -0.000365013003 -2909.79306646451 -0.000019283402 -2909.79307240721 -0.000005942703 -2909.79315151790 -0.000079110686 -2909.79315163738 -0.000000119483 -2909.79315137206 0.000000265321 -2909.79315196684 -0.000000594773 -2909.79315199902 -0.000000032185 -2909.79315200011 -0.000000001090 -2909.79315200026 -0.000000000147 -2909.79315200024 0.000000000016 -2909.79315200029 -0.000000000049 -2909.79315200 18 2.900526998948e+03 -1.075855901356e+04 3.012064799446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390962. IVT= 194662 IEndB= 194662 NGot= 939524096 MDV= 521131775 LenX= 521131775 LenY= 521073734 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= 28920 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425203913. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.79D-14 1.33D-09 XBig12= 5.11D+02 9.82D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.79D-14 1.33D-09 XBig12= 9.64D+01 1.37D+00. 72 vectors produced by pass 2 Test12= 1.79D-14 1.33D-09 XBig12= 1.16D+00 1.93D-01. 72 vectors produced by pass 3 Test12= 1.79D-14 1.33D-09 XBig12= 3.20D-03 4.45D-03. 70 vectors produced by pass 4 Test12= 1.79D-14 1.33D-09 XBig12= 7.39D-07 7.74D-05. 25 vectors produced by pass 5 Test12= 1.79D-14 1.33D-09 XBig12= 1.24D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.33D-09 XBig12= 3.73D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 386 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.651 -2.890 200.265 -12.271 -5.023 108.245 445.305 -10.083 410.600 -32.005 -19.954 195.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.500S 2017-05-10T11:05:25.000+02:00 -100.73508 -100.73398 -100.73316 -100.72397 -100.72327 -18.85645 -18.82000 -10.02500 -10.00968 -10.00823 -10.00666 -10.00651 -10.00580 -9.99750 -9.99583 -9.96406 -9.96254 -9.95550 -9.94577 -9.21385 -9.21284 -9.21201 -9.20285 -9.20217 -7.04013 -7.03912 -7.03832 -7.02911 -7.02841 -7.02577 -7.02508 -7.02474 -7.02408 -7.02386 -7.02328 -7.01466 -7.01420 -7.01408 -7.01344 -1.03977 -0.99976 -0.86777 -0.85133 -0.83005 -0.80615 -0.79547 -0.78895 -0.77791 -0.72651 -0.71360 -0.70117 -0.67648 -0.62457 -0.60513 -0.58447 -0.56750 -0.54062 -0.51612 -0.49507 -0.48155 -0.46992 -0.44741 -0.44557 -0.43427 -0.42699 -0.42021 -0.41421 -0.39780 -0.39318 -0.38582 -0.38420 -0.37031 -0.36252 -0.35216 -0.34131 -0.33526 -0.32206 -0.31313 -0.30637 -0.29749 -0.29676 -0.29456 -0.28701 -0.28165 -0.27764 -0.26035 -0.24857 -0.23654 -0.21780 -0.09206 -0.08241 -0.07469 -0.07103 -0.06070 -0.05818 -0.04211 -0.01259 -0.00107 0.01342 0.04878 0.06603 0.07373 0.09810 0.10983 0.12494 0.12827 0.14476 0.15060 0.16164 0.16589 0.17921 0.19163 0.20603 0.22207 0.24204 0.25003 0.26783 0.27390 0.28623 0.29517 0.30414 0.31142 0.31901 0.32398 0.32658 0.33125 0.33397 0.33768 0.34385 0.34533 0.34949 0.35473 0.35894 0.36251 0.37416 0.37857 0.38726 0.39495 0.39871 0.40793 0.41634 0.43998 0.44817 0.47531 0.48449 0.49348 0.50103 0.50364 0.51334 0.51707 0.53617 0.56142 0.56696 0.57317 0.59665 0.60571 0.62735 0.63547 0.63947 0.64172 0.65259 0.66538 0.66939 0.67590 0.68848 0.69326 0.69828 0.70594 0.71563 0.73441 0.75176 0.75746 0.78631 0.83034 0.83412 0.84765 0.86870 0.88885 0.89249 0.89923 0.91468 0.93744 0.94127 0.95593 0.97034 0.98454 0.99919 1.00809 1.05336 1.07658 1.09739 1.14523 1.15655 1.16866 1.22783 1.25111 1.28435 1.36128 1.36203 1.69859 1.76707 5.82932 5.83110 5.83911 5.84183 5.84922 5.86625 5.86853 5.87553 5.88039 5.88127 5.88346 5.89438 5.90306 5.93350 5.94257 8.69702 8.74108 8.82734 8.88540 8.89064 22.18699 22.23538 22.45517 22.46417 22.53928 22.55076 22.60012 22.60824 22.62808 22.65350 22.73435 22.74049 41.49291 41.52512 217.58775 217.63825 217.73451 217.80015 217.80441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H 0.007031 -0.000427 0.014038 0.005308 0.015345 -0.327722 -0.405937 0.243376 0.535040 0.116903 -0.281785 -0.361112 -0.296409 -0.295466 -0.091074 -0.081185 -0.176853 -0.077574 -0.111935 0.297586 0.307567 0.288907 0.287758 0.388620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.007031 -0.000427 0.014038 0.005308 0.015345 -0.327722 -0.017316 0.243376 0.535040 0.116903 0.015801 -0.361112 0.011158 -0.006559 -0.091074 -0.081185 0.110905 -0.077574 -0.111935 0.00000 -6.86263965e-01 4.75983236e-01 -8.01723392e-02 2.69651428e+02 -2.89006870e+00 2.00264605e+02 -1.22712328e+01 -5.02324602e+00 1.08244558e+02 -3.7209 -0.0007 0.0017 0.0023 1.5030 4.2826 16.7703 19.0419 34.9684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7246 19.0164 34.9587 66.8663 83.0219 130.6435 139.3514 152.9121 180.6954 182.6283 199.4073 215.2924 233.2311 252.6560 268.9980 312.7095 340.1193 358.8977 360.3336 388.9938 424.2497 439.0091 448.6822 488.4942 494.6703 501.2864 557.2952 594.3005 604.3136 623.9807 653.6204 663.1606 673.1977 682.5056 725.1088 797.7466 839.8663 853.4623 863.0468 876.1078 884.2227 919.2204 1036.0254 1099.5291 1111.5592 1123.5234 1170.6060 1222.3291 1230.8252 1238.7610 1276.4192 1329.3611 1365.2999 1378.7216 1395.2815 1446.7588 1469.6689 1562.1430 1582.2309 1589.5465 1607.7323 3172.3718 3175.9709 3182.2190 3188.7061 3519.5132 13.3809 14.0194 20.6064 24.1781 15.4696 11.6668 15.0833 10.8776 28.8695 23.6142 8.1251 8.7173 7.6472 10.7633 7.8268 25.4057 12.7207 12.2797 14.4718 14.5270 6.0363 3.2906 3.6642 5.0324 1.4916 3.5685 5.4414 9.7968 9.6747 8.9766 7.7392 6.7245 3.9305 4.3782 7.4404 6.8631 1.4731 1.4557 1.4192 6.0034 1.4645 9.4052 6.3165 1.7356 1.8237 5.3534 1.5219 3.2362 1.4165 1.3685 4.9838 9.2972 9.5134 10.4534 3.5099 3.1407 3.9577 9.0728 8.1197 9.2903 7.2706 1.0927 1.0921 1.0932 1.0931 1.0649 0.0022 0.0030 0.0148 0.0637 0.0628 0.1173 0.1726 0.1499 0.5554 0.4640 0.1904 0.2381 0.2451 0.4048 0.3337 1.4637 0.8670 0.9319 1.1071 1.2951 0.6401 0.3737 0.4346 0.7075 0.2150 0.5283 0.9957 2.0387 2.0817 2.0592 1.9480 1.7424 1.0495 1.2016 2.3049 2.5734 0.6122 0.6247 0.6228 2.7150 0.6746 4.6823 3.9946 1.2363 1.3276 3.9815 1.2287 2.8488 1.2643 1.2373 4.7841 9.6803 10.4482 11.7075 4.0260 3.8732 5.0365 13.0447 11.9765 13.8301 11.0726 6.4794 6.4902 6.5227 6.5486 7.7717 0.4923 0.0436 0.1342 0.1480 0.2915 0.1619 0.1719 0.0663 0.0398 0.4597 3.1773 0.6044 1.0266 1.1050 9.2911 0.1236 0.3510 9.0975 0.6997 8.2489 6.1092 25.3964 2.7309 7.2657 111.8515 18.8079 31.4415 10.2473 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