Gaussian 09 GINC-KIMIK2069 CBGUSER 000131161 EM64L-G09RevD.01 16-Jul-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 219.51299999999992 0 1 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12831.inp" -scrdir="/scratch/" chk=000131161.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 10 9 18 12 19 12 13 20 14 21 13 14 10 11 12 13 15 14 16 17 1.7973 1.4213 0.9726 1.3561 0.9808 1.2258 1.358 0.981 1.3597 0.9809 1.2229 1.2227 1.5494 1.5442 1.5345 1.5151 1.0958 1.5187 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 13 14 2 2 2 10 10 11 1 1 1 9 9 13 9 9 9 14 14 16 3 3 4 5 5 7 6 6 8 2 3 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 18 19 20 21 10 11 12 11 12 12 9 13 15 13 15 15 14 16 17 16 17 17 4 9 9 7 10 10 8 11 11 108.0007 111.9213 111.8866 111.8435 108.9208 107.7652 111.9572 110.9899 108.6701 108.5537 111.5638 106.2851 105.3354 113.1214 111.492 108.6123 114.6668 110.5264 110.1695 107.5234 105.0502 108.6181 122.5653 113.5746 123.8596 123.4615 110.5321 125.9915 122.8135 111.3078 125.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 20 20 21 21 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 10 10 11 11 1 1 9 9 15 15 9 9 16 16 17 17 2 2 2 3 3 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 12 12 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 12 4 9 7 10 8 11 1 13 15 1 13 15 1 13 15 14 16 17 14 16 17 14 16 17 3 4 3 4 3 4 5 7 5 7 5 7 6 8 6 8 6 8 52.8731 -67.621 173.076 -0.0916 -179.8737 -0.4365 -179.1027 0.5619 179.0726 -57.5524 62.2227 -175.0191 60.936 -179.2888 -56.5306 -179.7643 -59.9892 62.769 -61.449 176.8331 56.7865 179.3666 57.6488 -62.3978 59.9973 -61.7206 178.2328 178.6161 -1.1627 -61.0347 119.1864 59.7784 -120.0005 -144.3306 37.0446 92.9122 -85.7125 -31.4312 149.944 -179.9431 -1.4875 -56.6015 121.8541 58.9669 -122.5775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 26879 LenC2= 4817 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00333 0.00568 0.00683 0.01212 0.01288 0.02107 0.02186 0.02290 0.03702 0.04017 0.04306 0.04642 0.04829 0.04991 0.05481 0.06026 0.06222 0.07815 0.08748 0.10404 0.13080 0.15046 0.15564 0.15818 0.16172 0.16870 0.17967 0.19160 0.20721 0.22385 0.24603 0.24876 0.24898 0.25297 0.25704 0.26086 0.26628 0.27241 0.28560 0.29514 0.31332 0.32159 0.34102 0.34195 0.34399 0.41037 0.44850 0.50794 0.51231 0.51404 0.52007 0.52698 0.53512 0.90774 0.92800 0.94165 RFO step: Lambda=-2.41524167D-07. 1 2 3 0.00150927 0.00000186 0.00000000 0.00000134 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.57100 2.74092 1.87880 2.65024 1.87837 2.33596 2.63962 1.88188 2.64087 1.88263 2.34581 2.35887 2.96327 2.93219 2.94493 2.89505 2.07467 2.86945 2.08971 2.08093 1.90229 1.90990 1.91863 1.90967 1.94068 1.93722 1.85295 1.92968 1.86016 1.94047 1.91348 1.87703 1.85335 1.94861 1.93475 1.93321 1.94684 1.92292 1.91973 1.87780 1.90925 1.88585 2.16454 1.89530 2.22097 2.16587 1.89388 2.22314 2.13987 1.93216 2.21071 0.72980 -1.42609 2.74624 0.06702 3.13932 0.09625 -3.02093 -0.00481 3.10670 -1.15893 0.91932 3.08371 1.00127 3.07951 -1.03928 3.11228 -1.09266 1.07173 -1.08553 3.11336 1.03623 3.03547 0.95118 -1.12595 0.97289 -1.11141 3.09465 2.95240 -0.26135 -1.26045 1.80898 0.84365 -2.37011 -2.54189 0.62514 1.64154 -1.47461 -0.52372 2.64332 2.57275 -0.60044 -1.59961 1.51039 0.44492 -2.72827 -0.00006 -0.00013 -0.00006 0.00000 0.00001 -0.00005 -0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00005 0.00007 -0.00004 -0.00009 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00008 -0.00002 0.00000 -0.00009 0.00000 0.00004 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00007 0.00004 0.00001 0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00013 0.00020 0.00001 0.00003 -0.00001 0.00000 0.00010 -0.00003 -0.00011 -0.00001 -0.00008 -0.00004 -0.00018 -0.00009 -0.00013 0.00004 -0.00001 0.00015 0.00006 0.00002 -0.00017 0.00008 -0.00004 0.00018 -0.00005 0.00001 -0.00002 0.00008 0.00000 -0.00002 0.00016 -0.00023 0.00002 0.00008 0.00004 -0.00008 0.00027 0.00004 0.00014 -0.00031 0.00001 -0.00016 -0.00007 -0.00002 0.00009 0.00000 -0.00004 0.00003 0.00006 -0.00016 0.00010 0.00014 0.00007 0.00010 -0.00047 -0.00034 -0.00065 -0.00060 -0.00032 -0.00021 0.00108 0.00095 0.00093 0.00111 0.00098 0.00097 0.00113 0.00100 0.00099 0.00042 0.00062 0.00071 0.00043 0.00062 0.00071 0.00039 0.00058 0.00067 -0.00126 -0.00115 -0.00134 -0.00122 -0.00125 -0.00113 -0.00039 -0.00034 -0.00049 -0.00044 -0.00054 -0.00050 0.00135 0.00147 0.00136 0.00148 0.00100 0.00112 -0.00044 -0.00052 -0.00013 -0.00004 0.00004 -0.00004 -0.00022 -0.00005 0.00019 0.00000 0.00008 0.00003 0.00035 0.00027 0.00003 -0.00026 0.00000 -0.00014 -0.00013 0.00007 0.00016 0.00022 0.00012 -0.00027 0.00001 0.00009 0.00018 -0.00014 -0.00003 -0.00011 -0.00005 0.00016 0.00024 -0.00038 -0.00009 0.00016 -0.00010 0.00012 -0.00019 0.00037 -0.00013 -0.00007 0.00012 -0.00013 -0.00001 0.00007 0.00013 -0.00020 -0.00016 0.00019 -0.00002 0.00085 0.00095 0.00092 0.00119 0.00082 0.00054 0.00049 0.00024 0.00026 0.00056 0.00049 0.00036 0.00058 0.00051 0.00038 0.00036 0.00028 0.00015 0.00097 0.00048 0.00061 0.00099 0.00050 0.00063 0.00118 0.00069 0.00082 -0.00148 -0.00186 -0.00139 -0.00177 -0.00163 -0.00201 -0.00016 -0.00022 0.00003 -0.00003 0.00030 0.00024 -0.00126 -0.00123 -0.00092 -0.00090 -0.00086 -0.00084 -0.00030 -0.00032 -0.00011 -0.00001 0.00002 -0.00004 -0.00012 -0.00008 0.00008 -0.00001 0.00001 -0.00001 0.00017 0.00018 -0.00010 -0.00023 -0.00001 0.00001 -0.00007 0.00009 -0.00001 0.00030 0.00008 -0.00010 -0.00004 0.00010 0.00015 -0.00006 -0.00003 -0.00012 0.00011 -0.00007 0.00025 -0.00030 -0.00004 0.00008 0.00017 0.00016 -0.00006 0.00006 -0.00012 -0.00023 0.00005 -0.00014 0.00008 0.00007 0.00009 -0.00016 -0.00010 0.00002 0.00008 0.00099 0.00102 0.00102 0.00073 0.00048 -0.00011 -0.00011 -0.00009 0.00005 0.00164 0.00143 0.00129 0.00169 0.00149 0.00135 0.00149 0.00129 0.00114 0.00139 0.00110 0.00132 0.00142 0.00112 0.00134 0.00157 0.00128 0.00149 -0.00274 -0.00300 -0.00272 -0.00298 -0.00288 -0.00314 -0.00055 -0.00056 -0.00046 -0.00047 -0.00024 -0.00025 0.00010 0.00024 0.00044 0.00058 0.00014 0.00028 3.57070 2.74060 1.87869 2.65023 1.87839 2.33592 2.63951 1.88180 2.64094 1.88262 2.34582 2.35886 2.96343 2.93237 2.94483 2.89482 2.07467 2.86946 2.08964 2.08101 1.90228 1.91020 1.91871 1.90957 1.94064 1.93732 1.85310 1.92962 1.86013 1.94035 1.91358 1.87696 1.85360 1.94831 1.93470 1.93329 1.94701 1.92308 1.91967 1.87787 1.90913 1.88562 2.16459 1.89516 2.22104 2.16595 1.89397 2.22297 2.13977 1.93219 2.21079 0.73079 -1.42507 2.74726 0.06775 3.13980 0.09614 -3.02104 -0.00489 3.10676 -1.15729 0.92075 3.08500 1.00296 3.08100 -1.03794 3.11377 -1.09137 1.07288 -1.08414 3.11446 1.03755 3.03689 0.95230 -1.12461 0.97445 -1.11013 3.09614 2.94966 -0.26436 -1.26317 1.80599 0.84076 -2.37325 -2.54244 0.62458 1.64108 -1.47508 -0.52396 2.64306 2.57284 -0.60020 -1.59918 1.51096 0.44506 -2.72799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000034 0.007888 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.653441e-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 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 10 9 18 12 19 12 13 20 14 21 13 14 10 11 12 13 15 14 16 17 1.8897 1.4504 0.9942 1.4024 0.994 1.2361 1.3968 0.9958 1.3975 0.9962 1.2414 1.2483 1.5681 1.5516 1.5584 1.532 1.0979 1.5184 1.1058 1.1012 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 12 13 14 2 2 2 10 10 11 1 1 1 9 9 13 9 9 9 14 14 16 3 3 4 5 5 7 6 6 8 2 3 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 18 19 20 21 10 11 12 11 12 12 9 13 15 13 15 15 14 16 17 16 17 17 4 9 9 7 10 10 8 11 11 108.9933 109.4292 109.9293 109.4161 111.1926 110.9945 106.1661 110.5625 106.5795 111.1809 109.6342 107.5457 106.1891 111.6469 110.8529 110.7645 111.5459 110.175 109.9924 107.5902 109.3919 108.0513 124.0192 108.5929 127.252 124.0954 108.5113 127.3764 122.6056 110.7049 126.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 18 18 18 19 19 20 20 21 21 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 10 10 11 11 1 1 9 9 15 15 9 9 16 16 17 2 2 2 3 3 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 9 9 9 12 12 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 10 11 12 4 9 7 10 8 11 1 13 15 1 13 15 1 13 15 14 16 17 14 16 17 14 16 17 3 4 3 4 3 4 5 7 5 7 5 7 6 8 6 8 6 41.8145 -81.7092 157.348 3.8402 179.8699 5.5148 -173.0865 -0.2753 178.001 -66.4016 52.6732 176.6835 57.3683 176.4431 -59.5466 178.3206 -62.6046 61.4057 -62.1965 178.3823 59.3717 173.9195 54.4983 -64.5123 55.7423 -63.6789 177.3105 169.16 -14.9745 -72.2186 103.6469 48.3374 -135.7971 -145.6397 35.8179 94.0534 -84.489 -30.0067 151.4509 147.4074 -34.4028 -91.651 86.5388 25.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.51299999999992 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053477 0.000000 4.603396 3.655437 0.000000 5.032569 2.765385 2.265198 0.000000 3.792797 3.946337 3.204202 3.571694 0.000000 5.317274 4.194859 4.485604 4.902198 6.837507 0.000000 2.953923 3.180038 4.622553 4.193407 2.274003 6.977007 0.000000 5.282773 2.957753 3.695546 3.102025 5.887684 2.268409 5.947164 0.000000 2.770920 1.421333 2.420418 2.439931 3.254404 3.766950 3.298011 2.908984 0.000000 1.797289 2.418498 2.924429 3.465686 2.362838 4.927198 2.443106 4.436702 1.549430 0.000000 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0.000000 5.600617 4.359680 0.993989 2.427129 3.771893 5.275202 5.412649 3.512049 3.286680 3.834813 3.740704 1.970352 4.319525 3.962089 3.500563 3.442411 4.807231 5.180474 0.000000 4.671757 4.442121 4.215071 3.647824 0.995848 7.728437 2.435701 6.462618 4.057942 3.259988 5.478313 3.722430 1.972596 6.469421 3.442918 5.601279 5.998800 4.684352 4.424089 0.000000 6.111943 4.585233 5.093919 5.542618 7.628208 0.996245 7.570993 2.403904 4.439836 5.781038 3.271144 4.895400 6.990596 1.967512 6.057020 3.733992 3.425233 5.004060 5.667654 8.414686 0.000000 0.8562513 0.4802550 0.3668650 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 26879 LenC2= 4804 LenP2D= 16278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.95D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1218.08044835119 -1217.54695713035 0.533491220834 -1218.28503584941 -0.738078719059 -1218.37733025246 -0.092294403049 -1218.48330054270 -0.105970290239 -1218.50153206446 -0.018231521762 -1218.50387011651 -0.002338052050 -1218.50421385408 -0.000343737567 -1218.50425409741 -0.000040243327 -1218.50425546477 -0.000001367367 -1218.50413104714 0.000124417629 -1218.50413060322 0.000000443921 -1218.50413129489 -0.000000691667 -1218.50413138080 -0.000000085906 -1218.50413139594 -0.000000015149 -1218.50413139745 -0.000000001506 -1218.50413139760 -0.000000000150 -1218.50413139763 -0.000000000028 -1218.50413139763 -0.000000000002 -1218.50413140 19 1.214944288736e+03 -5.085524401099e+03 1.547630826919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29578061e-01 -1.90573839e-02 -1.91197929e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002216529 -0.036539267 0.003122767 0.000537220 0.028704146 0.019921048 0.002856736 -0.015534272 -0.032771931 -0.002852625 0.018810339 0.020124574 0.004099871 0.018037805 -0.023880553 0.009794537 -0.022431781 -0.021585522 -0.017688225 -0.011941175 0.026292855 0.007628801 0.027047010 0.027649270 0.011454404 -0.013188828 -0.014456084 -0.003350659 0.019177384 -0.021928352 0.006064527 -0.003084477 -0.010899784 -0.002844228 -0.005680262 0.029619394 0.012860042 -0.001283088 0.000976920 -0.024632670 0.000848999 -0.007568844 0.002696770 0.004695361 -0.001661851 0.000821285 -0.002252100 -0.006297563 -0.004606087 -0.007082923 -0.003347349 -0.004995762 -0.017651037 0.003007547 -0.000067519 0.010088415 0.001647363 -0.008829894 0.004667939 0.006282233 0.008836949 0.004591812 0.005753861 0.036539267 0.014644424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.52551723556 -1218.52556978219 -0.000052546632 -1218.52556687211 0.000002910081 -1218.52557055645 -0.000003684342 -1218.52557064798 -0.000000091527 -1218.52557068923 -0.000000041259 -1218.52557069068 -0.000000001443 -1218.52557069103 -0.000000000357 -1218.52557069108 -0.000000000051 -1218.52557069112 -0.000000000040 -1218.52557069 10 1.214074310896e+03 -5.061465373200e+03 1.536201396336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.727865 -18.840188 -18.826666 -18.826492 -18.797633 -18.788656 -18.783580 -18.782788 -10.071739 -10.056570 -10.056361 -10.025476 -10.012549 -9.943439 -9.206472 -7.032542 -7.018700 -7.017981 -1.048042 -1.035952 -1.031837 -0.972975 -0.968527 -0.955404 -0.953153 -0.818239 -0.754529 -0.708679 -0.654931 -0.594935 -0.574208 -0.560065 -0.505803 -0.486820 -0.475635 -0.449501 -0.442165 -0.433989 -0.431026 -0.423546 -0.420981 -0.401950 -0.394908 -0.379641 -0.367360 -0.365850 -0.356043 -0.349653 -0.313715 -0.305034 -0.296516 -0.294073 -0.289215 -0.286622 -0.267271 -0.251383 -0.250057 -0.248245 -0.100476 -0.078258 -0.065704 -0.034400 0.017161 0.023004 0.029433 0.037448 0.081446 0.089895 0.104888 0.112543 0.122433 0.133584 0.144892 0.148265 0.174348 0.180368 0.204853 0.214754 0.223302 0.238363 0.255249 0.281313 0.285075 0.309021 0.329037 0.339197 0.356331 0.362734 0.373994 0.389402 0.395151 0.416811 0.440844 0.451611 0.455638 0.473094 0.484193 0.494120 0.511205 0.524053 0.572499 0.578731 0.590787 0.606998 0.614462 0.627947 0.652959 0.666088 0.675459 0.712949 0.728521 0.735057 0.759627 0.768814 0.778881 0.792613 0.801593 0.809976 0.839852 0.843638 0.869842 0.885746 0.893129 0.913340 0.926927 0.943582 0.947655 0.970835 0.995025 1.027463 1.047985 1.077869 1.125124 1.157779 1.184899 1.245419 1.363274 1.560430 1.590346 1.634269 1.669161 1.703019 1.742248 1.804243 5.880983 5.897873 5.904997 8.706516 22.299784 22.424055 22.448050 22.536937 22.578306 22.619306 41.424470 41.433019 41.463774 41.497853 41.518703 41.542764 41.556232 217.589849 137.017000 29.115884 29.115925 29.115994 29.116681 29.116844 29.116229 29.116776 15.956744 15.956378 15.957535 15.960046 15.956471 15.954204 21.398502 20.479515 20.497304 20.498350 2.505454 2.489573 2.536164 2.598002 2.764861 2.846173 2.856794 2.300525 2.019153 1.929306 1.877103 1.969366 1.978464 1.837354 1.633838 1.365224 1.584090 1.818261 2.104357 1.888839 2.092953 2.274421 1.893334 1.817101 2.076235 1.988396 1.728626 2.238502 2.231550 2.294070 2.306380 2.404530 2.309562 2.390241 2.423170 2.470255 2.414073 2.399384 2.474698 2.460393 2.482261 2.387872 2.319322 2.562938 1.638751 1.717765 1.618480 1.674250 1.866264 2.188183 1.532116 1.853040 2.460642 2.549663 1.865843 2.276183 2.031116 1.383942 1.463818 1.874233 2.260821 1.785053 2.621110 1.634113 1.715959 2.427972 1.853915 2.031300 2.129553 1.939880 1.817374 1.859468 1.702809 2.097754 2.106114 2.332555 2.973343 2.494599 2.951989 2.848846 2.960721 2.255954 2.768276 2.784858 2.474341 2.424532 2.435801 2.546066 2.760675 2.736510 2.880245 2.787680 2.807096 2.764097 2.981794 2.878071 2.826108 2.923556 2.923346 2.866975 2.832908 3.062801 2.887903 2.850148 2.860457 2.943343 2.851027 2.947014 2.918178 2.896735 2.852022 2.863513 2.879088 3.084950 2.986829 2.887076 2.997755 2.974763 2.979404 4.838137 4.872574 5.166919 4.976526 5.219515 5.259678 5.262355 16.526579 16.563982 16.514080 34.799699 57.410633 57.402444 57.398669 57.401063 57.389837 57.382621 105.854528 105.854506 105.851041 105.844786 105.840973 105.840195 105.841685 561.816011 1.214074310896D+03 PT1897.300S 2017-07-16T19:56:24.000+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 Cl O O O O O O O C C C C C C H H H H H H H 0.037892 -0.363453 -0.413894 -0.162848 -0.396440 -0.400607 -0.164744 -0.180656 0.218760 -0.623533 -0.526828 0.136498 0.245590 0.169677 0.342849 0.275264 0.272280 0.349415 0.400832 0.396023 0.387923 0.00000 -18.78866 -18.78358 -18.78279 -10.07174 -10.05657 -10.05636 -10.02548 -10.01255 -9.94344 -9.20647 -7.03254 -7.01870 -7.01798 -1.04804 -1.03595 -1.03184 -0.97297 -0.96853 -0.95540 -0.95315 -0.81824 -0.75453 -0.70868 -0.65493 -0.59494 -0.57421 -0.56007 -0.50580 -0.48682 -0.47564 -0.44950 -0.44217 -0.43399 -0.43103 -0.42355 -0.42098 -0.40195 -0.39491 -0.37964 -0.36736 -0.36585 -0.35604 -0.34965 -0.31372 -0.30503 -0.29652 -0.29407 -0.28921 -0.28662 -0.26727 -0.25138 -0.25006 -0.24825 -0.10048 -0.07826 -0.06570 -0.03440 0.01716 0.02300 0.02943 0.03745 0.08145 0.08989 0.10489 0.11254 0.12243 0.13358 0.14489 0.14827 0.17435 0.18037 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0.23076 -0.05324 0.00351 -0.16021 -0.30637 -0.06567 0.04157 0.00672 -0.01160 -0.01254 -0.03641 -0.00937 0.04279 0.00057 -0.01580 0.03020 -0.06264 0.00138 -0.00793 0.00031 0.00009 -0.00105 -0.00322 0.00131 -0.00727 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22400 0.97463 1.01109 1.08863 0.92814 1.80305 1.78097 1.80292 0.22730 0.22953 0.22738 0.92656 0.64070 0.92452 0.96799 0.53977 0.95879 1.13235 0.85938 0.94717 0.92677 1.32053 1.11009 1.00999 0.49187 0.30294 0.29876 1.13234 0.85939 0.95056 0.89239 1.26916 1.08378 1.09758 0.50781 0.30884 0.33447 1.13256 0.85907 0.98271 0.85324 1.01194 1.19164 1.16481 0.34876 0.31234 0.31571 1.13237 0.85936 0.95516 0.88980 1.15025 1.08613 1.20783 0.37576 0.30860 0.44322 1.13238 0.85935 0.95610 0.88926 1.01054 1.18566 1.24586 0.22552 0.41694 0.49071 1.13257 0.85909 0.98383 0.84613 1.14803 1.18367 1.03465 0.35187 0.38266 0.25093 1.13255 0.85913 0.97920 0.85509 1.28046 1.06049 1.03226 0.43511 0.22560 0.35183 1.17449 0.81390 0.74397 0.49430 0.87313 0.87749 0.75235 0.00108 0.11175 -0.05361 1.17447 0.81387 0.72323 0.81935 0.88391 0.70055 0.97211 0.08971 0.09930 0.29744 1.17422 0.81412 0.72691 0.65776 0.83093 0.94125 0.92795 0.05462 0.18496 0.18318 1.17465 0.81386 0.80701 0.22539 0.72603 0.90888 0.79064 0.17395 0.12520 0.06694 1.17463 0.81391 0.80637 0.20852 0.83915 0.78002 0.81300 0.12889 0.08487 0.09658 1.17468 0.81393 0.81120 0.23202 0.85865 0.82381 0.73685 0.10790 0.06802 0.16354 0.50357 0.15812 0.50170 0.22674 0.50378 0.21990 0.47713 0.16415 0.46924 0.13521 0.46794 0.13492 0.47125 0.14391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O O O C C C C C C H H H H H H H 0.000182 -0.399854 -0.436315 -0.172779 -0.408489 -0.412304 -0.173420 -0.211724 0.211170 -0.573947 -0.495898 0.187466 0.254062 0.209414 0.338316 0.271563 0.276318 0.358715 0.395546 0.397144 0.384836 0.00000 1.71808706e-01 -4.52848137e-02 -1.47760768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4367 -0.1151 -3.7557 3.7828 -75.8682 -86.6059 -90.6653 -9.7751 2.1933 -7.1897 8.5116 -2.2261 -6.2855 -9.7751 2.1933 -7.1897 61.8798 76.7971 18.7618 -3.3885 39.9363 6.3949 15.6303 16.2132 -3.7043 -11.6518 -1627.7991 -1043.9248 -379.5208 -237.0613 78.9368 -59.3931 -105.9302 13.1491 -46.5952 -558.3565 -447.0776 -233.0557 -5.7182 -3.9941 -18.5244 0 -1218.5255707 5.163E-9 4.766E-5 6.3281707,-1.6550481,-4.6731227,-7.267513,1.6306702,-5.3453695 C01 [X(C6H7Cl1O7)] 0.1718087 -0.0452848 -1.4776077 @ -0.000037343 0.000063279 0.000014911 -0.000041142 -0.000040285 -0.000116955 -0.000019030 -0.000024705 0.000015831 -0.000037053 -0.000034456 -0.000050730 -0.000009955 -0.000018924 0.000081280 0.000044713 -0.000020606 0.000009382 0.000024220 -0.000016430 0.000005412 0.000030417 -0.000017403 0.000000574 -0.000051225 0.000052194 0.000193399 -0.000091526 -0.000122973 -0.000014947 0.000030278 0.000081476 -0.000043000 0.000032263 0.000008841 0.000062787 0.000049090 0.000048025 -0.000081598 -0.000022686 0.000019821 -0.000015243 0.000009786 0.000012477 0.000012139 0.000004901 -0.000018819 0.000012618 -0.000000118 -0.000016125 -0.000020685 0.000046304 0.000049294 -0.000011686 0.000021664 0.000006605 -0.000019832 0.000023329 -0.000015773 -0.000029270 -0.000006884 0.000004487 -0.000004387 219.51299999999992 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131161 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7ClO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.51299999999992 0 1 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13561.inp" -scrdir="/scratch/" chk=000131161-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 000131161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000061 0.032404 0.009301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.472951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.6640793578 162 376 162 58 58 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 21 21 21 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 0 219.51299999999992 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241629 0.000000 4.662294 3.626310 0.000000 5.091223 2.758120 2.331247 0.000000 3.926691 3.894203 3.418602 3.267830 0.000000 5.153778 3.955764 4.571408 5.165428 6.904531 0.000000 3.080482 3.148114 4.812980 4.043754 2.331544 6.802669 0.000000 5.478096 3.290033 3.087998 3.259494 5.758483 2.321873 6.104685 0.000000 2.832173 1.450433 2.406061 2.507745 3.267142 3.693163 3.320204 2.954727 0.000000 1.889691 2.491403 2.970293 3.392595 2.378438 4.924813 2.489349 4.452627 1.568092 0.000000 3.168827 2.474677 2.808672 3.650185 4.598150 2.399822 4.695584 2.475363 1.551649 2.564312 0.000000 4.209926 2.406448 1.402447 1.236138 3.040127 4.369449 3.892897 2.770788 1.558389 2.506409 2.565845 0.000000 2.768289 2.929809 3.698507 3.375889 1.396829 6.205444 1.241351 5.400704 2.564814 1.531994 3.929436 2.991125 0.000000 4.596463 2.992602 3.263645 3.795635 5.668292 1.397486 5.792964 1.248258 2.538473 3.917911 1.518449 2.989521 5.102041 0.000000 2.435797 3.437751 2.667389 3.774344 2.458681 5.197409 3.310652 4.716335 2.211308 1.097870 2.814562 2.755690 2.178280 4.193127 0.000000 3.463053 3.425909 2.521170 4.049559 4.647189 2.899404 5.169150 2.955658 2.194090 2.762648 1.105828 2.842869 4.216228 2.131534 2.560393 0.000000 2.718627 2.732845 3.849336 4.547595 5.131763 2.447881 4.812179 3.301569 2.188280 2.839680 1.101180 3.520312 4.229450 2.151428 3.210973 1.786089 0.000000 2.690150 0.994221 4.375239 3.671292 4.157983 4.288563 2.903805 4.090917 2.007705 2.540134 2.831636 3.255154 2.946839 3.563746 3.585445 3.781009 2.707048 0.000000 5.600617 4.359680 0.993989 2.427129 3.771892 5.275203 5.412649 3.512050 3.286681 3.834813 3.740705 1.970353 4.319524 3.962090 3.500563 3.442411 4.807232 5.180474 0.000000 4.671757 4.442121 4.215071 3.647823 0.995847 7.728437 2.435700 6.462618 4.057941 3.259988 5.478313 3.722430 1.972596 6.469421 3.442917 5.601278 5.998799 4.684351 4.424088 0.000000 6.111943 4.585233 5.093919 5.542619 7.628208 0.996245 7.570993 2.403904 4.439836 5.781038 3.271144 4.895400 6.990596 1.967512 6.057021 3.733993 3.425233 5.004061 5.667655 8.414686 0.000000 C6H7ClO7 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 0 219.51299999999992 AuxInfo=1/0/N:11,14,10,13,12,9,1,6,8,5,7,3,4,2/CRV:2.3,4.3,5.3,9.1,11.1,13.1/rA:21ClOOO1OOO1O1CCCC3C3C3HHHHHHH/rB:;;;;;;;s2;s1s9;s9;s3s4s9;s5s7s10;s6s8s11;s10;s11;s11;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8562513 0.4802550 0.3668650 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= 26879 LenC2= 4804 LenP2D= 16278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.95D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1218.11592807563 -1217.39529775552 0.720630320115 -1218.01192626374 -0.616628508219 -1218.41649358885 -0.404567325117 -1218.44286122590 -0.026367637048 -1218.51943025469 -0.076569028786 -1218.52445907332 -0.005028818630 -1218.52546591587 -0.001006842549 -1218.52560036405 -0.000134448184 -1218.52562021076 -0.000019846705 -1218.52562230594 -0.000002095187 -1218.52553257837 0.000089727573 -1218.52553272449 -0.000000146119 -1218.52553263668 0.000000087807 -1218.52553275012 -0.000000113434 -1218.52553276040 -0.000000010287 -1218.52553276068 -0.000000000271 -1218.52553276066 0.000000000015 -1218.52553276069 -0.000000000032 -1218.52553276 19 1.214074566713e+03 -5.061465895758e+03 1.536201716927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.14D-15 1.52D-09 XBig12= 1.68D+02 3.67D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.14D-15 1.52D-09 XBig12= 1.06D+02 1.92D+00. 63 vectors produced by pass 2 Test12= 9.14D-15 1.52D-09 XBig12= 3.90D-01 7.16D-02. 63 vectors produced by pass 3 Test12= 9.14D-15 1.52D-09 XBig12= 3.33D-04 1.54D-03. 57 vectors produced by pass 4 Test12= 9.14D-15 1.52D-09 XBig12= 8.98D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 9.14D-15 1.52D-09 XBig12= 7.04D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.52D-09 XBig12= 2.05D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.487 -1.900 110.139 3.253 0.790 76.796 134.155 2.814 219.505 14.358 -2.944 162.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.800S 2017-07-16T20:00:02.000+02:00 -100.72785 -18.84019 -18.82666 -18.82649 -18.79763 -18.78866 -18.78357 -18.78278 -10.07174 -10.05656 -10.05636 -10.02547 -10.01254 -9.94344 -9.20646 -7.03253 -7.01869 -7.01797 -1.04804 -1.03595 -1.03183 -0.97297 -0.96853 -0.95540 -0.95315 -0.81823 -0.75452 -0.70868 -0.65493 -0.59493 -0.57421 -0.56006 -0.50580 -0.48682 -0.47563 -0.44950 -0.44217 -0.43399 -0.43103 -0.42354 -0.42098 -0.40195 -0.39491 -0.37964 -0.36736 -0.36585 -0.35604 -0.34965 -0.31372 -0.30503 -0.29651 -0.29407 -0.28921 -0.28662 -0.26727 -0.25138 -0.25005 -0.24824 -0.10048 -0.07826 -0.06570 -0.03440 0.01716 0.02300 0.02943 0.03745 0.08144 0.08990 0.10489 0.11254 0.12243 0.13358 0.14489 0.14827 0.17436 0.18039 0.20485 0.21478 0.22329 0.23839 0.25526 0.28129 0.28506 0.30903 0.32900 0.33919 0.35633 0.36273 0.37399 0.38941 0.39518 0.41680 0.44088 0.45163 0.45565 0.47306 0.48421 0.49413 0.51122 0.52406 0.57249 0.57872 0.59079 0.60700 0.61448 0.62796 0.65297 0.66609 0.67546 0.71295 0.72851 0.73505 0.75963 0.76882 0.77888 0.79262 0.80160 0.80995 0.83984 0.84364 0.86983 0.88574 0.89312 0.91335 0.92693 0.94360 0.94766 0.97083 0.99503 1.02747 1.04800 1.07788 1.12511 1.15777 1.18490 1.24541 1.36328 1.56042 1.59031 1.63426 1.66918 1.70303 1.74226 1.80424 5.88100 5.89785 5.90501 8.70653 22.29979 22.42406 22.44805 22.53694 22.57831 22.61931 41.42447 41.43302 41.46378 41.49785 41.51871 41.54277 41.55623 217.58986 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 Cl O O O O O O O C C C C C C H H H H H H H 0.000170 -0.399853 -0.436336 -0.172764 -0.408479 -0.412298 -0.173378 -0.211708 0.211390 -0.573932 -0.495841 0.187371 0.253956 0.209347 0.338304 0.271536 0.276293 0.358703 0.395547 0.397140 0.384835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O O O O O C C C C C C 0.000170 -0.041150 -0.040789 -0.172764 -0.011339 -0.027463 -0.173378 -0.211708 0.211390 -0.235628 0.051987 0.187371 0.253956 0.209347 0.00000 -1.87018858e-01 1.42701227e-01 -1.46955252e+00 9.84865685e+01 -1.90031597e+00 1.10138995e+02 3.25332100e+00 7.89527757e-01 7.67960699e+01 -9.8639 -7.3153 -4.9907 -0.0025 -0.0021 -0.0016 27.3129 39.3404 53.2764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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