Gaussian 09 GINC-KIMIK2104 CBGUSER 000136479 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.0540191999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28778.inp" -scrdir="/scratch/" chk=000136479.chk nprocshared=8 mem=21GB #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 000136479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 10 14 15 11 16 17 12 18 19 13 20 21 1.3513 1.3499 1.3498 1.3513 1.3497 1.3498 1.4209 1.4213 1.5211 1.0963 1.0963 1.5212 1.0963 1.0963 1.5111 1.0964 1.0965 1.5111 1.0964 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 7 10 10 14 7 7 7 11 11 16 8 8 8 12 12 18 9 9 9 13 13 20 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 2 3 10 3 10 10 5 6 11 6 11 11 111.5491 108.8359 109.5092 109.5397 110.0595 110.101 108.7831 108.8353 109.5015 109.5303 110.0632 110.1032 108.7948 112.1737 109.6165 109.3965 109.819 109.7716 105.8667 112.174 109.6219 109.3981 109.8237 109.7667 105.8594 107.6809 107.6826 110.5533 108.0414 111.3571 111.365 107.683 107.6791 110.5507 108.0411 111.3651 111.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 14 15 11 16 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -179.9989 59.6473 -59.576 -179.999 59.6477 -59.5795 -179.3399 -57.0676 58.6031 -59.3264 62.9459 178.6166 60.5841 -177.1436 -61.4729 -179.3441 -57.0619 58.6039 -59.3382 62.944 178.6098 60.5905 -177.1273 -61.4615 -177.996 -58.3332 62.3339 59.8469 179.5097 -59.8233 -56.153 63.5098 -175.8231 -177.9959 -58.3269 62.3426 59.8367 179.5056 -59.8249 -56.1541 63.5148 -175.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 4465 NPrTT= 23302 LenC2= 3771 LenP2D= 12828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00486 0.00555 0.00619 0.01408 0.01415 0.03686 0.03737 0.04983 0.05001 0.05625 0.05663 0.05667 0.05846 0.08140 0.08237 0.08276 0.08278 0.08377 0.08585 0.10949 0.11094 0.12192 0.12207 0.13428 0.13431 0.21533 0.21940 0.21963 0.23440 0.23797 0.24663 0.25000 0.25000 0.25000 0.25000 0.26287 0.29931 0.30257 0.31035 0.31240 0.33786 0.34071 0.34081 0.34083 0.34094 0.34097 0.34104 0.34889 0.39301 0.42295 0.43892 0.51931 0.54747 0.55050 0.55070 0.55076 RFO step: Lambda=-1.97232662D-07. 1 2 3 0.00201805 0.00000259 0.00000000 0.00000217 0.00000027 0.00000027 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 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.67029 2.68382 2.68369 2.67029 2.68381 2.68369 2.77044 2.77044 2.90244 2.09779 2.09771 2.90244 2.09779 2.09771 2.85951 2.08474 2.08468 2.85951 2.08474 2.08468 1.95867 1.83718 1.92818 1.92823 1.93690 1.93702 1.89631 1.83718 1.92818 1.92823 1.93690 1.93702 1.89631 1.96555 1.91424 1.91503 1.89164 1.89168 1.88375 1.96555 1.91424 1.91503 1.89164 1.89168 1.88375 1.85929 1.85928 1.95693 1.85060 1.96479 1.96482 1.85929 1.85928 1.95693 1.85060 1.96480 1.96481 -3.14005 1.05105 -1.04781 -3.14006 1.05104 -1.04782 -3.13689 -1.02879 1.03760 -1.05059 1.05751 3.12389 1.05989 -3.11520 -1.04882 -3.13690 -1.02880 1.03758 -1.05060 1.05750 3.12388 1.05988 -3.11521 -1.04883 -3.13972 -1.04345 1.04720 1.02247 3.11874 -1.07380 -1.01770 1.07857 -3.11397 -3.13971 -1.04344 1.04721 1.02247 3.11875 -1.07379 -1.01769 1.07858 -3.11396 -0.00015 0.00000 0.00001 -0.00015 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00005 -0.00003 0.00004 0.00005 0.00010 0.00002 0.00003 0.00010 0.00002 0.00003 0.00003 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00031 -0.00011 -0.00010 -0.00031 -0.00010 -0.00010 0.00015 0.00015 0.00010 0.00002 0.00003 0.00010 0.00002 0.00003 0.00004 0.00006 0.00009 0.00004 0.00006 0.00009 -0.00020 -0.00029 0.00002 0.00003 0.00010 0.00005 0.00008 -0.00029 0.00002 0.00003 0.00010 0.00005 0.00008 0.00000 0.00014 0.00006 -0.00005 -0.00007 -0.00009 0.00000 0.00014 0.00006 -0.00005 -0.00007 -0.00009 0.00001 -0.00001 0.00018 -0.00010 -0.00006 -0.00002 0.00001 -0.00001 0.00018 -0.00010 -0.00007 -0.00002 -0.00004 0.00000 -0.00014 -0.00004 0.00000 -0.00014 -0.00054 -0.00051 -0.00050 -0.00064 -0.00060 -0.00059 -0.00043 -0.00040 -0.00039 -0.00054 -0.00051 -0.00050 -0.00064 -0.00060 -0.00059 -0.00043 -0.00040 -0.00039 -0.00051 -0.00042 -0.00061 -0.00066 -0.00057 -0.00076 -0.00048 -0.00039 -0.00058 -0.00051 -0.00043 -0.00062 -0.00066 -0.00057 -0.00076 -0.00048 -0.00040 -0.00059 -0.00023 0.00009 0.00011 -0.00023 0.00009 0.00011 0.00008 0.00008 -0.00020 0.00003 0.00006 -0.00020 0.00003 0.00006 0.00025 0.00001 0.00000 0.00025 0.00001 0.00000 0.00014 -0.00001 0.00007 0.00007 -0.00002 -0.00003 -0.00008 -0.00001 0.00007 0.00007 -0.00002 -0.00003 -0.00008 -0.00009 0.00013 -0.00010 -0.00003 -0.00006 0.00017 -0.00009 0.00013 -0.00010 -0.00003 -0.00006 0.00017 0.00013 0.00014 -0.00017 0.00020 -0.00013 -0.00012 0.00013 0.00014 -0.00017 0.00020 -0.00013 -0.00012 -0.00029 -0.00030 -0.00029 -0.00029 -0.00030 -0.00029 -0.00127 -0.00128 -0.00106 -0.00120 -0.00121 -0.00099 -0.00133 -0.00134 -0.00112 -0.00127 -0.00127 -0.00105 -0.00120 -0.00121 -0.00099 -0.00133 -0.00134 -0.00112 -0.00059 -0.00064 -0.00055 -0.00067 -0.00072 -0.00064 -0.00082 -0.00087 -0.00079 -0.00059 -0.00064 -0.00056 -0.00067 -0.00072 -0.00064 -0.00082 -0.00088 -0.00079 -0.00054 -0.00002 0.00001 -0.00054 -0.00001 0.00001 0.00023 0.00023 -0.00010 0.00006 0.00010 -0.00010 0.00006 0.00010 0.00028 0.00007 0.00009 0.00028 0.00007 0.00009 -0.00006 -0.00030 0.00009 0.00010 0.00008 0.00002 0.00001 -0.00030 0.00009 0.00010 0.00008 0.00002 0.00001 -0.00010 0.00027 -0.00004 -0.00007 -0.00013 0.00007 -0.00010 0.00027 -0.00004 -0.00007 -0.00013 0.00007 0.00013 0.00013 0.00000 0.00010 -0.00019 -0.00014 0.00013 0.00013 0.00001 0.00010 -0.00020 -0.00014 -0.00034 -0.00030 -0.00043 -0.00033 -0.00030 -0.00043 -0.00181 -0.00178 -0.00156 -0.00184 -0.00181 -0.00158 -0.00177 -0.00174 -0.00151 -0.00181 -0.00178 -0.00155 -0.00184 -0.00181 -0.00158 -0.00176 -0.00173 -0.00151 -0.00110 -0.00106 -0.00117 -0.00133 -0.00129 -0.00139 -0.00130 -0.00126 -0.00137 -0.00110 -0.00107 -0.00118 -0.00133 -0.00129 -0.00140 -0.00131 -0.00127 -0.00138 2.66975 2.68380 2.68370 2.66975 2.68380 2.68370 2.77067 2.77066 2.90234 2.09785 2.09781 2.90234 2.09785 2.09781 2.85979 2.08481 2.08477 2.85979 2.08481 2.08477 1.95861 1.83688 1.92827 1.92833 1.93698 1.93704 1.89632 1.83689 1.92827 1.92833 1.93698 1.93704 1.89632 1.96545 1.91451 1.91499 1.89156 1.89155 1.88382 1.96545 1.91451 1.91499 1.89156 1.89155 1.88382 1.85942 1.85941 1.95694 1.85071 1.96460 1.96467 1.85942 1.85941 1.95694 1.85071 1.96460 1.96467 -3.14039 1.05075 -1.04824 -3.14040 1.05074 -1.04825 -3.13870 -1.03057 1.03604 -1.05243 1.05570 3.12231 1.05812 -3.11693 -1.05032 -3.13871 -1.03058 1.03603 -1.05244 1.05569 3.12230 1.05811 -3.11695 -1.05034 -3.14082 -1.04451 1.04603 1.02115 3.11745 -1.07519 -1.01900 1.07731 -3.11534 -3.14082 -1.04451 1.04603 1.02115 3.11745 -1.07519 -1.01900 1.07731 -3.11533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000032 0.006101 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.086655e-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 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 10 14 15 11 16 17 12 18 19 13 20 21 1.4131 1.4202 1.4201 1.4131 1.4202 1.4201 1.4661 1.4661 1.5359 1.1101 1.1101 1.5359 1.1101 1.1101 1.5132 1.1032 1.1032 1.5132 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 7 10 10 14 7 7 7 11 11 16 8 8 8 12 12 18 9 9 9 13 13 20 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 2 3 10 3 10 10 5 6 11 6 11 11 112.2236 105.2628 110.4767 110.4793 110.9763 110.983 108.6508 105.2629 110.4768 110.4793 110.9763 110.9829 108.6508 112.6177 109.678 109.7233 108.3828 108.3851 107.9307 112.6177 109.678 109.7232 108.3828 108.3852 107.9307 106.5294 106.5289 112.1239 106.0317 112.5744 112.5757 106.5295 106.5289 112.1239 106.0317 112.5747 112.5755 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 7 7 7 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 14 15 11 16 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -179.9118 60.2208 -60.0351 -179.9122 60.2204 -60.0356 -179.7303 -58.9452 59.4499 -60.1944 60.5908 178.9859 60.7271 -178.4877 -60.0927 -179.731 -58.9458 59.4492 -60.195 60.5902 178.9852 60.7264 -178.4884 -60.0934 -179.8926 -59.7854 60.0 58.5833 178.6905 -61.5242 -58.3097 61.7975 -178.4171 -179.8923 -59.7848 60.0005 58.5835 178.691 -61.5237 -58.3094 61.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0540191999999 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180888 0.000000 2.180793 2.184635 0.000000 9.488403 8.750333 8.762253 0.000000 8.750483 7.840151 7.581314 2.180782 0.000000 8.762424 7.581315 7.937266 2.180760 2.184539 0.000000 4.747480 4.193271 4.209370 4.747784 4.193696 4.209789 0.000000 3.701256 2.888841 2.925853 5.999675 5.109096 5.141204 1.420880 0.000000 5.999789 5.108993 5.141095 3.701240 2.888847 2.925881 1.421323 2.350021 0.000000 2.354428 2.364635 2.364627 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0.26359 -0.78934 -0.04934 0.78007 -0.67297 -0.74141 0.55752 -1.16511 -0.53565 -1.48042 0.48004 -0.56028 0.46812 -1.77517 0.19312 -0.06781 -1.19167 0.46890 0.24522 0.08291 -0.34903 0.17344 -0.23892 -0.16614 -0.17571 -0.07861 0.05618 -0.06544 0.05977 -0.09974 0.09277 0.01018 0.01740 -0.04037 0.01191 -0.01672 0.00552 0.00581 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13096 0.86127 1.02942 0.89590 1.23194 1.30011 1.40949 0.36517 0.42048 0.49456 1.13096 0.86129 1.02877 0.89626 1.41679 1.30017 1.22586 0.49170 0.41560 0.37432 1.13096 0.86128 1.02888 0.89583 1.41530 1.32232 1.20517 0.49056 0.43047 0.36013 1.13096 0.86127 1.02942 0.89589 1.23197 1.30009 1.40949 0.36518 0.42046 0.49457 1.13096 0.86129 1.02877 0.89622 1.41679 1.30016 1.22593 0.49167 0.41553 0.37428 1.13096 0.86128 1.02887 0.89584 1.41529 1.32235 1.20515 0.49057 0.43050 0.36013 1.13226 0.85947 0.93724 0.90016 0.95031 1.13830 1.36811 0.12538 0.37001 0.46612 1.17430 0.81422 0.74410 0.59466 0.77345 0.87120 0.98503 0.00430 0.10102 0.19611 1.17430 0.81422 0.74410 0.59481 0.77331 0.87110 0.98503 0.00441 0.10105 0.19605 1.17415 0.81418 0.72931 0.62800 0.84735 0.90784 0.97257 0.06895 0.13861 0.24754 1.17415 0.81418 0.72931 0.62798 0.84734 0.90785 0.97259 0.06893 0.13861 0.24755 1.17467 0.81392 0.82716 0.20027 0.88568 0.76853 0.71021 0.08452 0.07847 0.07588 1.17467 0.81392 0.82716 0.20019 0.88572 0.76855 0.71024 0.08452 0.07846 0.07588 0.51995 0.26486 0.51984 0.26416 0.51996 0.26476 0.51982 0.26415 0.50813 0.23120 0.50827 0.23190 0.50813 0.23115 0.50827 0.23190 0.0013 0.7721 0.0008 0.7721 -98.4757 -73.8590 -73.9151 -0.0014 0.0948 -0.0006 -16.3925 8.2243 8.1682 -0.0014 0.0948 -0.0006 0.0079 -2.7799 -0.0004 0.0031 11.1258 0.0117 0.0027 3.3724 -0.0008 -0.0717 -5339.1828 -268.7804 -225.4537 -0.0109 -1.3323 -0.0001 -0.0023 1.6019 -0.0015 -846.5451 -847.2347 -78.6360 -0.0086 -1.3937 -0.0025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0540191999999 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270609 0.000000 2.270546 2.268888 0.000000 9.587030 8.970854 8.967189 0.000000 8.970850 8.171934 7.853129 2.270608 0.000000 8.967194 7.853136 8.176656 2.270548 2.268888 0.000000 4.814089 4.296441 4.294130 4.814090 4.296437 4.294136 0.000000 3.792640 2.979279 2.981286 6.141590 5.291337 5.291038 1.466051 0.000000 6.141590 5.291339 5.291035 3.792640 2.979277 2.981289 1.466052 2.434018 0.000000 2.428378 2.440642 2.440601 7.176958 6.583618 6.579784 2.386174 1.535906 3.733524 0.000000 7.176958 6.583621 6.579782 2.428378 2.440642 2.440601 2.386175 3.733524 1.535906 4.757648 0.000000 1.413055 1.420217 1.420147 8.577086 7.787662 7.786993 3.764501 2.537000 4.960539 1.513189 6.148722 0.000000 8.577086 7.787666 7.786989 1.413056 1.420213 1.420150 3.764501 4.960539 2.537000 6.148721 1.513188 7.465265 0.000000 4.123152 3.360539 2.688620 6.402534 5.186003 5.568320 2.126099 1.110102 2.706318 2.193641 4.087936 2.812938 5.158585 0.000000 4.124986 2.691125 3.370683 6.401688 5.561731 5.182728 2.126099 1.110060 2.704872 2.193693 4.088125 2.817182 5.155811 1.803531 0.000000 6.402531 5.186003 5.568314 4.123156 3.360540 2.688627 2.126099 2.706315 1.110102 4.087932 2.193641 5.158582 2.812943 3.085914 2.501198 0.000000 6.401691 5.561738 5.182728 4.124981 2.691117 3.370681 2.126099 2.704877 1.110060 4.088130 2.193693 5.155814 2.817176 2.501206 3.081329 1.803531 0.000000 2.666193 3.369145 2.701249 7.169409 6.607453 6.900993 2.612079 2.171905 3.995352 1.103196 4.815628 2.135342 6.250191 2.531412 3.101338 4.601452 4.239248 0.000000 2.664125 2.703426 3.369036 7.174737 6.907317 6.601551 2.617003 2.172463 3.998291 1.103165 4.821581 2.135349 6.253084 3.101770 2.528947 4.238653 4.604305 1.784200 0.000000 7.169416 6.607458 6.900995 2.666193 3.369143 2.701242 2.612087 3.995355 2.171906 4.815632 1.103196 6.250196 2.135341 4.601458 4.239244 2.531409 3.101339 4.948972 4.624558 0.000000 7.174732 6.907316 6.601546 2.664123 2.703433 3.369037 2.616997 3.998289 2.172463 4.821577 1.103166 6.253081 2.135350 4.238657 4.604299 3.101770 2.528951 4.624550 4.964591 1.784199 0.000000 2.3207721 0.1883899 0.1877468 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= 140 140 140 140 140 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 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= 4465 NPrTT= 23302 LenC2= 3723 LenP2D= 12646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -906.554321625398 -906.601845007849 -0.047523382451 -906.787089216467 -0.185244208618 -906.792651359886 -0.005562143419 -906.795041714099 -0.002390354213 -906.795170945340 -0.000129231242 -906.795173568833 -0.000002623493 -906.795263054214 -0.000089485381 -906.795263150012 -0.000000095798 -906.795263154840 -0.000000004828 -906.795263177255 -0.000000022416 -906.795263177554 -0.000000000299 -906.795263177571 -0.000000000017 -906.795263178 13 9.042155177231e+02 -3.876967062116e+03 1.200453984134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04552129e-04 3.03765766e-01 3.11242106e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 9 9 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.043507326 0.031375152 -0.001797147 -0.005862589 -0.036413853 -0.043061515 -0.006973419 -0.033057925 0.045494575 0.043526182 0.031399798 0.001802824 0.005864474 -0.036480192 0.043149467 0.006974163 -0.033054708 -0.045496669 0.000242252 0.032997130 0.000000295 -0.012480135 -0.008047733 0.000353965 0.012308448 -0.007859776 -0.000315177 0.008872069 0.009093180 -0.000672975 -0.008939398 0.009093635 0.000704829 0.046041939 0.035012114 -0.000540008 -0.046033108 0.035034401 0.000429214 -0.001710008 -0.008207894 0.007300358 -0.001694277 -0.008061987 -0.007164440 0.001699322 -0.008221011 -0.007317950 0.001683499 -0.008046971 0.007140331 -0.001813076 0.000857789 0.005378376 -0.001959973 0.000870343 -0.005327522 0.001811966 0.000850988 -0.005394333 0.001948996 0.000867522 0.005333502 0.046041939 0.021001232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.819987229290 -906.820033963040 -0.000046733750 -906.820033136323 0.000000826717 -906.820034603999 -0.000001467676 -906.820034611308 -0.000000007309 -906.820034612399 -0.000000001091 -906.820034612495 -0.000000000096 -906.820034612492 0.000000000003 -906.820034612 8 9.029525938242e+02 -3.831292884222e+03 1.178669070205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 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 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 -24.314689 -24.314689 -24.314176 -24.314175 -24.314170 -24.314168 -18.798313 -10.163792 -10.163789 -9.981719 -9.981707 -9.952714 -9.952708 -1.199005 -1.199004 -1.123042 -1.123042 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2.339477 2.531051 2.279442 1.249892 2.161396 2.378531 2.866406 3.258428 3.301625 3.377340 3.182725 3.027889 2.895194 2.907240 3.071073 2.908442 3.024571 3.094834 3.278428 3.153405 3.398242 3.144539 3.148198 3.330976 3.202654 2.846495 2.923386 3.133932 3.289236 2.703968 3.259497 3.406784 3.150309 3.388745 3.362969 2.927822 2.901365 2.992815 3.007261 2.874219 5.145903 6.300203 6.315145 6.346534 6.383289 6.444416 6.433443 57.391647 57.391839 57.396569 57.409294 57.383913 57.382273 105.846299 135.442844 135.440545 135.437535 135.435682 135.434934 135.434586 9.029525938242D+02 PT435.100S 2017-07-10T18:32:53.000+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 F F F F F F O C C C C C C H H H H H H H H -0.139305 -0.141720 -0.140905 -0.139302 -0.141619 -0.140947 -0.247363 -0.258393 -0.258394 -0.528488 -0.528493 0.380692 0.380672 0.215194 0.215994 0.215286 0.216032 0.260672 0.259833 0.260724 0.259833 0.00000 -24.31417 -18.79831 -10.16379 -10.16379 -9.98172 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13103 0.86123 1.03181 0.90985 1.23133 1.27239 1.40566 0.39252 0.42624 0.49989 1.13103 0.86125 1.03102 0.91078 1.40897 1.29494 1.20466 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0.50381 0.23168 0.50388 0.23161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F O C C C C C C H H H H H H H H -0.161961 -0.170076 -0.169975 -0.161962 -0.170073 -0.169977 -0.271918 -0.247595 -0.247595 -0.491656 -0.491656 0.407479 0.407479 0.220409 0.220308 0.220410 0.220308 0.264511 0.264515 0.264512 0.264514 0.00000 -2.81232577e-07 3.32219886e-01 9.40841419e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.8444 0.0000 0.8444 -105.2347 -73.5607 -74.1907 0.0000 0.0084 0.0000 -20.9060 10.7680 10.1380 0.0000 0.0084 0.0000 0.0044 -9.8512 -0.0030 0.0011 10.2621 -0.0009 0.0011 1.2788 -0.0012 0.0517 -5717.3836 -280.2760 -237.9823 -0.0013 -4.1535 -0.0003 -0.0007 -2.9707 -0.0001 -893.0310 -891.2816 -81.0987 -0.0003 -1.3430 -0.0002 0 -906.8200346 6.587E-9 6.597E-5 -15.5430942,8.0057322,7.537362,-0.0000259,0.0062498,-0.0000048 C01 [X(C6H8F6O1)] -0.0000003 0.3322199 0.0000094 @ 0.000125020 -0.000084722 0.000005838 0.000016096 0.000005990 -0.000012642 0.000018118 -0.000007773 0.000016493 -0.000125193 -0.000084956 -0.000005757 -0.000015996 0.000005308 0.000013858 -0.000018207 -0.000007165 -0.000015508 0.000000377 0.000046061 -0.000000067 -0.000021578 0.000047289 -0.000001711 0.000021520 0.000047394 0.000001888 0.000184367 0.000043984 0.000016827 -0.000184680 0.000043997 -0.000016416 -0.000251283 0.000040394 -0.000013917 0.000251629 0.000040682 0.000011334 -0.000005382 -0.000034750 0.000025635 -0.000019692 -0.000046801 -0.000025711 0.000005318 -0.000034738 -0.000025670 0.000019590 -0.000046653 0.000025578 -0.000034639 0.000008727 0.000025375 -0.000008874 0.000004519 -0.000029953 0.000034616 0.000008783 -0.000025457 0.000008873 0.000004431 0.000029983 202.0540191999999 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000136479 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8F6O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.0540191999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13681.inp" -scrdir="/scratch/" chk=000136479-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 000136479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000066 0.014333 0.006670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.778053e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.8512231675 146 344 146 53 53 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 0 202.0540191999999 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270609 0.000000 2.270545 2.268888 0.000000 9.587030 8.970854 8.967189 0.000000 8.970850 8.171934 7.853129 2.270608 0.000000 8.967193 7.853135 8.176655 2.270549 2.268888 0.000000 4.814089 4.296440 4.294130 4.814090 4.296437 4.294135 0.000000 3.792640 2.979279 2.981286 6.141590 5.291337 5.291038 1.466051 0.000000 6.141589 5.291339 5.291034 3.792641 2.979277 2.981289 1.466052 2.434018 0.000000 2.428378 2.440641 2.440601 7.176958 6.583618 6.579784 2.386174 1.535905 3.733524 0.000000 7.176958 6.583620 6.579781 2.428378 2.440642 2.440601 2.386175 3.733524 1.535906 4.757648 0.000000 1.413054 1.420217 1.420146 8.577086 7.787663 7.786993 3.764501 2.537000 4.960539 1.513189 6.148722 0.000000 8.577086 7.787666 7.786989 1.413056 1.420213 1.420150 3.764502 4.960540 2.537000 6.148721 1.513189 7.465266 0.000000 4.123151 3.360538 2.688620 6.402534 5.186004 5.568319 2.126098 1.110102 2.706318 2.193641 4.087936 2.812938 5.158585 0.000000 4.124986 2.691125 3.370683 6.401688 5.561731 5.182727 2.126098 1.110060 2.704872 2.193693 4.088124 2.817182 5.155810 1.803530 0.000000 6.402531 5.186002 5.568314 4.123156 3.360540 2.688627 2.126099 2.706315 1.110101 4.087932 2.193640 5.158583 2.812943 3.085914 2.501198 0.000000 6.401690 5.561737 5.182728 4.124982 2.691118 3.370681 2.126099 2.704876 1.110061 4.088129 2.193693 5.155814 2.817177 2.501206 3.081328 1.803531 0.000000 2.666193 3.369144 2.701248 7.169410 6.607454 6.900993 2.612079 2.171905 3.995352 1.103196 4.815628 2.135342 6.250191 2.531412 3.101338 4.601452 4.239248 0.000000 2.664125 2.703426 3.369036 7.174737 6.907317 6.601550 2.617003 2.172463 3.998291 1.103165 4.821580 2.135350 6.253085 3.101770 2.528948 4.238653 4.604305 1.784200 0.000000 7.169415 6.607458 6.900994 2.666194 3.369143 2.701242 2.612087 3.995355 2.171906 4.815632 1.103196 6.250196 2.135342 4.601458 4.239244 2.531409 3.101340 4.948972 4.624557 0.000000 7.174732 6.907315 6.601546 2.664122 2.703433 3.369036 2.616998 3.998289 2.172463 4.821578 1.103165 6.253081 2.135349 4.238657 4.604298 3.101769 2.528951 4.624550 4.964591 1.784199 0.000000 C6H8F6O 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 0 202.0540191999999 AuxInfo=1/0/N:10,11,8,9,12,13,1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:21FFFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s2s3s10;s4s5s6s11;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3207724 0.1883899 0.1877468 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= 4465 NPrTT= 23302 LenC2= 3723 LenP2D= 12646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -906.563483587244 -906.574191830033 -0.010708242788 -906.807604026682 -0.233412196650 -906.817195220173 -0.009591193491 -906.819830034603 -0.002634814429 -906.819979023456 -0.000148988853 -906.819984758682 -0.000005735227 -906.820034518968 -0.000049760285 -906.820034588160 -0.000000069192 -906.820034628011 -0.000000039852 -906.820034653897 -0.000000025886 -906.820034654257 -0.000000000360 -906.820034654276 -0.000000000018 -906.820034654310 -0.000000000034 -906.820034654 14 9.029525947782e+02 -3.831292962625e+03 1.178669110025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177181. 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= 10731 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= 7.47D-15 1.52D-09 XBig12= 5.92D+01 2.90D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.47D-15 1.52D-09 XBig12= 1.75D+01 6.64D-01. 63 vectors produced by pass 2 Test12= 7.47D-15 1.52D-09 XBig12= 1.47D-01 6.75D-02. 63 vectors produced by pass 3 Test12= 7.47D-15 1.52D-09 XBig12= 1.94D-04 1.92D-03. 45 vectors produced by pass 4 Test12= 7.47D-15 1.52D-09 XBig12= 1.87D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.52D-09 XBig12= 3.34D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.52D-09 XBig12= 8.52D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.170 0.000 64.464 0.030 0.000 61.716 110.100 0.000 108.917 0.056 0.000 106.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.100S 2017-07-10T18:35:23.000+02:00 -24.31469 -24.31469 -24.31418 -24.31418 -24.31417 -24.31417 -18.79831 -10.16379 -10.16379 -9.98172 -9.98171 -9.95271 -9.95271 -1.19900 -1.19900 -1.12304 -1.12304 -1.12147 -1.12147 -0.96956 -0.77731 -0.75550 -0.66898 -0.62741 -0.59254 -0.58570 -0.53166 -0.53139 -0.53098 -0.52561 -0.50175 -0.50000 -0.47099 -0.44413 -0.44162 -0.41933 -0.40148 -0.39938 -0.39930 -0.39889 -0.38528 -0.38214 -0.36827 -0.36734 -0.36048 -0.35957 -0.35648 -0.35543 -0.35463 -0.34723 -0.34437 -0.30577 -0.24018 0.00668 0.02017 0.02190 0.02381 0.02519 0.03469 0.03599 0.07961 0.08123 0.09243 0.10989 0.12285 0.12545 0.13920 0.15187 0.15787 0.16534 0.20432 0.20710 0.20796 0.21597 0.23708 0.25618 0.26671 0.27515 0.27649 0.30294 0.31292 0.32589 0.32827 0.33044 0.33545 0.36728 0.40358 0.41852 0.42526 0.42703 0.47546 0.53682 0.70935 0.72740 0.74027 0.74510 0.75259 0.76516 0.78754 0.82343 0.83502 0.83563 0.84702 0.87019 0.89764 0.90575 0.92700 0.93094 0.93584 0.93850 0.95425 1.01142 1.03258 1.03473 1.07713 1.08552 1.08715 1.09033 1.09710 1.14376 1.14712 1.16760 1.17876 1.18726 1.20798 1.31702 1.72210 1.76282 1.79990 1.84829 1.87108 2.10307 2.12032 22.25335 22.27779 22.47100 22.51171 22.56563 22.59758 41.50285 52.89055 52.90552 52.91957 52.93317 53.02210 53.02706 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 F F F F F F O C C C C C C H H H H H H H H -0.161961 -0.170076 -0.169975 -0.161962 -0.170073 -0.169977 -0.271918 -0.247595 -0.247595 -0.491656 -0.491656 0.407478 0.407478 0.220409 0.220309 0.220410 0.220308 0.264511 0.264515 0.264511 0.264514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F F F F O C C C C C C -0.161961 -0.170076 -0.169975 -0.161962 -0.170073 -0.169977 -0.271918 0.193123 0.193123 0.037370 0.037370 0.407478 0.407478 0.00000 -1.61559698e-06 3.32219793e-01 4.38446641e-06 8.91704122e+01 9.71315300e-07 6.44644042e+01 2.95897578e-02 9.50448230e-06 6.17157739e+01 0.0008 0.0011 0.0011 3.6282 4.0640 5.8495 20.9567 27.1978 55.0342 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 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 20.8506 27.1344 55.0342 72.3830 85.7463 128.6245 128.6992 136.0455 160.7831 255.5919 326.8086 327.9774 350.9070 372.4699 420.6710 471.1051 471.1384 489.0790 532.2646 572.5477 597.6427 768.0928 778.9311 801.2292 807.4235 918.1982 923.8987 931.6524 1006.9652 1040.1082 1069.8810 1085.3891 1108.2316 1115.0865 1138.2158 1206.9677 1216.0346 1218.3551 1219.5407 1283.7887 1287.4352 1316.8450 1338.7614 1381.5895 1424.9560 1452.0925 1454.2492 1487.0132 1501.7897 2953.1419 2959.2045 3010.2925 3013.0570 3043.4139 3043.4932 3109.3588 3109.3802 11.1197 7.7316 9.4125 5.5365 2.3098 6.1205 2.0640 8.0678 11.1052 11.1736 4.1247 4.0488 7.0389 8.8145 7.8156 6.7877 6.8506 9.3973 5.0065 10.1687 9.5231 7.0795 5.7233 1.3135 1.3647 6.4769 2.3099 2.2524 10.6913 8.0001 3.7545 8.9969 3.6916 1.8209 2.0445 1.2932 1.2931 4.0750 3.9121 1.1432 1.1403 1.3948 1.6777 1.4846 1.4581 1.0855 1.0892 1.0839 1.0764 1.0555 1.0551 1.1071 1.1085 1.0599 1.0600 1.1034 1.1032 0.0028 0.0034 0.0168 0.0171 0.0100 0.0597 0.0201 0.0880 0.1691 0.4301 0.2596 0.2566 0.5107 0.7205 0.8149 0.8876 0.8959 1.3244 0.8357 1.9640 2.0041 2.4608 2.0460 0.4968 0.5242 3.2173 1.1617 1.1519 6.3872 5.0992 2.5321 6.2448 2.6713 1.3340 1.5606 1.1099 1.1266 3.5639 3.4281 1.1101 1.1136 1.4250 1.7717 1.6696 1.7444 1.3485 1.3571 1.4122 1.4303 5.4237 5.4435 5.9110 5.9290 5.7840 5.7847 6.2853 6.2845 0.0000 2.6951 2.5565 0.0002 3.5148 12.1724 0.0016 5.1135 0.1244 0.7489 0.0000 2.6427 7.5965 5.0030 8.2356 0.8243 0.0001 10.8170 0.2007 14.7872 24.7323 24.2133 24.1443 0.0033 12.5981 22.6832 0.0001 257.2459 268.8739 245.6193 23.0700 59.0044 50.4250 0.0080 156.9364 0.0080 45.7062 184.5598 105.3239 0.0021 25.8304 82.1895 1.5280 132.7118 2.2315 10.1645 21.8493 2.0929 6.6860 15.2604 65.1052 67.1436 0.0018 4.1825 5.4411 0.0000 11.3917 9 9 9 9 9 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.24 -0.01 0.27 -0.19 0.01 -0.27 -0.18 0.00 0.00 -0.24 0.01 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