Gaussian 09 GINC-KIMIK2030 CBGUSER 000078491 EM64L-G09RevD.01 11-Jun-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 183.96699999999993 0 1 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30402.inp" -scrdir="/scratch/" chk=000078491.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 000078491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 7 6 8 8 5 6 10 11 7 12 13 14 15 16 17 9 18 19 20 1.947 1.4203 1.3682 1.2235 1.5312 1.5238 1.0973 1.0972 1.5195 1.0971 1.0972 1.0965 1.0965 1.0934 1.0933 1.4987 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 10 4 4 4 7 7 12 2 2 2 4 4 14 1 1 1 5 5 16 2 2 3 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 3 9 9 18 19 20 19 20 20 115.8546 112.2479 110.1451 110.0917 109.096 109.2505 105.7982 110.9719 109.3484 109.568 110.1626 109.9368 106.7579 109.9639 109.2624 109.3291 109.7055 109.718 108.8411 109.7885 106.498 106.7088 111.9982 112.0139 109.5504 126.0044 109.9397 124.0559 109.8089 109.8022 109.3755 110.6571 108.5721 108.5924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 14 15 3 9 7 12 13 7 12 13 7 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 -179.9998 59.5386 -59.481 0.0116 179.98 -178.4882 59.7877 -56.9004 -56.7148 -178.4389 64.873 59.5785 -62.1456 -178.8338 -179.2126 -59.019 60.5036 58.4171 178.6108 -61.8667 -56.8013 63.3924 -177.0851 -178.1995 -60.1097 63.438 -56.9529 61.1369 -175.3154 60.4291 178.5188 -57.9335 60.8526 -61.0329 179.8995 -119.1782 118.9363 -0.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 2850 NPrTT= 13902 LenC2= 2701 LenP2D= 9427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 4.19D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00443 0.00489 0.00784 0.01421 0.02110 0.03403 0.03743 0.03779 0.04411 0.04804 0.04933 0.05342 0.05454 0.05640 0.07168 0.07432 0.08057 0.08267 0.10618 0.11962 0.11985 0.13568 0.14871 0.15923 0.16008 0.16131 0.16502 0.17092 0.20024 0.21897 0.22119 0.22333 0.22987 0.24626 0.25399 0.29566 0.29946 0.30408 0.31949 0.33635 0.33985 0.33990 0.33999 0.34070 0.34169 0.34427 0.34428 0.34488 0.34515 0.35316 0.38097 0.49796 0.85858 RFO step: Lambda=-1.25554082D-06. 1 2 3 0.00119405 0.00000240 0.00000000 0.00000200 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.84605 2.81983 2.65119 2.36416 2.93287 2.89132 2.09112 2.09111 2.89114 2.09045 2.09042 2.08934 2.08931 2.08048 2.08047 2.85844 2.08575 2.08578 2.07677 2.02116 1.93537 1.92435 1.92429 1.90431 1.90425 1.86993 1.93080 1.91943 1.91959 1.91259 1.91267 1.86770 1.86119 1.89729 1.89727 1.95982 1.95988 1.88670 1.93971 1.82534 1.82540 1.96834 1.96843 1.92610 2.14258 1.92731 2.21329 1.92315 1.92268 1.91453 1.87147 1.91590 1.91572 3.14139 1.02476 -1.02510 -0.00269 -3.13954 -3.14118 1.02684 -1.02581 -1.03015 3.13788 1.08523 1.03108 -1.08408 -3.13673 -3.14098 -1.06465 1.06587 1.01937 3.09570 -1.05696 -1.01826 1.05807 -3.09460 3.14142 -1.09844 1.09796 -1.02256 1.02077 -3.06602 1.02196 3.06529 -1.02151 1.02536 -1.03604 3.13651 -2.11126 2.11053 -0.00010 -0.00010 -0.00018 -0.00021 0.00008 0.00012 0.00007 0.00010 0.00010 0.00008 0.00009 0.00009 0.00009 0.00010 0.00011 0.00011 0.00022 0.00001 0.00004 0.00015 0.00013 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 0.00004 -0.00007 0.00008 -0.00006 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00012 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00003 0.00007 -0.00001 -0.00002 0.00002 -0.00006 0.00014 0.00010 0.00011 -0.00008 -0.00013 -0.00012 -0.00071 -0.00167 -0.00036 0.00020 -0.00027 0.00035 0.00023 0.00021 0.00048 0.00016 0.00018 0.00029 0.00028 0.00020 0.00019 0.00036 0.00006 0.00009 0.00012 0.00094 -0.00030 0.00016 0.00008 0.00015 0.00012 -0.00020 -0.00001 0.00009 0.00013 -0.00001 -0.00004 -0.00016 0.00022 0.00065 0.00066 -0.00041 -0.00041 -0.00062 0.00030 0.00043 0.00033 -0.00028 -0.00028 -0.00039 -0.00007 0.00002 0.00004 -0.00001 0.00024 -0.00038 0.00017 0.00002 -0.00003 0.00009 0.00009 0.00010 0.00225 -0.00247 0.00114 0.00110 0.00117 0.00124 0.00120 0.00127 0.00114 0.00110 0.00117 0.00056 0.00125 -0.00015 0.00045 0.00115 -0.00025 0.00054 0.00123 -0.00016 0.00097 0.00153 0.00054 0.00107 0.00162 0.00064 0.00084 0.00139 0.00041 0.00285 0.00250 0.00262 -0.00211 -0.00246 -0.00234 -0.00038 0.00039 -0.00028 -0.00016 0.00055 -0.00005 0.00008 0.00008 -0.00014 0.00010 0.00010 0.00002 0.00004 0.00011 0.00013 0.00034 -0.00004 -0.00003 0.00031 -0.00010 0.00016 0.00021 0.00030 -0.00025 -0.00022 -0.00023 0.00017 0.00038 0.00029 -0.00037 -0.00040 -0.00008 0.00024 -0.00017 -0.00017 -0.00004 -0.00007 0.00020 0.00026 0.00027 0.00031 -0.00030 -0.00032 -0.00013 0.00006 -0.00006 0.00000 -0.00004 -0.00004 -0.00018 0.00037 -0.00004 -0.00005 -0.00035 -0.00035 -0.00040 0.00011 -0.00010 -0.00091 -0.00081 -0.00111 -0.00098 -0.00087 -0.00118 -0.00094 -0.00084 -0.00114 -0.00051 -0.00059 -0.00041 -0.00071 -0.00079 -0.00061 -0.00017 -0.00026 -0.00008 -0.00042 -0.00009 -0.00078 -0.00008 0.00025 -0.00044 -0.00063 -0.00030 -0.00099 0.00022 -0.00018 0.00002 0.00000 -0.00040 -0.00019 -0.00109 -0.00128 -0.00065 0.00004 0.00028 0.00030 0.00030 0.00029 0.00034 0.00026 0.00028 0.00031 0.00032 0.00032 0.00033 0.00070 0.00002 0.00005 0.00044 0.00084 -0.00014 0.00037 0.00038 -0.00009 -0.00010 -0.00043 0.00016 0.00047 0.00042 -0.00038 -0.00044 -0.00024 0.00046 0.00047 0.00049 -0.00045 -0.00048 -0.00041 0.00056 0.00070 0.00063 -0.00058 -0.00060 -0.00052 0.00000 -0.00003 0.00004 -0.00005 0.00020 -0.00057 0.00053 -0.00002 -0.00007 -0.00026 -0.00025 -0.00030 0.00236 -0.00256 0.00023 0.00030 0.00006 0.00027 0.00033 0.00010 0.00019 0.00026 0.00002 0.00005 0.00066 -0.00056 -0.00026 0.00035 -0.00087 0.00037 0.00098 -0.00024 0.00055 0.00143 -0.00024 0.00099 0.00187 0.00020 0.00021 0.00109 -0.00057 0.00307 0.00232 0.00265 -0.00211 -0.00286 -0.00253 3.84497 2.81855 2.65055 2.36420 2.93315 2.89161 2.09142 2.09140 2.89147 2.09071 2.09070 2.08965 2.08963 2.08079 2.08080 2.85914 2.08578 2.08583 2.07720 2.02200 1.93523 1.92472 1.92467 1.90421 1.90415 1.86950 1.93097 1.91990 1.92001 1.91220 1.91223 1.86746 1.86165 1.89777 1.89776 1.95937 1.95940 1.88630 1.94027 1.82605 1.82604 1.96776 1.96783 1.92558 2.14258 1.92728 2.21333 1.92310 1.92288 1.91396 1.87201 1.91588 1.91564 3.14113 1.02450 -1.02541 -0.00032 3.14108 -3.14095 1.02714 -1.02575 -1.02988 3.13821 1.08532 1.03127 -1.08382 -3.13671 -3.14093 -1.06399 1.06531 1.01912 3.09606 -1.05783 -1.01789 1.05905 -3.09484 -3.14122 -1.09700 1.09772 -1.02157 1.02265 -3.06582 1.02217 3.06638 -1.02208 1.02842 -1.03373 3.13916 -2.11337 2.10767 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000071 0.005246 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097993e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 7 6 8 8 5 6 10 11 7 12 13 14 15 16 17 9 18 19 20 2.0352 1.4922 1.403 1.2511 1.552 1.53 1.1066 1.1066 1.5299 1.1062 1.1062 1.1056 1.1056 1.1009 1.1009 1.5126 1.1037 1.1037 1.099 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 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 6 5 5 5 6 6 10 4 4 4 7 7 12 2 2 2 4 4 14 1 1 1 5 5 16 2 2 3 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 3 9 9 18 19 20 19 20 20 115.804 110.8888 110.2572 110.2537 109.1087 109.1053 107.1392 110.6268 109.9754 109.9843 109.5831 109.5881 107.0116 106.6385 108.707 108.7055 112.2893 112.2929 108.1002 111.1372 104.5845 104.5878 112.7774 112.7826 110.3572 122.7607 110.4266 126.8121 110.1884 110.1615 109.6943 107.2276 109.7728 109.7624 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 8 8 8 6 6 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 14 15 3 9 7 12 13 7 12 13 7 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 179.9884 58.7144 -58.7342 -0.1539 180.1177 -179.9765 58.8336 -58.7745 -59.0231 179.787 62.1789 59.0767 -62.1132 -179.7213 -179.9648 -60.9998 61.0699 58.4058 177.3708 -60.5595 -58.3421 60.623 -177.3074 -180.01 -62.9357 62.9083 -58.5882 58.486 -175.6699 58.5538 175.628 -58.5279 58.7485 -59.361 179.7088 -120.9662 120.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.608801 0.000000 7.935656 2.310249 0.000000 4.251148 2.411857 4.224653 0.000000 2.846602 3.778149 5.162092 1.531239 0.000000 5.378316 1.420306 2.722168 1.523785 2.536422 0.000000 1.947032 4.925618 6.580355 2.513802 1.519529 3.877664 0.000000 7.740146 1.368228 1.223526 3.678553 4.895424 2.363095 6.170662 0.000000 8.957400 2.348764 2.407653 4.745487 6.123355 3.669247 7.253690 1.498684 0.000000 4.566750 2.648273 4.630772 1.097289 2.169345 2.149414 2.736288 3.943688 4.818904 0.000000 4.556975 2.638179 4.630412 1.097247 2.168637 2.151364 2.758041 3.937019 4.806540 1.750305 0.000000 2.982746 4.074204 5.164153 2.159068 1.097132 2.774966 2.159151 5.049613 6.347829 3.070775 2.509402 0.000000 3.011987 4.071083 5.138526 2.161913 1.097179 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5.852287 5.849063 7.272968 7.275302 4.783061 4.786215 8.449740 8.451561 1.801848 1.801744 0.000000 5.9552770 0.2204881 0.2140652 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2850 NPrTT= 13902 LenC2= 2693 LenP2D= 9371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 4.01D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -398.339488704821 -398.317956826504 0.021531878317 -398.491919363456 -0.173962536953 -398.413764666828 0.078154696628 -398.548159285490 -0.134394618661 -398.572472394821 -0.024313109331 -398.572614903796 -0.000142508976 -398.572628525687 -0.000013621890 -398.572629613922 -0.000001088236 -398.572629728703 -0.000000114781 -398.572629740502 -0.000000011799 -398.572629741068 -0.000000000565 -398.572629741110 -0.000000000043 -398.572629741114 -0.000000000004 -398.572629741 14 3.883834124693e+02 -1.760183821619e+03 5.558652470272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21758343. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.96072926e-01 -1.06040267e+00 -1.58318887e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023758276 0.012591501 0.000480657 -0.004396108 -0.024732307 0.000225331 0.005663326 0.043438596 -0.000535477 -0.005185158 -0.008005212 -0.000415397 -0.006009558 0.000677913 -0.000102405 0.031426114 0.016290522 0.000003726 -0.013303747 -0.007066529 0.000048156 -0.024383702 -0.030002642 0.000399895 -0.007407437 0.001592245 0.000061591 -0.000383031 -0.003578530 -0.006301454 -0.000470876 -0.003385540 0.006285726 0.001784737 0.003644080 0.004954594 0.001476807 0.004016083 -0.004821597 -0.000310486 0.007186202 0.003783509 -0.000376976 0.007042402 -0.003917013 -0.000109580 -0.003530793 0.004149852 0.000101902 -0.003107007 -0.004438091 0.000744901 -0.007823088 0.002760265 0.000692973 -0.007845194 -0.002582168 -0.003312378 0.002597299 -0.000039699 0.043438596 0.010774897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.581704897308 -398.581743235803 -0.000038338495 -398.581737884258 0.000005351545 -398.581744016249 -0.000006131991 -398.581744172208 -0.000000155959 -398.581744203871 -0.000000031663 -398.581744204419 -0.000000000548 -398.581744204442 -0.000000000023 -398.581744204441 0.000000000001 -398.581744204 9 3.878105334790e+02 -1.746037069670e+03 5.492320627528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21756962. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 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 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 -18.808981 -18.764788 -10.034464 -9.963179 -9.959527 -9.921980 -9.918441 -9.912652 -1.010275 -0.933449 -0.766451 -0.732034 -0.696043 -0.657472 -0.586087 -0.547567 -0.514197 -0.459590 -0.442602 -0.431416 -0.414810 -0.403779 -0.385360 -0.382999 -0.363786 -0.359022 -0.336948 -0.329247 -0.316303 -0.309152 -0.307090 -0.261602 -0.243473 -0.242161 -0.230674 -0.057533 -0.049550 0.033720 0.039596 0.040008 0.050027 0.080415 0.098724 0.106221 0.119501 0.129774 0.140400 0.141173 0.156628 0.162515 0.167183 0.169505 0.173560 0.187170 0.190001 0.213330 0.222094 0.237700 0.240407 0.258049 0.263251 0.271219 0.280212 0.305159 0.311394 0.313570 0.351806 0.366522 0.373666 0.390619 0.417379 0.426367 0.445800 0.455405 0.468883 0.469907 0.491614 0.509970 0.564073 0.613308 0.669459 0.686431 0.765965 0.824717 0.840558 0.857600 0.860402 0.911608 0.948940 0.970445 0.992642 1.009639 1.041958 1.043954 1.091981 1.100959 1.106933 1.110378 1.129188 1.204085 1.268632 1.389475 1.622478 1.694566 6.478045 22.362295 22.456443 22.534234 22.596450 22.608567 22.642140 41.494493 41.514210 29.116009 29.117282 15.958319 15.959083 15.958749 15.957862 15.957233 15.954885 2.486429 2.815389 1.079348 1.152615 1.390675 1.402452 1.526013 1.243310 1.793960 0.930770 1.548373 1.105771 1.798632 1.037867 1.477977 1.165414 1.311348 1.153463 1.483770 1.451228 1.177298 1.140879 2.065574 2.270269 0.779920 0.720568 2.416532 1.322187 2.263426 0.923162 0.849986 0.269042 1.188514 1.120007 1.013194 0.926599 1.195319 1.262509 1.205480 1.190208 1.538965 1.058410 1.228685 1.066153 1.530588 1.301689 1.323611 1.955453 1.612399 1.227170 1.309200 1.504936 1.473928 1.112501 1.049874 1.281015 1.573178 1.573564 1.779745 1.228610 2.620830 1.424426 1.972537 2.393859 1.050171 2.585483 1.551910 1.057573 3.099698 1.803530 1.821848 2.742534 2.230675 2.705351 2.446597 2.734102 2.802391 2.877304 3.031089 2.911732 2.936270 3.059979 2.983436 2.432993 2.531821 2.722440 2.705602 2.604503 2.532989 2.545025 2.779607 2.738908 2.778563 2.874113 5.103029 5.118194 3.076706 57.405058 57.406495 57.402208 57.390178 57.389314 57.373201 105.849579 105.845385 3.878105334790D+02 PT452S 2017-06-11T09:28:32.000+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 Br O O C C C C C C H H H H H H H H H H H 0.003027 -0.217972 -0.224696 -0.399867 -0.311347 -0.269160 -0.730412 0.264280 -0.762246 0.215024 0.216914 0.231257 0.229774 0.223788 0.224040 0.285172 0.285456 0.245821 0.245806 0.245340 0.00000 -9.92198 -9.91844 -9.91265 -1.01027 -0.93345 -0.76645 -0.73203 -0.69604 -0.65747 -0.58609 -0.54757 -0.51420 -0.45959 -0.44260 -0.43142 -0.41481 -0.40378 -0.38536 -0.38300 -0.36379 -0.35902 -0.33695 -0.32925 -0.31630 -0.30915 -0.30709 -0.26160 -0.24347 -0.24216 -0.23067 -0.05753 -0.04955 0.03372 0.03960 0.04001 0.05003 0.08042 0.09872 0.10622 0.11950 0.12977 0.14040 0.14117 0.15663 0.16252 0.16718 0.16950 0.17356 0.18717 0.19000 0.21333 0.22209 0.23770 0.24041 0.25805 0.26325 0.27122 0.28021 0.30516 0.31139 0.31357 0.35181 0.36652 0.37367 0.39062 0.41738 0.42637 0.44580 0.45540 0.46888 0.46991 0.49161 0.50997 0.56407 0.61331 0.66946 0.68643 0.76596 0.82472 0.84056 0.85760 0.86040 0.91161 0.94894 0.97044 0.99264 1.00964 1.04196 1.04395 1.09198 1.10096 1.10693 1.11038 1.12919 1.20409 1.26863 1.38948 1.62248 1.69457 6.47804 22.36229 22.45644 22.53423 22.59645 22.60857 22.64214 41.49449 41.51421 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 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 -18.80898 -18.76479 -10.03446 -9.96318 -9.95953 -9.92198 -9.91844 -9.91265 -1.01027 -0.93345 -0.76645 -0.73203 -0.69604 -0.65747 -0.58609 -0.54757 -0.51420 -0.45959 -0.44260 -0.43142 -0.41481 -0.40378 -0.38536 -0.38300 -0.36379 -0.35902 -0.33695 -0.32925 -0.31630 -0.30915 -0.30709 -0.26160 -0.24347 -0.24216 -0.23067 -0.05753 -0.04955 0.03372 0.03960 0.04001 0.05003 0.08042 0.09872 0.10622 0.11950 0.12977 0.14040 0.14117 0.15663 0.16252 0.16718 0.16950 0.17356 0.18717 0.19000 0.21333 0.22209 0.23770 0.24041 0.25805 0.26325 0.27122 0.28021 0.30516 0.31139 0.31357 0.35181 0.36652 0.37367 0.39062 0.41738 0.42637 0.44580 0.45540 0.46888 0.46991 0.49161 0.50997 0.56407 0.61331 0.66946 0.68643 0.76596 0.82472 0.84056 0.85760 0.86040 0.91161 0.94894 0.97044 0.99264 1.00964 1.04196 1.04395 1.09198 1.10096 1.10693 1.11038 1.12919 1.20409 1.26863 1.38948 1.62248 1.69457 6.47804 22.36229 22.45644 22.53423 22.59645 22.60857 22.64214 41.49449 41.51421 0.00001 0.00000 -0.00001 -0.00017 0.00004 -0.00015 -0.00018 -0.00004 0.00006 -0.00019 0.31758 0.35135 -0.22063 0.25376 -0.17954 0.04485 0.02726 -0.00002 0.02202 0.00009 0.04328 0.00006 -0.05255 -0.07613 0.04621 -0.00012 0.01462 0.00003 0.05363 0.00005 0.00666 0.00000 0.00061 0.00000 0.00194 -0.17611 0.00022 -0.01010 0.02646 0.00002 0.01239 -0.05233 -0.01489 0.05182 -0.02309 -0.01797 -0.00052 -0.01570 -0.05064 0.00119 0.00436 0.00068 -0.00032 0.00011 0.02622 0.01675 0.00001 0.00021 -0.02945 0.03394 0.00347 -0.00002 0.00003 -0.00009 0.02376 0.06071 0.05040 0.00004 0.00764 -0.18521 -0.00463 -0.04256 -0.00013 -0.01329 0.03001 -0.00039 -0.02039 -0.01856 0.00091 -0.04881 -0.03243 -0.00009 -0.08112 0.00060 -0.02504 0.03901 -0.01000 -0.03743 -0.01285 0.02301 -0.00360 -0.00009 0.00157 -0.00905 -0.00260 -0.00006 -0.00476 0.00007 0.00000 0.07316 0.00215 -0.04994 -0.00071 0.00381 -2.20603 0.00221 0.02641 0.01491 0.00950 -0.00444 0.00185 0.00111 -0.00068 -0.00014 -0.00002 -0.00014 0.00083 0.00169 0.00013 0.00057 0.00008 0.00055 0.00132 0.17946 0.22198 -0.14929 0.18418 -0.15417 0.04194 0.03013 -0.00003 0.02487 0.00010 0.05089 0.00007 -0.06738 -0.09466 0.05776 -0.00016 0.01215 -0.00002 0.08365 0.00002 0.00067 -0.00001 0.01623 -0.00001 0.00775 -0.45712 0.00059 -0.03414 0.13049 0.00008 0.12902 -0.17934 -0.05840 0.10112 -0.02438 -0.04630 -0.00189 -0.08071 -0.06307 0.00169 -0.01533 0.00225 0.03918 -0.00136 0.34352 -0.01525 0.00053 0.00014 0.00497 -0.03395 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0.24696 0.02256 0.14297 0.05263 0.15899 0.09189 0.00078 -0.14121 0.87423 -0.93071 -0.00167 -0.25163 0.00924 -0.00274 -0.08388 -0.63633 -0.12675 0.02361 0.00640 0.01695 0.01388 0.00380 0.00000 0.00622 0.00649 -0.00106 0.00230 0.00246 -0.00021 0.00045 0.00034 -0.00008 0.00015 0.00008 0.00022 0.00332 -0.00809 -0.01276 -0.00105 0.00019 0.00487 0.00844 0.01390 0.00581 0.03986 0.00002 0.01728 -0.00012 0.01161 0.00040 0.02314 -0.07906 -0.17314 0.00012 0.04768 -0.00022 0.03583 -0.00031 -0.04189 -0.00014 -0.00477 0.00000 -0.00651 -0.01477 -0.00159 0.21259 0.20863 0.00032 -0.35279 -0.05805 -0.31471 -0.18516 -0.42914 -0.74692 -0.01562 -0.79719 0.93371 -0.01749 0.91844 -0.06463 -1.18547 0.00000 0.27195 0.35903 -0.00027 -0.00585 0.71217 0.75950 -0.54048 0.00081 -0.00035 0.00105 0.20477 -0.35557 -0.11790 -0.00069 0.35243 0.01029 -0.20765 0.10565 0.00345 -0.02867 -0.10133 0.00383 0.23187 0.14414 0.59718 -0.34532 0.38169 0.00744 -0.28492 -0.00365 -0.08365 -1.21052 -0.99017 -0.44313 -0.20795 -0.29473 -0.05502 -0.00168 0.15928 -0.99945 1.97362 0.00186 0.48475 -0.02012 0.00559 0.08138 0.57059 0.08060 -0.22114 0.04139 -0.04636 -0.06668 -0.00947 0.00696 -0.09125 -0.08988 0.00546 -0.00887 -0.03565 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.21353 0.76856 1.05575 1.23594 1.36010 0.30070 0.45858 0.56249 0.02776 0.02379 0.02851 1.13243 0.85927 0.95349 0.89294 0.97419 1.17747 1.25874 0.15098 0.39356 0.46714 1.13254 0.85916 0.97741 0.85778 1.31193 1.05535 1.00674 0.44610 0.21532 0.38329 1.17427 0.81423 0.72501 0.62169 0.84534 0.88583 0.93714 0.05233 0.13061 0.20008 1.17429 0.81427 0.72575 0.60945 0.83556 0.88675 0.94113 0.02306 0.12359 0.17509 1.17443 0.81417 0.74805 0.61831 0.74234 0.85644 0.97843 0.01622 0.09424 0.22246 1.17448 0.81414 0.72884 0.81681 0.74618 0.86030 0.96939 0.10052 0.16756 0.30955 1.17470 0.81406 0.81422 0.21992 0.83306 0.87525 0.71277 0.05518 0.04943 0.16342 1.17417 0.81433 0.72696 0.71472 0.89644 0.91182 0.93770 0.17475 0.18723 0.21207 0.51140 0.27222 0.51140 0.27221 0.51102 0.26069 0.51103 0.26067 0.51227 0.25746 0.51229 0.25747 0.51104 0.20943 0.51104 0.20942 0.50306 0.24883 0.50307 0.24895 0.50537 0.24762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C H H H H H H H H H H H -0.035711 -0.260206 -0.245628 -0.386519 -0.308918 -0.265098 -0.687770 0.288002 -0.750192 0.216381 0.216392 0.228287 0.228299 0.230274 0.230242 0.279536 0.279539 0.248111 0.247972 0.247006 0.00000 -5.50841529e-01 -1.08640903e+00 -4.83851348e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4001 -2.7614 -0.0123 3.0961 -78.9034 -67.5478 -62.4980 4.6705 0.0871 -0.0453 -9.2536 2.1019 7.1517 4.6705 0.0871 -0.0453 -271.8125 -13.1080 0.9300 -36.1937 -41.3029 0.5240 -54.0827 -3.4663 0.2501 0.2338 -4835.0697 -283.8716 -101.2372 24.1213 9.6937 -52.5709 -0.4483 7.8223 -0.0601 -807.4742 -766.4092 -55.6218 -0.3815 2.7608 -25.7340 0 -398.5817442 6.89E-9 1.469E-4 -6.8798603,1.5627274,5.3171329,3.4723909,0.0647735,-0.033656 C01 [X(C6H11Br1O2)] -0.5508415 -1.086409 -0.0048385 @ -0.000073818 -0.000065168 -0.000000758 -0.000053671 0.000289594 -0.000174862 0.000014786 0.000084105 -0.000227120 0.000055553 0.000046952 -0.000003576 -0.000171798 -0.000065894 0.000009728 -0.000233771 -0.000268995 -0.000004826 0.000323295 0.000273991 0.000010024 0.000287847 -0.000035814 0.000636484 -0.000004413 -0.000304019 -0.000203214 -0.000034819 -0.000088405 -0.000060429 -0.000035744 -0.000088484 0.000059653 0.000062788 0.000069979 0.000059500 0.000058236 0.000061951 -0.000068818 0.000018720 0.000072741 0.000063178 0.000038818 0.000075544 -0.000067117 -0.000061051 -0.000094808 0.000071095 -0.000058237 -0.000093661 -0.000076518 0.000027604 0.000041839 0.000032542 -0.000044433 -0.000021170 -0.000039139 -0.000115890 0.000109724 -0.000015827 183.96699999999993 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000078491 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.96699999999993 0 1 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13784.inp" -scrdir="/scratch/" chk=000078491-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 000078491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000635 0.000155 0.005426 0.002282 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.334348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.4127419172 113 255 113 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.753448 0.000000 8.095919 2.330876 0.000000 4.373489 2.423845 4.240232 0.000000 2.954413 3.820490 5.206487 1.552008 0.000000 5.487771 1.492189 2.744986 1.530018 2.538314 0.000000 2.035244 4.957688 6.625379 2.534233 1.529923 3.890786 0.000000 7.934601 1.402951 1.251060 3.728822 4.980582 2.453049 6.246883 0.000000 9.148689 2.395322 2.474059 4.803296 6.213114 3.779034 7.328248 1.512620 0.000000 4.686529 2.636515 4.630944 1.106573 2.196017 2.161933 2.778303 3.967289 4.847760 0.000000 4.686850 2.635924 4.629461 1.106567 2.195968 2.161885 2.778675 3.966703 4.845911 1.780647 0.000000 3.093334 4.136313 5.216330 2.192135 1.106217 2.777379 2.167693 5.151964 6.460027 3.109243 2.549287 0.000000 3.093079 4.136543 5.217101 2.192240 1.106204 2.777040 2.167748 5.152099 6.461250 2.549900 3.109275 1.778603 0.000000 5.628670 2.123049 2.691874 2.201500 2.823911 1.105633 4.238015 2.712470 4.103433 3.101694 2.536470 2.608485 3.159751 0.000000 5.629078 2.123018 2.693999 2.201532 2.824520 1.105617 4.238192 2.712584 4.104756 2.536162 3.101655 3.161287 2.608814 1.790074 0.000000 2.546122 5.152936 6.957462 2.839541 2.203848 4.251792 1.100943 6.478068 7.450668 3.186287 2.633684 2.534808 3.105031 4.483225 4.830653 0.000000 2.546168 5.152892 6.957997 2.839394 2.203908 4.251478 1.100939 6.478009 7.451484 2.633116 3.186624 3.105054 2.535214 4.830216 4.482789 1.807604 0.000000 9.232747 2.658568 3.182820 4.898338 6.356495 4.072847 7.356292 2.158374 1.103732 5.015164 4.687811 6.542802 6.780862 4.290689 4.647053 7.314041 7.530875 0.000000 9.239418 2.662856 3.182310 4.904563 6.362587 4.076998 7.363259 2.158045 1.103747 4.696021 5.020460 6.785536 6.549343 4.649595 4.294371 7.537577 7.321847 1.777101 0.000000 10.052170 3.339023 2.632810 5.761896 7.099372 4.591555 8.296115 2.148532 1.098977 5.852287 5.849063 7.272967 7.275301 4.783061 4.786215 8.449739 8.451560 1.801847 1.801744 0.000000 C6H11BrO2 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 0 183.96699999999993 AuxInfo=1/0/N:9,5,4,7,6,8,1,3,2/CRV:6.3,8.1/rA:20BrOO1CCCCC3CHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 5.9552791 0.2204881 0.2140652 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= 2850 NPrTT= 13902 LenC2= 2693 LenP2D= 9371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 4.01D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -398.359246306264 -398.306678237542 0.052568068722 -398.489527640799 -0.182849403258 -398.387117580386 0.102410060413 -398.564015040866 -0.176897460480 -398.581496373082 -0.017481332216 -398.581715395395 -0.000219022313 -398.581748044664 -0.000032649269 -398.581750831285 -0.000002786621 -398.581751093086 -0.000000261801 -398.581751114127 -0.000000021041 -398.581751114951 -0.000000000824 -398.581751115000 -0.000000000049 -398.581751115004 -0.000000000005 -398.581751115 14 3.878105135876e+02 -1.746037080284e+03 5.492320736641e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21757150. IVT= 58441 IEndB= 58441 NGot= 939524096 MDV= 918719195 LenX= 918719195 LenY= 918705985 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21749264. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 4.33D-15 1.59D-09 XBig12= 1.23D+02 6.42D+00. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.33D-15 1.59D-09 XBig12= 5.78D+01 2.14D+00. 60 vectors produced by pass 2 Test12= 4.33D-15 1.59D-09 XBig12= 1.68D-01 6.22D-02. 60 vectors produced by pass 3 Test12= 4.33D-15 1.59D-09 XBig12= 5.13D-05 1.26D-03. 31 vectors produced by pass 4 Test12= 4.33D-15 1.59D-09 XBig12= 2.97D-09 7.76D-06. 2 vectors produced by pass 5 Test12= 4.33D-15 1.59D-09 XBig12= 2.42D-13 7.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.32D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.806 -8.936 75.832 -0.003 -0.012 56.478 169.745 -14.080 142.598 -0.003 -0.065 89.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT457.600S 2017-06-13T10:07:51.000+02:00 -18.80898 -18.76478 -10.03446 -9.96318 -9.95953 -9.92198 -9.91844 -9.91265 -1.01027 -0.93345 -0.76645 -0.73203 -0.69604 -0.65747 -0.58609 -0.54757 -0.51420 -0.45959 -0.44260 -0.43142 -0.41481 -0.40378 -0.38536 -0.38300 -0.36379 -0.35902 -0.33695 -0.32925 -0.31630 -0.30915 -0.30709 -0.26160 -0.24347 -0.24216 -0.23067 -0.05753 -0.04955 0.03371 0.03959 0.04002 0.05002 0.08041 0.09872 0.10622 0.11950 0.12977 0.14040 0.14117 0.15663 0.16251 0.16718 0.16951 0.17356 0.18717 0.19000 0.21333 0.22209 0.23770 0.24041 0.25805 0.26325 0.27121 0.28020 0.30515 0.31140 0.31357 0.35180 0.36651 0.37366 0.39062 0.41737 0.42637 0.44580 0.45540 0.46887 0.46991 0.49162 0.50997 0.56407 0.61331 0.66947 0.68643 0.76596 0.82471 0.84057 0.85761 0.86041 0.91161 0.94894 0.97044 0.99264 1.00964 1.04196 1.04395 1.09198 1.10096 1.10693 1.11037 1.12919 1.20409 1.26863 1.38948 1.62247 1.69456 6.47807 22.36230 22.45644 22.53423 22.59645 22.60856 22.64214 41.49449 41.51421 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 Br O O C C C C C C H H H H H H H H H H H -0.035702 -0.260198 -0.245627 -0.386499 -0.308907 -0.265109 -0.687778 0.287983 -0.750175 0.216374 0.216385 0.228283 0.228295 0.230274 0.230244 0.279536 0.279539 0.248109 0.247971 0.247000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O C C C C C C -0.035702 -0.260198 -0.245627 0.046260 0.147670 0.195410 -0.128702 0.287983 -0.007094 0.00000 5.98210895e-01 -1.06102940e+00 7.18452585e-04 1.29805828e+02 -8.93550347e+00 7.58324614e+01 -2.80434687e-03 -1.23490889e-02 5.64776088e+01 -43.8617 -0.0007 -0.0007 -0.0004 2.6942 5.6553 9.4082 31.7372 43.6760 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 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 -43.4530 31.3370 43.4959 59.0961 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