Gaussian 09 GINC-KIMIK2073 CBGUSER 000288342 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.78689999999995 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20172.inp" -scrdir="/scratch/" chk=000288342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 35 35 35 14 12 12 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 6 7 7 8 9 10 11 12 8 9 10 11 7 13 14 8 9 11 10 12 12 1.8918 1.7096 1.7096 1.7094 1.7094 1.3757 1.0067 1.0067 1.4224 1.4224 1.3962 1.3962 1.4038 1.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 6 6 8 2 2 7 3 3 7 4 4 9 5 5 8 1 1 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 121.4778 121.4781 117.0331 121.48 121.4807 117.0392 119.6099 119.2151 121.175 119.61 119.2146 121.1754 117.5829 121.3025 121.1146 117.5829 121.302 121.1151 120.8094 120.8099 118.3807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 8 9 8 9 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 1 11 1 11 1 10 1 10 0.6822 -179.4426 179.4421 -0.6826 -0.1523 179.8367 179.9671 -0.0439 0.1525 -179.8366 -179.9669 0.044 0.0189 -179.9869 -179.9701 0.0242 -0.0148 179.9866 179.9743 -0.0243 0.0059 -179.996 -179.9955 0.0025 -0.0104 179.9916 179.9956 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 4186 NPrTT= 19349 LenC2= 3682 LenP2D= 11744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.74D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01819 0.01895 0.01952 0.01981 0.02010 0.02013 0.02039 0.02045 0.02069 0.02091 0.02098 0.14515 0.16000 0.17531 0.19404 0.24978 0.25000 0.25000 0.25000 0.25000 0.25000 0.25106 0.27712 0.32972 0.34756 0.34778 0.35060 0.40186 0.40753 0.43598 0.45373 0.46479 0.46534 0.49091 0.50070 0.54835 RFO step: Lambda=-2.37850682D-05 EMin= 1.81853132D-02 1 2 3 0.00133674 0.00000244 0.00000000 0.00000161 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.66610 3.42835 3.42834 3.40568 3.40569 2.60739 1.92258 1.92258 2.69416 2.69414 2.66124 2.66122 2.67949 2.67950 2.09361 2.09347 2.09610 2.12232 2.12220 2.03866 2.04554 2.11178 2.12587 2.04560 2.11175 2.12584 2.08047 2.09992 2.10280 2.08048 2.09995 2.10275 2.10637 2.10636 2.07046 0.00253 -3.13947 3.13948 -0.00252 -0.00079 3.14086 3.14119 -0.00035 0.00079 -3.14086 -3.14119 0.00035 0.00021 -3.14142 -3.14144 0.00011 -0.00021 3.14142 3.14144 -0.00012 -0.00019 3.14150 3.14137 -0.00013 0.00018 -3.14150 -3.14137 0.00013 -0.00062 0.00010 0.00010 -0.00067 -0.00067 -0.00081 -0.00021 -0.00022 0.00027 0.00028 -0.00064 -0.00064 0.00060 0.00060 -0.00004 -0.00004 0.00008 0.00040 0.00041 -0.00082 -0.00028 -0.00022 0.00050 -0.00027 -0.00022 0.00050 -0.00040 0.00003 0.00037 -0.00040 0.00003 0.00037 0.00046 0.00046 -0.00092 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 0.00061 0.00061 0.00031 0.00031 -0.00026 -0.00011 -0.00011 -0.00038 -0.00038 -0.00025 -0.00025 -0.00057 -0.00057 -0.00020 -0.00020 0.00041 0.00037 0.00036 -0.00072 -0.00077 0.00036 0.00040 -0.00077 0.00037 0.00040 0.00044 -0.00057 0.00013 0.00044 -0.00057 0.00013 0.00017 0.00017 -0.00034 -0.00017 -0.00015 0.00015 0.00016 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00281 0.00089 0.00089 -0.00147 -0.00147 -0.00165 -0.00038 -0.00038 0.00072 0.00074 -0.00113 -0.00114 0.00173 0.00174 -0.00032 -0.00030 0.00063 0.00162 0.00168 -0.00329 -0.00136 -0.00056 0.00192 -0.00133 -0.00059 0.00192 -0.00148 -0.00006 0.00154 -0.00149 -0.00005 0.00154 0.00180 0.00182 -0.00362 -0.00126 -0.00100 0.00100 0.00126 0.00039 0.00041 0.00013 0.00015 -0.00039 -0.00041 -0.00013 -0.00016 -0.00012 -0.00002 -0.00014 -0.00004 0.00012 0.00003 0.00014 0.00005 0.00006 -0.00003 0.00015 0.00006 -0.00005 0.00003 -0.00015 -0.00007 -0.00390 0.00149 0.00150 -0.00116 -0.00116 -0.00191 -0.00049 -0.00049 0.00034 0.00036 -0.00138 -0.00138 0.00116 0.00117 -0.00052 -0.00051 0.00104 0.00198 0.00203 -0.00401 -0.00213 -0.00020 0.00232 -0.00210 -0.00022 0.00232 -0.00104 -0.00062 0.00166 -0.00105 -0.00062 0.00166 0.00197 0.00199 -0.00396 -0.00143 -0.00115 0.00115 0.00143 0.00043 0.00044 0.00016 0.00017 -0.00043 -0.00044 -0.00016 -0.00018 -0.00012 -0.00004 -0.00014 -0.00005 0.00012 0.00004 0.00014 0.00006 0.00006 -0.00001 0.00014 0.00007 -0.00005 0.00002 -0.00014 -0.00007 3.66221 3.42984 3.42984 3.40452 3.40453 2.60548 1.92210 1.92209 2.69450 2.69450 2.65986 2.65984 2.68065 2.68067 2.09308 2.09296 2.09714 2.12430 2.12424 2.03465 2.04342 2.11158 2.12819 2.04350 2.11153 2.12816 2.07943 2.09930 2.10446 2.07944 2.09933 2.10442 2.10834 2.10834 2.06650 0.00110 -3.14062 3.14063 -0.00109 -0.00036 3.14130 3.14135 -0.00017 0.00036 -3.14130 -3.14135 0.00017 0.00009 -3.14146 -3.14158 0.00006 -0.00009 3.14146 3.14158 -0.00006 -0.00013 3.14149 3.14151 -0.00006 0.00013 -3.14148 -3.14151 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000923 0.000342 0.005518 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283949e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 6 7 7 8 9 10 11 12 8 9 10 11 7 13 14 8 9 11 10 12 12 1.94 1.8142 1.8142 1.8022 1.8022 1.3798 1.0174 1.0174 1.4257 1.4257 1.4083 1.4083 1.4179 1.4179 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 7 13 6 6 8 2 2 7 3 3 7 4 4 9 5 5 8 1 1 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 119.9548 119.9471 120.0975 121.6001 121.5934 116.8065 117.2009 120.9959 121.8032 117.2041 120.9944 121.8015 119.202 120.3167 120.4814 119.2029 120.3182 120.4789 120.6862 120.6853 118.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0009 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 13 13 14 14 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 8 9 8 9 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 1 11 1 11 1 10 1 0.1449 -179.8784 179.8787 -0.1445 -0.0453 179.958 179.9769 -0.0198 0.0454 -179.9579 -179.9768 0.0199 0.0122 -179.9901 -179.9912 0.0065 -0.0121 179.99 179.9913 -0.0066 -0.0107 179.9946 179.9872 -0.0075 0.0105 -179.9947 -179.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.78689999999995 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.541204 0.000000 5.541197 5.419326 0.000000 3.265006 6.211112 3.022258 0.000000 3.265008 3.022267 6.211111 5.433119 0.000000 6.125551 3.001943 3.001959 5.098337 5.098332 0.000000 4.749815 2.710953 2.710956 4.001868 4.001868 1.375739 0.000000 4.186609 1.709623 4.008873 4.501505 2.661173 2.441272 1.422444 0.000000 4.186604 4.008867 1.709627 2.661172 4.501500 2.441278 1.422442 2.426173 0.000000 2.875753 4.502216 2.683713 1.709438 4.002881 3.715773 2.455383 2.792784 1.396207 0.000000 2.875759 2.683714 4.502212 4.002882 1.709442 3.715764 2.455377 1.396204 2.792775 2.411299 0.000000 1.891834 3.999453 3.999451 2.717757 2.717753 4.233718 2.857982 2.438348 2.438345 1.403756 1.403756 0.000000 6.706398 2.594412 4.004488 6.017182 5.184390 1.006675 2.086235 2.667888 3.359067 4.537132 4.055288 4.836197 0.000000 6.706408 4.004473 2.594440 5.184406 6.017183 1.006677 2.086240 3.359068 2.667904 4.055307 4.537131 4.836207 1.716969 0.000000 0.4588888 0.4069283 0.2156747 -9.99652 -9.98986 -9.98984 -9.98315 -9.98313 -9.97856 -9.21730 -9.21728 -9.20826 -9.20824 -7.04273 -7.04273 -7.03403 -7.03403 -7.02885 -7.02885 -7.02861 -7.02861 -7.02011 -7.02011 -7.01894 -7.01893 -0.90549 -0.86729 -0.86612 -0.82135 -0.81932 -0.78097 -0.75718 -0.67657 -0.66661 -0.58587 -0.57309 -0.52809 -0.50651 -0.46216 -0.45937 -0.43606 -0.42777 -0.42261 -0.38790 -0.38351 -0.37002 -0.35666 -0.31912 -0.31662 -0.31009 -0.30823 -0.29100 -0.28986 -0.28557 -0.25882 -0.25178 -0.22457 -0.19887 -0.07237 -0.06409 -0.05142 -0.00481 -0.00005 0.02850 0.04776 0.05120 0.05978 0.06072 0.07462 0.07646 0.10953 0.17966 0.18528 0.20680 0.21428 0.23445 0.25527 0.30918 0.32476 0.33445 0.34030 0.34605 0.34772 0.36063 0.36731 0.37047 0.37288 0.39438 0.39750 0.40317 0.41927 0.45120 0.45341 0.47274 0.49340 0.49856 0.50943 0.51066 0.54637 0.55595 0.62807 0.63083 0.64333 0.65132 0.65892 0.67757 0.69083 0.69736 0.71483 0.71697 0.76347 0.76815 0.80264 0.81100 0.87500 0.90780 0.97153 0.98598 1.01047 1.02609 1.04696 1.06609 1.12336 1.13329 1.23108 1.26608 1.41074 5.82979 5.83642 5.85035 5.85660 5.86535 5.87671 5.87671 5.87814 5.89628 5.91382 5.93141 5.96374 7.90527 8.83103 8.83622 8.97782 9.02499 22.20491 22.52501 22.53611 22.63996 22.64721 22.78204 31.46526 217.59686 217.75154 217.90593 217.91617 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 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-2.00066 -0.72092 0.90564 0.09614 1.10881 -0.41057 -0.39977 1.09186 0.35583 0.01060 -0.21434 0.28598 -0.10435 -0.77352 -0.00015 -0.00172 0.09025 0.03997 -0.03996 0.00004 0.00059 0.05662 -0.00443 0.02184 -0.17041 -0.08481 -0.18073 -0.06115 0.13055 -0.05061 -0.02511 -0.02560 0.00481 0.02079 0.02054 -0.00178 -0.00004 -0.02171 -0.03484 0.01358 0.01001 -0.01017 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 1.21393 0.79349 1.39159 0.90336 1.36094 0.49296 0.14480 0.53627 0.02641 0.00438 0.02386 0.74382 1.22404 0.97454 1.00951 1.09030 0.92184 1.78745 1.79887 1.80260 0.22787 0.22708 0.22740 0.73677 0.88051 0.92120 0.59679 0.81707 0.95347 0.74382 1.22404 0.97454 1.00951 1.09030 0.92184 1.78763 1.79869 1.80260 0.22786 0.22709 0.22740 0.73902 0.87826 0.92120 0.60028 0.81359 0.95347 0.74383 1.22402 0.97471 1.00923 1.09389 0.92023 1.78676 1.79988 1.80211 0.22795 0.22683 0.22732 0.72802 0.89558 0.91597 0.58196 0.81400 0.94385 0.74383 1.22402 0.97471 1.00923 1.09389 0.92022 1.78694 1.79969 1.80211 0.22793 0.22685 0.22732 0.73035 0.89325 0.91597 0.58543 0.81054 0.94385 1.15899 0.83142 0.81257 0.74247 1.00983 0.94929 1.21439 0.24577 0.17925 0.54987 1.17434 0.81403 0.76420 0.23243 0.92203 0.84660 0.81727 -0.58224 -0.04161 0.15700 1.17419 0.81400 0.73162 0.65399 0.82110 0.90225 0.92189 -0.02170 0.14114 0.27163 1.17419 0.81400 0.73162 0.65399 0.82227 0.90108 0.92189 -0.02035 0.13976 0.27163 1.17428 0.81391 0.74180 0.62134 0.84467 0.90930 0.86963 -0.02978 -0.11328 0.23125 1.17428 0.81391 0.74180 0.62134 0.84579 0.90818 0.86963 -0.02986 -0.11326 0.23125 1.17430 0.81404 0.72312 0.69332 0.91145 0.79520 0.89176 0.10947 -0.07996 0.27195 0.49199 0.18030 0.49199 0.18031 0.0178 3.5830 -0.0257 3.5831 -107.3924 -93.2285 -107.1337 0.0705 -0.0004 -0.0936 -4.8075 9.3564 -4.5489 0.0705 -0.0004 -0.0936 0.4541 122.2600 -0.1413 0.2930 31.2924 -0.0411 0.1210 25.1555 -0.3633 -0.0018 -2446.5055 -1997.7958 -121.5345 0.7196 -0.0009 1.5148 -1.5883 -0.0022 -0.7023 -767.4192 -442.2665 -421.0297 -0.2279 -0.0051 0.1059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.78689999999995 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.724409 0.000000 5.724375 5.532254 0.000000 3.319613 6.427516 3.221817 0.000000 3.319638 3.221899 6.427566 5.591376 0.000000 6.198620 3.010060 3.009981 5.220279 5.220399 0.000000 4.818849 2.772824 2.772860 4.121858 4.121901 1.379772 0.000000 4.249089 1.814205 4.089923 4.613794 2.776292 2.449051 1.425687 0.000000 4.249103 4.089893 1.814201 2.776266 4.613846 2.448962 1.425678 2.428670 0.000000 2.929478 4.625755 2.811724 1.802209 4.109035 3.739355 2.476247 2.811771 1.408258 0.000000 2.929470 2.811755 4.625799 4.109016 1.802216 3.739438 2.476284 1.408267 2.811818 2.438778 0.000000 1.940018 4.133616 4.133605 2.799695 2.799727 4.258603 2.878831 2.453447 2.453465 1.417925 1.417931 0.000000 6.764336 2.534757 4.022118 6.139572 5.276224 1.017387 2.083433 2.655751 3.366613 4.556231 4.057160 4.847451 0.000000 6.764157 4.022215 2.534479 5.275889 6.139605 1.017386 2.083353 3.366627 2.655486 4.056895 4.556202 4.847290 1.763031 0.000000 0.4377879 0.3838978 0.2045378 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= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 4186 NPrTT= 19349 LenC2= 3648 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.31D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 149 149 149 149 149 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2137.31399562757 -2137.33453720517 -0.020541577608 -2137.42545132325 -0.090914118081 -2137.44925002005 -0.023798696791 -2137.45704557902 -0.007795558970 -2137.45857812750 -0.001532548482 -2137.45864734696 -0.000069219466 -2137.45865119630 -0.000003849338 -2137.45865156082 -0.000000364517 -2137.45865160742 -0.000000046603 -2137.45865161010 -0.000000002676 -2137.45865161056 -0.000000000465 -2137.45865161058 -0.000000000015 -2137.45865161058 -0.000000000004 -2137.45865161 14 2.123031107948e+03 -7.184272999845e+03 1.861573218022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989892. IVT= 94409 IEndB= 94409 NGot= 402653184 MDV= 325635370 LenX= 325635370 LenY= 325610280 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.00078008e-03 1.40966598e+00 -1.01094521e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 17 17 17 7 6 6 6 6 6 6 1 1 -0.000096253 -0.019269735 -0.000006705 0.041232350 0.032326684 0.000011344 -0.040891460 0.032731917 0.000012011 -0.039851730 -0.028250562 -0.000018444 0.039557147 -0.028649452 -0.000018765 0.000005292 0.001522775 -0.000268796 -0.000006030 -0.002166518 0.000155666 -0.039327792 -0.010130512 -0.000006945 0.039218368 -0.010509666 -0.000006321 0.025485379 0.011674876 -0.000007188 -0.025358543 0.011917295 -0.000002861 0.000018392 0.005830748 0.000006117 0.010284013 0.001440847 0.000075161 -0.010269133 0.001531304 0.000075727 0.041232350 0.019369364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2137.47919583303 -2137.47925448261 -0.000058649578 -2137.47924715082 0.000007331784 -2137.47929755629 -0.000050405469 -2137.47930304801 -0.000005491719 -2137.47930308406 -0.000000036051 -2137.47930309612 -0.000000012062 -2137.47930309635 -0.000000000233 -2137.47930309650 -0.000000000142 -2137.47930309651 -0.000000000015 -2137.47930309650 0.000000000014 -2137.47930310 11 2.122064626274e+03 -7.123304460896e+03 1.831633862035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989892. IVT= 94409 IEndB= 94409 NGot= 402653184 MDV= 325635370 LenX= 325635370 LenY= 325610280 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= 12403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738233 -100.738226 -100.729617 -100.729615 -14.042940 -10.007254 -10.006647 -10.006634 -9.999056 -9.999034 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0.02601 0.01310 0.05666 0.06405 0.12774 0.01870 0.02161 0.03091 0.00009 -0.01668 -0.03201 0.00015 0.00011 -0.04363 0.00023 0.04076 0.00001 -0.01664 0.00005 0.04376 0.00005 -0.00451 -0.00005 -0.00009 -0.00851 0.00036 0.00049 0.07890 -0.00271 0.03340 0.20004 0.00095 0.51121 -0.92952 0.26737 -0.00328 1.74549 -0.92804 -0.06834 0.11250 0.20507 -0.68953 -0.00096 -0.23756 0.00017 -0.07527 -0.00012 -0.10691 -0.13209 0.11129 -0.24911 -0.05624 0.00898 0.01170 -0.00101 0.26927 -0.53256 -0.00792 -0.39989 -0.06288 0.27616 0.00306 -0.02344 -0.11785 -0.00102 -0.04669 -0.02371 0.17690 0.30941 -0.00127 -0.00810 0.69165 -0.14618 1.32073 -0.00496 0.00088 0.62704 -0.31214 -0.37244 1.95489 -0.65905 -0.96724 -0.21158 0.84604 -0.50352 -0.68094 1.23768 0.46694 0.18434 0.13700 0.20684 0.02705 -0.81944 0.00000 0.00042 0.09966 -0.06495 0.01875 -0.00021 0.00006 -0.03996 0.04105 -0.03002 -0.16650 0.08755 -0.15523 -0.17362 -0.08405 -0.01728 -0.03476 -0.02557 0.00456 0.01754 0.01889 0.00363 -0.00328 -0.02015 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-0.05728 0.36249 0.25881 0.30485 -0.35982 -0.05883 -0.31183 0.12976 0.33022 -0.44119 0.00439 -0.61644 -0.72849 -0.14486 -0.10958 0.68301 -0.00001 -0.00005 -0.01235 -0.02070 0.00279 0.00003 0.00000 -0.00465 -0.00762 0.00279 0.01861 0.01240 0.01193 0.04184 -0.00403 0.01429 0.00293 0.00600 -0.00763 0.00668 -0.00214 -0.00736 -0.00005 -0.01420 0.00759 -0.00071 -0.00318 -0.00289 0.00008 0.00005 0.00000 0.00005 0.00033 -0.00027 0.00001 0.00068 -0.00021 0.00050 0.00024 0.00145 0.00249 -0.00092 0.00105 -0.00026 -0.00034 -0.00016 0.00007 0.00209 0.00031 0.00002 0.00001 0.00000 0.00000 -0.00016 0.00022 0.00328 0.01039 -0.00348 -0.00234 -0.00444 0.00560 0.01080 -0.02093 -0.00561 0.02600 -0.01310 -0.05667 0.06405 -0.12775 0.01866 0.02163 -0.03090 0.00009 -0.01670 0.03199 -0.00015 0.00011 -0.04369 -0.00023 -0.04072 0.00001 0.01664 0.00005 0.04375 0.00005 0.00450 0.00004 -0.00009 -0.00849 -0.00036 0.00049 -0.07892 -0.00275 0.03342 -0.20000 0.00095 0.51118 -0.92923 -0.26738 -0.00328 -1.74559 -0.92824 0.06890 0.11263 -0.20476 -0.68943 -0.00096 -0.23747 -0.00017 0.07499 -0.00012 -0.10647 0.13251 0.11108 0.24934 -0.05613 0.00907 -0.01170 0.00016 -0.26933 -0.53259 -0.00792 -0.39986 0.06299 -0.27621 0.00305 -0.02342 0.11792 -0.00102 -0.04679 -0.02409 0.17677 -0.30936 -0.00129 0.00810 -0.69192 -0.14524 -1.32094 0.00496 0.00089 -0.62703 -0.31174 -0.37254 -1.95462 -0.65900 0.96705 0.21186 0.84616 0.50312 -0.68115 1.23834 0.46725 -0.18388 -0.13679 -0.20675 0.02699 -0.81936 0.00000 -0.00042 0.09963 0.06508 0.01873 0.00021 0.00006 0.03992 0.04106 0.03001 -0.16655 -0.08763 -0.15524 -0.17375 0.08402 0.01725 -0.03477 -0.02558 -0.00457 0.01754 0.01888 -0.00363 -0.00327 -0.02017 -0.03802 0.01826 0.01567 -0.00327 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 1.21595 0.78903 1.39303 0.88530 1.36377 0.50211 0.14993 0.54155 0.02475 0.00394 0.02363 0.74384 1.22400 0.97492 1.00978 1.09272 0.92730 1.78710 1.79724 1.80286 0.22842 0.22752 0.22764 0.72532 0.85568 0.92137 0.65146 0.82810 0.96995 0.74384 1.22400 0.97492 1.00978 1.09272 0.92730 1.78729 1.79704 1.80286 0.22840 0.22754 0.22764 0.72787 0.85313 0.92137 0.65498 0.82456 0.96995 0.74385 1.22399 0.97509 1.00947 1.09746 0.92159 1.78581 1.79879 1.80245 0.22848 0.22720 0.22753 0.70987 0.87813 0.91744 0.62052 0.82906 0.95856 0.74385 1.22399 0.97509 1.00947 1.09746 0.92158 1.78602 1.79858 1.80245 0.22846 0.22722 0.22753 0.71250 0.87550 0.91744 0.62400 0.82559 0.95856 1.15902 0.83140 0.81292 0.75193 1.00810 0.94163 1.20935 0.24793 0.17834 0.54282 1.17435 0.81405 0.76570 0.24267 0.91533 0.85232 0.81434 -0.53969 -0.03534 0.16702 1.17433 0.81402 0.72770 0.70181 0.78534 0.88110 0.91033 -0.02801 0.07910 0.26707 1.17433 0.81402 0.72770 0.70182 0.78678 0.87967 0.91033 -0.02751 0.07866 0.26707 1.17441 0.81396 0.73714 0.67411 0.81383 0.88899 0.85508 -0.01477 -0.11523 0.23127 1.17441 0.81396 0.73714 0.67412 0.81507 0.88774 0.85508 -0.01489 -0.11510 0.23127 1.17437 0.81407 0.72495 0.70157 0.89743 0.78226 0.88337 0.06293 -0.04123 0.27103 0.48534 0.18358 0.48534 0.18358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl Cl Cl Cl N C C C C C C H H 0.107004 0.004788 0.004796 0.044722 0.044723 -0.683446 0.829270 -0.312796 -0.312873 -0.058799 -0.058809 -0.270744 0.331085 0.331081 0.00000 6.69237777e-03 1.35792338e+00 -1.79928921e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0170 3.4515 -0.0046 3.4515 -108.8885 -93.0094 -107.8317 0.0785 -0.0001 -0.0166 -5.6453 10.2338 -4.5885 0.0785 -0.0001 -0.0166 0.4390 118.8912 -0.0581 0.2828 30.5895 -0.0181 0.1202 25.1983 -0.0701 -0.0003 -2570.6716 -2118.1445 -122.6196 0.8073 0.0010 1.4638 -0.3918 0.0009 -0.2691 -803.1616 -464.8978 -444.9831 -0.0774 -0.0007 0.1027 0 -2137.4793031 6.366E-9 6.968E-4 -4.1971206,7.6085662,-3.4114455,0.0583626,-0.0000659,-0.012367 C01 [X(C6H2Br1Cl4N1)] 0.0066924 1.3579234 -0.0017993 @ 0.000001129 0.000623821 -0.000002433 0.000078712 0.000066482 0.000003933 -0.000080892 0.000066254 0.000003944 0.000526721 0.000433510 -0.000001328 -0.000522583 0.000438314 -0.000001416 0.000001798 -0.000481888 -0.000086717 0.000014143 0.002351392 0.000034800 -0.000219144 -0.001473099 -0.000002613 0.000203823 -0.001480689 -0.000002454 -0.000682910 0.001067957 -0.000000659 0.000692861 0.001061217 -0.000000326 -0.000014341 -0.002347803 0.000002657 -0.000154149 -0.000162582 0.000026327 0.000154832 -0.000162885 0.000026283 307.78689999999995 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000288342 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2BrCl4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.78689999999995 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20495.inp" -scrdir="/scratch/" chk=000288342-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 000288342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 35 35 35 14 12 12 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 0 0 0 0 0 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 (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| 0.002351 0.000697 0.007052 0.002043 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.731984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.1266708384 157 339 157 60 60 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.78689999999995 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.724409 0.000000 5.724375 5.532254 0.000000 3.319613 6.427516 3.221817 0.000000 3.319638 3.221899 6.427566 5.591375 0.000000 6.198620 3.010060 3.009981 5.220279 5.220399 0.000000 4.818849 2.772824 2.772861 4.121858 4.121901 1.379771 0.000000 4.249089 1.814205 4.089924 4.613793 2.776292 2.449051 1.425687 0.000000 4.249103 4.089894 1.814201 2.776266 4.613846 2.448962 1.425679 2.428670 0.000000 2.929478 4.625756 2.811724 1.802209 4.109035 3.739356 2.476248 2.811772 1.408259 0.000000 2.929470 2.811755 4.625799 4.109016 1.802215 3.739438 2.476284 1.408266 2.811818 2.438778 0.000000 1.940017 4.133616 4.133605 2.799695 2.799726 4.258603 2.878832 2.453447 2.453466 1.417925 1.417931 0.000000 6.764335 2.534758 4.022118 6.139572 5.276225 1.017387 2.083432 2.655751 3.366612 4.556232 4.057160 4.847451 0.000000 6.764157 4.022215 2.534479 5.275890 6.139605 1.017386 2.083353 3.366628 2.655486 4.056895 4.556202 4.847291 1.763031 0.000000 C6H2BrCl4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.78689999999995 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrClClClClNC3C3C3C3C3C3HH/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;s6;/rC:;;;;;;;;;;;;;; 0.4377879 0.3838978 0.2045378 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= 4186 NPrTT= 19349 LenC2= 3648 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.31D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 149 149 149 149 149 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2137.35096360090 -2137.36296901169 -0.012005410797 -2137.43695211719 -0.073983105492 -2137.46850651137 -0.031554394184 -2137.47759326410 -0.009086752728 -2137.47915661756 -0.001563353460 -2137.47929290748 -0.000136289918 -2137.47930210738 -0.000009199902 -2137.47930285079 -0.000000743411 -2137.47930298666 -0.000000135871 -2137.47930299532 -0.000000008657 -2137.47930299589 -0.000000000568 -2137.47930299595 -0.000000000059 -2137.47930299591 0.000000000032 -2137.47930300 14 2.122064625652e+03 -7.123304466920e+03 1.831633867433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990140. IVT= 94657 IEndB= 94657 NGot= 402653184 MDV= 325635122 LenX= 325635122 LenY= 325610032 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652883 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78900190. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 1.29D-14 2.22D-09 XBig12= 4.04D+02 1.38D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.29D-14 2.22D-09 XBig12= 6.27D+01 1.67D+00. 42 vectors produced by pass 2 Test12= 1.29D-14 2.22D-09 XBig12= 1.04D+00 2.19D-01. 42 vectors produced by pass 3 Test12= 1.29D-14 2.22D-09 XBig12= 2.86D-03 8.41D-03. 41 vectors produced by pass 4 Test12= 1.29D-14 2.22D-09 XBig12= 2.58D-06 2.61D-04. 17 vectors produced by pass 5 Test12= 1.29D-14 2.22D-09 XBig12= 9.79D-10 6.06D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 2.22D-09 XBig12= 1.88D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 1.29D-14 2.22D-09 XBig12= 3.30D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 230 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.447 0.009 163.212 -0.014 0.000 43.462 343.827 0.000 311.231 -0.037 0.000 60.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.100S 2018-04-14T15:29:09.000+02:00 -100.73823 -100.73823 -100.72962 -100.72961 -14.04294 -10.00725 -10.00665 -10.00663 -9.99906 -9.99903 -9.99291 -9.21706 -9.21705 -9.20848 -9.20847 -7.04313 -7.04312 -7.03501 -7.03501 -7.02878 -7.02877 -7.02871 -7.02871 -7.02037 -7.02037 -7.01945 -7.01944 -0.89897 -0.85408 -0.83808 -0.80363 -0.79916 -0.77246 -0.75892 -0.68428 -0.67878 -0.58546 -0.57995 -0.52552 -0.50549 -0.46076 -0.45490 -0.42998 -0.42250 -0.41725 -0.38350 -0.37808 -0.35636 -0.35349 -0.31512 -0.31259 -0.30837 -0.30567 -0.29365 -0.28982 -0.28831 -0.26471 -0.25470 -0.23657 -0.20742 -0.10628 -0.07688 -0.06156 -0.04889 -0.03810 -0.01666 0.01467 0.05081 0.05295 0.05607 0.06030 0.06381 0.10096 0.17780 0.18301 0.19704 0.20675 0.22436 0.25172 0.31069 0.31983 0.32999 0.33045 0.34085 0.34313 0.35253 0.35832 0.36733 0.36801 0.39079 0.39152 0.39160 0.41087 0.45262 0.45317 0.47532 0.48791 0.48879 0.49516 0.50756 0.53436 0.56265 0.61754 0.62784 0.64112 0.65268 0.65803 0.66994 0.67238 0.69770 0.70467 0.70944 0.76621 0.77143 0.79219 0.80558 0.85285 0.88404 0.94620 0.95403 1.00228 1.00612 1.04094 1.06030 1.12072 1.13671 1.20886 1.23795 1.41324 5.83097 5.83623 5.84063 5.84337 5.85843 5.87065 5.87177 5.88108 5.89294 5.90748 5.93515 5.96478 7.70076 8.78145 8.78783 8.90816 8.95645 22.18716 22.50545 22.51960 22.61842 22.62692 22.75518 31.46068 217.56661 217.69369 217.81604 217.82869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl Cl Cl Cl N C C C C C C H H 0.107003 0.004788 0.004796 0.044721 0.044725 -0.683446 0.829271 -0.312796 -0.312874 -0.058784 -0.058827 -0.270743 0.331084 0.331081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl Cl Cl Cl N C C C C C C 0.107003 0.004788 0.004796 0.044721 0.044725 -0.021281 0.829271 -0.312796 -0.312874 -0.058784 -0.058827 -0.270743 0.00000 1.35793988e+00 -8.15354217e-06 2.07106192e-03 1.77447063e+02 9.04778048e-03 1.63212232e+02 -1.35065804e-02 3.91568468e-05 4.34619194e+01 -0.5434 -0.0014 0.0017 0.0028 4.2980 6.9476 59.4678 67.0943 103.8982 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 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 59.4664 67.0937 103.8979 154.7082 165.5087 188.9285 205.6726 211.8967 273.9925 301.8986 313.2624 317.2560 325.3580 331.5850 437.5214 470.9496 497.0563 563.5154 596.0486 622.8263 624.3747 675.6089 768.4098 809.2630 932.5857 1069.2610 1082.1094 1245.6322 1332.6282 1374.4204 1444.0754 1525.1336 1576.7651 1628.1216 3539.4677 3684.2622 19.9658 34.0728 10.5785 39.7619 8.7009 39.7886 34.2078 31.8232 21.9004 15.2899 8.3351 8.2562 31.3601 4.6436 11.3495 1.0544 1.2223 11.7526 8.8831 5.6626 12.0182 11.0032 12.0271 12.4850 10.2524 10.1855 1.5798 10.9117 6.7211 11.9472 8.3293 8.7385 3.2242 1.5342 1.0449 1.1045 0.0416 0.0904 0.0673 0.5607 0.1404 0.8368 0.8526 0.8419 0.9687 0.8211 0.4819 0.4896 1.9559 0.3008 1.2800 0.1378 0.1779 2.1989 1.8594 1.2942 2.7605 2.9591 4.1841 4.8175 5.2536 6.8612 1.0900 9.9752 7.0325 13.2970 10.2339 11.9757 4.7229 2.3961 7.7125 8.8330 0.7028 0.0000 0.4714 0.5518 5.0821 0.0264 0.3473 0.0922 0.3439 1.3669 0.0000 2.6909 0.2369 5.1439 5.2339 0.0008 290.0919 0.0000 17.6509 30.9809 3.0636 50.6540 13.6305 0.9984 9.2977 17.1503 79.0153 30.7117 133.4658 4.5608 152.3968 4.6761 12.5417 330.7462 112.6693 52.6974 35 17 17 17 17 7 6 6 6 6 6 6 1 1 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 0.39 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.45 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.26 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.50 0.00 -0.31 -0.03 0.00 0.31 -0.03 0.00 0.16 -0.34 0.00 -0.16 -0.34 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 -0.06 -0.15 0.00 0.06 -0.15 0.00 0.03 -0.25 0.00 -0.03 -0.25 0.00 0.00 -0.25 0.00 -0.08 0.05 0.00 0.08 0.05 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.29 0.00 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.35 0.00 0.00 0.45 0.00 0.00 0.45 0.43 0.00 0.00 -0.28 0.28 0.00 -0.28 -0.28 0.00 -0.34 0.27 0.00 -0.34 -0.27 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.09 0.05 0.00 0.09 -0.05 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.46 -0.25 0.00 0.45 0.25 0.00 -0.42 0.19 0.00 -0.43 -0.19 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.00 -0.06 0.00 -0.42 0.06 0.00 0.42 0.06 0.00 -0.49 0.11 0.00 0.49 0.11 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 -0.02 -0.13 0.00 0.02 -0.13 0.00 -0.01 -0.12 0.00 0.01 -0.12 0.00 0.00 -0.08 0.00 -0.11 0.10 0.00 0.11 0.10 0.00 0.30 0.00 0.00 -0.03 -0.18 0.00 -0.03 0.18 0.00 -0.03 -0.32 0.00 -0.03 0.32 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 -0.23 0.03 0.00 -0.23 -0.03 0.00 -0.18 -0.11 0.00 -0.18 0.11 0.00 -0.03 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 0.00 -0.02 0.00 0.11 0.30 0.00 -0.11 0.30 0.00 -0.12 -0.23 0.00 0.12 -0.23 0.00 0.00 -0.29 0.00 0.00 0.05 0.00 0.15 0.12 0.00 -0.15 0.12 0.00 -0.13 -0.09 0.00 0.13 -0.09 0.00 0.00 -0.04 0.00 0.22 -0.42 0.00 -0.22 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 -0.33 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.50 0.00 0.00 0.42 0.00 0.00 0.42 -0.08 0.00 0.00 0.24 0.47 0.00 0.24 -0.47 0.00 -0.16 -0.33 0.00 -0.16 0.33 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.06 0.21 0.00 0.06 -0.21 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.08 -0.02 0.00 -0.08 -0.02 0.00 -0.08 -0.08 0.00 0.08 -0.08 0.00 0.00 0.41 0.00 0.00 0.07 0.00 -0.04 0.02 0.00 0.04 0.02 0.00 0.01 -0.06 0.00 -0.01 -0.06 0.00 0.00 -0.07 0.00 -0.26 0.56 0.00 0.26 0.56 0.00 0.03 0.00 0.00 0.09 0.12 0.00 0.09 -0.12 0.00 0.14 0.18 0.00 0.14 -0.18 0.00 -0.45 0.00 0.00 -0.37 0.00 0.00 -0.16 0.09 0.00 -0.16 -0.09 0.00 -0.10 0.02 0.00 -0.10 -0.02 0.00 -0.07 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.02 0.00 0.06 0.04 0.00 -0.06 0.04 0.00 -0.01 0.09 0.00 0.01 0.09 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 -0.23 0.04 0.00 0.23 0.04 0.00 0.28 -0.26 0.00 -0.28 -0.26 0.00 0.00 -0.44 0.00 0.31 -0.28 0.00 -0.31 -0.28 0.00 0.00 0.00 0.00 0.04 0.10 0.00 -0.04 0.10 0.00 0.05 0.08 0.00 -0.05 0.08 0.00 0.00 0.04 0.00 0.00 -0.33 0.00 0.08 -0.25 0.00 -0.08 -0.25 0.00 -0.06 -0.12 0.00 0.06 -0.12 0.00 0.00 -0.11 0.00 -0.48 0.32 0.00 0.48 0.32 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.56 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.55 0.00 0.00 -0.06 0.00 0.00 -0.06 0.07 0.00 0.00 0.07 0.07 0.00 0.07 -0.07 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 0.31 0.00 0.00 0.19 0.00 0.00 -0.20 -0.16 0.00 -0.20 0.16 0.00 -0.31 0.17 0.00 -0.31 -0.17 0.00 -0.53 0.00 0.00 0.30 0.02 0.00 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.57 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 0.33 0.00 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