Gaussian 09 GINC-KIMIK2124 CBGUSER 000095578 EM64L-G09RevD.01 20-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 195.9776999999999 0 1 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10309.inp" -scrdir="/scratch/" chk=000095578.chk nprocshared=8 mem=31GB #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 000095578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 9 10 9 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.9598 1.3666 1.4309 1.2243 1.5338 1.529 1.0952 1.0973 1.5248 1.0983 1.0977 1.521 1.0961 1.096 1.5113 1.0939 1.0944 1.0947 1.0947 1.0941 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 18 18 19 2 2 3 2 2 2 21 21 22 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 8 8 8 9 9 9 10 10 10 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 3 7 7 21 22 23 22 23 23 115.5529 113.4076 110.5023 108.8438 107.9789 109.129 106.7608 114.407 109.0545 108.2624 110.0752 108.9545 105.7121 111.3487 109.781 109.8047 109.2886 109.2508 107.2747 109.1224 106.1654 105.7065 112.4876 112.9909 109.9128 110.234 111.0102 111.0248 108.0784 108.0678 108.3187 125.5992 109.111 125.2536 110.2492 110.2574 108.1187 110.7207 108.7168 108.7097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 17 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 7 21 22 23 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 -0.0007 177.9014 61.3063 -61.2504 -179.9701 177.6439 -58.6098 55.9519 -60.9591 62.7872 177.349 55.9726 179.719 -65.7193 -179.7104 59.1266 -58.5789 57.4884 -63.6747 178.6199 -58.1987 -179.3617 62.9328 63.7257 -178.7291 -53.555 -59.472 58.0732 -176.7528 -174.9626 -57.4174 67.7566 179.9114 60.1856 -60.3665 -58.6383 -178.3641 61.0838 58.4567 -61.2691 178.1788 -170.6643 7.2469 70.0519 -112.037 -56.7868 121.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 3655 NPrTT= 17812 LenC2= 3432 LenP2D= 11842. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.42D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00289 0.00343 0.00432 0.00475 0.01282 0.02248 0.03484 0.03572 0.03592 0.04131 0.04485 0.04771 0.04836 0.04891 0.05553 0.05603 0.06127 0.08202 0.08346 0.08401 0.10007 0.10747 0.10899 0.11797 0.12232 0.12280 0.14463 0.15471 0.15977 0.15999 0.16049 0.16215 0.16453 0.18107 0.21310 0.21507 0.22086 0.22177 0.23758 0.24408 0.26952 0.28938 0.29591 0.30029 0.31268 0.31756 0.33911 0.34000 0.34020 0.34122 0.34166 0.34255 0.34274 0.34301 0.34335 0.34347 0.34387 0.34492 0.36735 0.41382 0.49523 0.94692 RFO step: Lambda=-1.10375675D-08. 1 2 3 0.00231282 0.00000371 0.00000000 0.00000305 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.89434 2.63293 2.80564 2.36358 2.91502 2.92162 2.09238 2.09797 2.89081 2.08837 2.10166 2.91725 2.09523 2.09633 2.87945 2.08057 2.08868 2.09069 2.09039 2.08414 2.08398 2.07566 2.01708 1.95891 1.91172 1.91336 1.90948 1.90742 1.86032 1.99991 1.93869 1.90292 1.90618 1.85729 1.85126 1.96574 1.90513 1.90989 1.91246 1.91156 1.85581 1.93689 1.83698 1.79114 1.97648 1.98095 1.92715 1.94438 1.93778 1.93727 1.88158 1.88141 1.87872 2.16117 1.92269 2.19909 1.92326 1.91814 1.82804 1.90791 1.94357 1.94183 -0.05919 3.10406 1.04683 -1.05679 3.13895 3.08667 -1.02619 1.00773 -1.07193 1.09840 3.13232 0.96355 3.13388 -1.11538 -3.13474 1.02014 -1.00419 1.02258 -1.10572 -3.13006 -1.00823 -3.13654 1.12231 1.15574 -3.06592 -0.85065 -1.03173 1.02980 -3.03812 -3.02309 -0.96156 1.25370 -3.13738 1.04844 -1.04057 -1.01323 -3.11060 1.08358 1.01620 -1.08116 3.11301 -1.56417 1.59966 2.60029 -0.51907 0.35698 -2.76238 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 -0.00001 -0.00001 0.00010 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00008 -0.00012 -0.00014 0.00010 0.00013 0.00005 -0.00002 -0.00005 -0.00012 0.00005 0.00004 0.00002 0.00008 0.00004 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00009 0.00005 0.00017 -0.00013 -0.00002 -0.00012 -0.00003 0.00008 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00007 0.00006 -0.00009 -0.00001 -0.00008 0.00008 0.00005 -0.00007 0.00003 -0.00014 -0.00002 -0.00003 -0.00132 -0.00142 -0.00135 -0.00133 -0.00143 -0.00137 -0.00138 -0.00147 -0.00141 -0.00169 -0.00169 -0.00166 -0.00153 -0.00153 -0.00150 -0.00161 -0.00161 -0.00158 -0.00044 -0.00041 -0.00070 -0.00027 -0.00023 -0.00053 -0.00039 -0.00036 -0.00065 -0.00072 -0.00074 -0.00074 -0.00069 -0.00071 -0.00071 -0.00072 -0.00074 -0.00074 -0.00058 -0.00048 -0.00065 -0.00055 -0.00042 -0.00032 -0.00014 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00007 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00008 -0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00007 0.00006 0.00007 -0.00007 -0.00006 -0.00002 0.00000 0.00014 0.00000 -0.00010 -0.00002 -0.00001 -0.00002 0.00006 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00008 0.00001 -0.00005 0.00012 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 0.00009 -0.00005 0.00014 0.00005 0.00003 -0.00009 -0.00007 0.00010 0.00007 -0.00003 -0.00013 -0.00014 -0.00054 -0.00046 -0.00055 -0.00052 -0.00044 -0.00053 -0.00051 -0.00043 -0.00052 -0.00064 -0.00066 -0.00063 -0.00073 -0.00075 -0.00073 -0.00069 -0.00071 -0.00069 -0.00047 -0.00044 -0.00031 -0.00056 -0.00053 -0.00040 -0.00051 -0.00048 -0.00035 -0.00060 -0.00058 -0.00057 -0.00057 -0.00055 -0.00054 -0.00057 -0.00055 -0.00054 -0.00013 -0.00015 -0.00012 -0.00014 -0.00016 -0.00018 -0.00030 0.00005 0.00001 -0.00002 0.00009 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00007 0.00004 0.00007 0.00003 -0.00002 0.00009 -0.00013 -0.00004 0.00002 0.00001 0.00006 0.00010 0.00002 -0.00009 -0.00005 0.00003 -0.00001 0.00005 0.00009 0.00008 -0.00012 -0.00007 0.00000 0.00001 0.00007 0.00000 -0.00004 0.00000 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00011 -0.00018 -0.00015 -0.00017 -0.00186 -0.00188 -0.00190 -0.00185 -0.00187 -0.00189 -0.00189 -0.00190 -0.00193 -0.00233 -0.00235 -0.00229 -0.00226 -0.00228 -0.00223 -0.00230 -0.00232 -0.00226 -0.00091 -0.00085 -0.00101 -0.00083 -0.00076 -0.00093 -0.00091 -0.00084 -0.00101 -0.00132 -0.00131 -0.00131 -0.00126 -0.00125 -0.00125 -0.00129 -0.00128 -0.00128 -0.00071 -0.00063 -0.00077 -0.00069 -0.00057 -0.00050 3.89404 2.63297 2.80565 2.36356 2.91511 2.92159 2.09237 2.09794 2.89084 2.08835 2.10165 2.91723 2.09524 2.09632 2.87953 2.08056 2.08868 2.09069 2.09038 2.08413 2.08399 2.07565 2.01707 1.95886 1.91165 1.91340 1.90955 1.90745 1.86031 2.00000 1.93856 1.90288 1.90619 1.85730 1.85132 1.96584 1.90515 1.90980 1.91241 1.91159 1.85580 1.93695 1.83707 1.79123 1.97635 1.98089 1.92715 1.94439 1.93785 1.93727 1.88153 1.88141 1.87868 2.16112 1.92272 2.19912 1.92327 1.91818 1.82808 1.90786 1.94356 1.94181 -0.05916 3.10416 1.04665 -1.05694 3.13878 3.08480 -1.02806 1.00583 -1.07379 1.09653 3.13043 0.96166 3.13198 -1.11731 -3.13707 1.01779 -1.00649 1.02032 -1.10800 -3.13228 -1.01053 -3.13886 1.12005 1.15483 -3.06676 -0.85166 -1.03255 1.02904 -3.03904 -3.02399 -0.96240 1.25270 -3.13870 1.04712 -1.04188 -1.01449 -3.11185 1.08233 1.01491 -1.08245 3.11173 -1.56488 1.59902 2.59952 -0.51976 0.35641 -2.76287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.010091 0.002313 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.590553e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 9 10 9 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 2.0608 1.3933 1.4847 1.2508 1.5426 1.5461 1.1072 1.1102 1.5297 1.1051 1.1122 1.5437 1.1087 1.1093 1.5237 1.101 1.1053 1.1063 1.1062 1.1029 1.1028 1.0984 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 18 18 19 2 2 3 2 2 2 21 21 22 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 8 8 8 9 9 9 10 10 10 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 3 7 7 21 22 23 22 23 23 115.5701 112.2373 109.5335 109.6275 109.4052 109.2871 106.5887 114.5866 111.0786 109.0296 109.2159 106.4151 106.0697 112.6288 109.1556 109.4286 109.5756 109.5244 106.3302 110.9757 105.2512 102.625 113.2437 113.5003 110.4178 111.405 111.0266 110.9972 107.8064 107.7971 107.6426 123.8262 110.1623 125.9986 110.1947 109.9011 104.7393 109.3151 111.3586 111.2587 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 7 21 22 23 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 -3.3913 177.8493 59.979 -60.5497 179.8487 176.8529 -58.7961 57.7389 -61.4173 62.9337 179.4688 55.2074 179.5584 -63.9066 -179.6074 58.4498 -57.5361 58.5895 -63.3533 -179.3391 -57.7675 -179.7103 64.3038 66.2193 -175.6641 -48.7386 -59.1135 59.0031 -174.0714 -173.2102 -55.0936 71.832 -179.7587 60.0711 -59.6202 -58.0538 -178.224 62.0847 58.2241 -61.9461 178.3626 -89.6203 91.6535 148.9857 -29.7405 20.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.034775 0.000000 2.906317 2.305264 0.000000 3.306535 4.363620 4.802912 0.000000 2.850233 2.978665 3.447895 1.533792 0.000000 4.689267 5.357177 5.964904 1.529001 2.560018 0.000000 1.959840 2.346073 2.432894 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-0.03068 -0.02490 0.00035 -0.00321 -0.01218 -0.02201 -0.00831 -0.01201 -0.05086 0.01376 0.06716 -0.11692 0.05764 0.04761 0.11702 -0.04875 0.13891 0.34841 0.12216 0.04503 0.09017 -0.06551 -0.05783 -0.05551 0.09690 0.02351 -0.38841 0.48029 0.21655 1.18160 0.11781 -0.01959 0.16676 0.09251 0.28391 0.31332 0.08044 0.09446 0.15890 0.06228 0.00218 0.02322 0.00191 0.00557 0.00418 0.00367 0.00154 0.00685 -0.00359 -0.00041 -0.00043 -0.00058 0.00080 0.00227 0.00030 0.00017 0.00017 0.00011 0.00234 0.01069 -0.00815 0.00283 -0.00200 0.00255 0.00509 -0.01120 0.00374 0.03342 0.00918 -0.02135 -0.04801 -0.06680 0.00515 -0.11185 -0.02986 -0.08788 0.00387 -0.02007 0.01672 0.13147 -0.03643 0.00961 0.01288 -0.00571 -0.00307 0.00257 0.00274 0.02623 0.01103 0.01075 -0.07118 0.08640 -0.03736 -0.08052 0.17844 -0.20556 -0.26826 -0.04509 -0.22556 -0.42054 -0.82282 1.06018 1.10181 0.37735 -0.76004 0.28961 0.31574 0.36405 -0.45850 0.26832 0.23605 -0.19024 0.00903 0.57340 -0.50281 -0.25333 -0.21813 -0.39097 0.14025 -0.11731 0.34651 -0.67962 -0.43417 -1.31599 -0.21068 0.17361 -0.60408 -0.34937 0.38072 0.12592 0.48489 -0.74685 -0.25150 0.00922 -0.05808 -0.46416 0.38159 0.16950 0.21301 -0.23435 0.01468 0.35440 -0.50960 -1.44156 -0.74482 -0.42755 -0.22939 -0.28836 0.04941 0.22252 0.10717 -0.31043 0.01874 0.93960 -0.97068 -0.42349 -2.02555 -0.15249 -0.01336 -0.29143 -0.30270 -0.37474 -0.44697 -0.10023 0.35650 0.07492 -0.13847 0.01117 -0.11750 -0.02720 -0.03357 -0.01673 -0.01150 -0.00484 0.04734 0.02000 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21264 0.76809 1.37096 0.93966 1.35095 0.53131 0.17521 0.52448 0.03493 0.02611 0.03031 1.13231 0.85936 0.94851 0.86813 1.10909 1.09700 1.24863 0.28159 0.24555 0.44973 1.13251 0.85914 0.97876 0.84390 1.18567 1.18236 1.02155 0.32337 0.33745 0.31713 1.17426 0.81421 0.72619 0.60264 0.85330 0.92061 0.90249 0.03311 0.14765 0.13899 1.17426 0.81418 0.72704 0.60432 0.85932 0.90754 0.91071 0.03982 0.18146 0.16673 1.17425 0.81427 0.72594 0.59202 0.86432 0.90551 0.90686 0.04343 0.16947 0.17395 1.17439 0.81393 0.72087 0.81466 0.89413 0.74705 0.95569 0.12303 0.10297 0.28517 1.17422 0.81434 0.72672 0.67183 0.88339 0.92294 0.91738 0.14875 0.22394 0.21301 1.17454 0.81388 0.80462 0.18244 0.90063 0.79807 0.77656 0.04634 0.05233 0.13850 1.17428 0.81435 0.75135 0.65786 0.74172 0.95462 0.97158 0.07128 0.19127 0.18756 0.51595 0.26820 0.51835 0.28986 0.51388 0.24252 0.51348 0.24889 0.51895 0.27521 0.51941 0.28256 0.51079 0.17057 0.51577 0.26400 0.51535 0.27251 0.51497 0.26871 0.51386 0.24219 0.51361 0.24134 0.51574 0.24589 -0.3714 -3.7281 -0.7555 3.8220 -66.0720 -74.2112 -70.3756 -8.5632 -2.9208 -1.5989 4.1476 -3.9916 -0.1560 -8.5632 -2.9208 -1.5989 47.2932 -67.1214 3.6356 9.1747 -50.7244 -4.4610 6.0317 -21.4952 3.8187 -6.1335 -2518.3319 -833.7290 -155.6284 -103.0153 -41.5326 -38.4015 26.6106 3.4525 14.8779 -553.6698 -461.5197 -180.3943 -6.9967 -3.5649 -3.0551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480181 0.000000 3.597023 2.333624 0.000000 3.457932 4.907977 4.478591 0.000000 2.973890 3.692887 2.953663 1.542561 0.000000 4.850022 6.191271 5.382962 1.546053 2.564149 0.000000 2.060796 2.393021 2.475180 2.585198 1.529749 3.949528 0.000000 5.772636 7.444792 6.850883 2.571000 3.944242 1.543743 5.154983 0.000000 2.867176 1.393285 1.250751 3.941220 2.549843 5.110100 1.523742 6.463522 0.000000 4.690556 1.484682 2.747701 6.270897 4.931869 7.456477 3.770703 8.788917 2.435403 0.000000 2.982173 5.228290 4.852529 1.107239 2.178905 2.180315 2.851964 2.803475 4.282156 6.616843 0.000000 3.833558 4.911032 4.961593 1.110196 2.182323 2.180984 2.807308 2.796305 4.209894 6.332413 1.777755 0.000000 3.106956 4.122870 2.760045 2.197039 1.105118 2.821061 2.161999 4.263050 2.787187 5.182762 2.551501 3.108530 0.000000 3.947530 3.754082 2.982670 2.176033 1.112153 2.783629 2.130394 4.221506 2.714538 4.857160 3.092879 2.534067 1.771607 0.000000 4.934853 6.472931 5.294113 2.178204 2.790868 1.108748 4.241502 2.181611 5.246276 7.643968 2.528762 3.093994 2.592846 3.109813 0.000000 5.491736 6.215683 5.385017 2.182173 2.788133 1.109331 4.209279 2.181384 5.181661 7.393470 3.095450 2.539338 3.133698 2.545647 1.775277 0.000000 2.539859 2.439115 3.318702 2.816756 2.212578 4.262422 1.100989 5.275958 2.168983 3.916728 3.128450 2.589578 3.105638 2.588087 4.793845 4.461801 0.000000 6.761430 8.345725 7.569422 3.534679 4.760652 2.202322 6.087034 1.105281 7.306076 9.636486 3.817641 3.814148 4.948243 4.905639 2.527566 2.528137 6.268430 0.000000 6.047930 7.485161 7.207503 2.839262 4.269235 2.198350 5.309539 1.106345 6.666958 8.869243 3.170811 2.610783 4.825695 4.444228 3.108137 2.546920 5.200357 1.787044 0.000000 5.542818 7.700565 7.139035 2.835209 4.270439 2.197857 5.334370 1.106185 6.716932 9.079670 2.615377 3.154655 4.490934 4.791434 2.547780 3.107801 5.488481 1.786808 1.785909 0.000000 5.374980 2.133338 2.710151 6.447636 5.032873 7.467111 4.137647 8.866639 2.726575 1.102877 6.943015 6.536886 5.242297 4.733485 7.630100 7.254971 4.349075 9.628702 8.964339 9.271859 0.000000 4.631695 2.129579 2.754617 6.643323 5.264023 7.824329 4.111720 9.182136 2.726164 1.102797 6.859985 6.850133 5.312569 5.340769 7.876143 7.861260 4.459150 10.024022 9.369628 9.381521 1.799188 0.000000 5.272002 2.059259 3.810832 6.944012 5.720177 8.202021 4.450186 9.456476 3.312652 1.098392 7.271268 6.859416 6.095678 5.640797 8.487823 8.133640 4.354377 10.346132 9.432213 9.740297 1.818018 1.816869 0.000000 1.2073728 0.4519022 0.3559545 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3655 NPrTT= 17812 LenC2= 3402 LenP2D= 11662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.77D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -437.544985072498 -437.528499233624 0.016485838874 -437.710102808367 -0.181603574743 -437.621287101451 0.088815706916 -437.783758616205 -0.162471514754 -437.809567492994 -0.025808876789 -437.809734881626 -0.000167388632 -437.809786448683 -0.000051567057 -437.809793340312 -0.000006891630 -437.809793535244 -0.000000194932 -437.809793578152 -0.000000042908 -437.809793579233 -0.000000001081 -437.809793579384 -0.000000000152 -437.809793579395 -0.000000000011 -437.809793579 14 4.274152878303e+02 -2.043183287846e+03 6.646118790452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153529. IVT= 68761 IEndB= 68761 NGot= 4160749568 MDV= 4127644552 LenX= 4127644552 LenY= 4127627982 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.46100375e-01 -1.46675861e+00 -2.97233561e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006934878 0.025984435 -0.001656354 -0.016575913 -0.011863133 -0.011155185 0.028004138 0.010413332 0.019960114 0.002181842 -0.000539690 0.000443945 -0.008851097 -0.005653084 0.001573257 0.003696327 -0.000195685 -0.001559208 -0.003068984 -0.003501762 0.003119716 -0.004712187 -0.001822585 0.001524238 -0.017205325 0.002087658 -0.013110132 0.021059544 -0.012960735 0.004705025 0.000735822 0.007530347 0.000154001 -0.000996729 -0.000954698 -0.008379502 0.002490860 0.003308823 0.005490002 0.003663233 -0.006768566 -0.003129675 0.001489612 0.000474831 0.007924897 0.002101633 -0.008259267 0.000499646 -0.002274731 -0.003628584 -0.005052847 -0.006900058 -0.002884336 0.002054644 -0.001350066 -0.000723770 -0.007178403 -0.002220921 0.006811938 0.000207511 0.003799259 0.002558755 0.005991734 0.005680838 0.004800079 0.000896063 -0.003812216 -0.004214302 -0.003323487 0.028004138 0.008170104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.823644937211 -437.823666322178 -0.000021384967 -437.823666319111 0.000000003067 -437.823666363957 -0.000000044846 -437.823666418262 -0.000000054305 -437.823666419887 -0.000000001625 -437.823666419935 -0.000000000048 -437.823666419947 -0.000000000013 -437.823666420 8 4.267950757214e+02 -2.021207214279e+03 6.540664779481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153529. IVT= 68761 IEndB= 68761 NGot= 4160749568 MDV= 4127644552 LenX= 4127644552 LenY= 4127627982 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= 8128 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 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 -18.820972 -18.774263 -10.043592 -9.977265 -9.958757 -9.913532 -9.897447 -9.895161 -9.883233 -1.021711 -0.944183 -0.774105 -0.721542 -0.691949 -0.670472 -0.621944 -0.562545 -0.523687 -0.507262 -0.467161 -0.440985 -0.428553 -0.422344 -0.394893 -0.390935 -0.383835 -0.369253 -0.361426 -0.334091 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57.409116 57.404878 57.395092 57.381036 57.369443 105.849314 105.841930 4.267950757214D+02 PT1345.100S 2017-06-20T18:05:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O C C C C C C C H H H H H H H H H H H H H 0.035343 -0.239897 -0.181842 -0.313451 -0.385383 -0.370030 -0.631877 -0.696509 0.312079 -0.515870 0.215848 0.191786 0.243592 0.237629 0.205844 0.198033 0.318640 0.220226 0.212141 0.216318 0.243957 0.245048 0.238376 0.00000 -9.91353 -9.89745 -9.89516 -9.88323 -1.02171 -0.94418 -0.77410 -0.72154 -0.69195 -0.67047 -0.62194 -0.56255 -0.52369 -0.50726 -0.46716 -0.44099 -0.42855 -0.42234 -0.39489 -0.39094 -0.38383 -0.36925 -0.36143 -0.33409 -0.32783 -0.31878 -0.30373 -0.29637 -0.29041 -0.28403 -0.27028 -0.25411 -0.24543 -0.23584 -0.09800 -0.01974 0.02933 0.04277 0.04637 0.05426 0.08835 0.09717 0.10427 0.11470 0.12391 0.14162 0.14809 0.15643 0.15900 0.16416 0.16907 0.17730 0.18173 0.18505 0.19421 0.20292 0.22410 0.23012 0.23265 0.24618 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0.00179 -0.00261 0.01400 -0.00311 0.02032 -0.00258 -0.01906 -0.14462 -0.00318 -0.04387 -0.10974 0.04234 -0.23483 0.36161 0.20366 -0.52709 -0.74694 0.56421 -0.52334 0.72266 -0.50921 0.60543 -0.20808 1.27568 -0.19310 0.22432 -0.30257 -0.28078 0.14016 -0.21903 0.59713 0.07393 -0.12715 0.49449 -0.26197 -0.91593 -0.13197 0.36295 0.81378 -0.05543 0.61195 -0.33772 -0.13286 -0.39854 0.55330 -0.05799 -0.35495 0.45774 -0.50603 0.12750 -0.26659 -0.24887 0.33261 -0.26306 0.27654 0.26765 0.15961 0.00861 0.31671 -0.53607 -1.45500 -0.07213 -0.40512 -0.39510 -0.08346 0.06799 -0.45169 -0.03907 -0.29126 0.09535 0.01805 1.24182 1.13942 -1.35101 -0.62454 -0.75645 0.08378 -0.38478 -0.50302 -0.34415 -0.13924 0.30646 -0.00178 -0.19124 0.00254 -0.11887 0.00645 -0.02484 -0.02073 -0.01495 -0.00548 0.04295 0.01432 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21552 0.76957 1.36125 0.92467 1.35649 0.55445 0.19321 0.54513 0.03445 0.02378 0.03228 1.13243 0.85926 0.95499 0.89064 0.99960 1.22947 1.18043 0.18526 0.43970 0.38065 1.13255 0.85913 0.97921 0.85475 1.27557 1.03798 1.05791 0.42655 0.37665 0.21472 1.17430 0.81423 0.72413 0.62015 0.84850 0.92382 0.88472 0.03258 0.17168 0.12569 1.17429 0.81421 0.72617 0.61540 0.84862 0.91659 0.89994 0.03222 0.19750 0.13058 1.17431 0.81429 0.72430 0.60972 0.85203 0.91145 0.88721 0.04277 0.18250 0.15401 1.17453 0.81393 0.72557 0.81214 0.89076 0.69586 0.95227 0.10975 0.14888 0.24446 1.17426 0.81436 0.72480 0.68637 0.87798 0.91661 0.90600 0.15755 0.22831 0.20818 1.17465 0.81395 0.80455 0.23148 0.85968 0.73676 0.83821 0.03611 0.15471 0.03935 1.17437 0.81433 0.75240 0.67546 0.70906 0.96187 0.95814 0.08195 0.19177 0.18176 0.51138 0.27511 0.51311 0.30116 0.50823 0.23291 0.50724 0.28074 0.51374 0.28327 0.51400 0.29251 0.50792 0.17258 0.51115 0.27059 0.51085 0.27936 0.51055 0.27500 0.50943 0.24646 0.50921 0.24208 0.51262 0.24944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O C C C C C C C H H H H H H H H H H H H H -0.010809 -0.252421 -0.215041 -0.319800 -0.355515 -0.352587 -0.568149 -0.694427 0.310539 -0.501121 0.213508 0.185733 0.258860 0.212027 0.202986 0.193489 0.319495 0.218262 0.209785 0.214442 0.244105 0.248704 0.237935 0.00000 3.10918396e-02 -8.80236558e-01 -3.75936564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0790 -2.2373 -0.9555 2.4341 -59.0730 -70.6710 -76.4658 -3.6273 -2.9416 2.0057 9.6636 -1.9344 -7.7292 -3.6273 -2.9416 2.0057 75.6653 -20.3156 18.7489 9.2674 -24.0284 3.7666 -6.8690 -6.8158 8.9951 2.2085 -2660.8501 -548.8129 -315.3754 -29.6174 9.0068 34.8936 66.4646 40.1178 88.7596 -561.2242 -557.8292 -150.1672 36.6497 19.4786 18.0605 0 -437.8236664 7.659E-9 8.147E-6 7.1846279,-1.4381524,-5.7464755,-2.6967898,-2.186971,1.4912189 C01 [X(C7H13Br1O2)] 0.0310918 -0.8802366 -0.3759366 @ -0.000005353 -0.000026593 -0.000004978 0.000006490 -0.000010384 -0.000006470 0.000003835 0.000004248 0.000001510 -0.000014018 -0.000003874 -0.000000142 0.000004987 -0.000004967 0.000005593 0.000000524 0.000003926 -0.000011168 0.000005089 0.000031226 -0.000018002 0.000004773 0.000006926 0.000004160 -0.000006833 -0.000002312 0.000023609 0.000001340 -0.000003201 0.000013773 -0.000002640 -0.000005114 -0.000008827 0.000007818 -0.000002635 0.000004263 0.000000357 0.000006129 -0.000006779 -0.000006131 0.000007154 0.000002993 0.000001209 0.000005545 -0.000004243 -0.000002936 0.000007215 -0.000000991 -0.000000734 -0.000005281 0.000003045 -0.000001269 -0.000001247 -0.000008562 -0.000000566 0.000002654 -0.000005023 -0.000001008 -0.000002086 -0.000005458 -0.000000321 0.000002350 0.000007032 0.000003306 -0.000002576 0.000003607 0.000002080 -0.000007104 0.000011058 195.9776999999999 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000095578 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17299.inp" -scrdir="/scratch/" chk=000095578-Freq.chk nprocshared=8 mem=31GB #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 000095578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 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| 0.000090 0.000033 0.042015 0.019332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.680418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.5219614355 127 287 127 39 39 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480182 0.000000 3.597023 2.333624 0.000000 3.457932 4.907977 4.478590 0.000000 2.973890 3.692887 2.953663 1.542562 0.000000 4.850023 6.191272 5.382963 1.546053 2.564149 0.000000 2.060796 2.393021 2.475181 2.585198 1.529748 3.949529 0.000000 5.772637 7.444792 6.850883 2.570999 3.944242 1.543742 5.154983 0.000000 2.867176 1.393285 1.250751 3.941220 2.549843 5.110101 1.523742 6.463522 0.000000 4.690557 1.484682 2.747702 6.270897 4.931869 7.456478 3.770703 8.788917 2.435403 0.000000 2.982173 5.228290 4.852529 1.107238 2.178906 2.180315 2.851964 2.803475 4.282156 6.616843 0.000000 3.833558 4.911033 4.961593 1.110196 2.182323 2.180984 2.807308 2.796305 4.209894 6.332414 1.777755 0.000000 3.106957 4.122870 2.760044 2.197039 1.105119 2.821062 2.161999 4.263050 2.787186 5.182762 2.551501 3.108530 0.000000 3.947531 3.754083 2.982670 2.176033 1.112152 2.783629 2.130394 4.221506 2.714538 4.857160 3.092879 2.534067 1.771607 0.000000 4.934853 6.472931 5.294113 2.178203 2.790868 1.108748 4.241502 2.181610 5.246275 7.643968 2.528762 3.093994 2.592847 3.109812 0.000000 5.491736 6.215683 5.385018 2.182173 2.788133 1.109332 4.209280 2.181383 5.181662 7.393470 3.095450 2.539338 3.133699 2.545647 1.775276 0.000000 2.539859 2.439115 3.318702 2.816756 2.212578 4.262422 1.100989 5.275958 2.168983 3.916729 3.128449 2.589578 3.105638 2.588087 4.793844 4.461801 0.000000 6.761430 8.345725 7.569422 3.534679 4.760652 2.202321 6.087034 1.105280 7.306076 9.636486 3.817641 3.814148 4.948243 4.905638 2.527566 2.528137 6.268429 0.000000 6.047931 7.485161 7.207504 2.839262 4.269235 2.198350 5.309539 1.106345 6.666959 8.869244 3.170811 2.610784 4.825695 4.444228 3.108137 2.546920 5.200356 1.787044 0.000000 5.542818 7.700565 7.139036 2.835209 4.270440 2.197857 5.334371 1.106186 6.716932 9.079671 2.615377 3.154655 4.490935 4.791435 2.547781 3.107802 5.488481 1.786809 1.785909 0.000000 5.374980 2.133338 2.710151 6.447636 5.032873 7.467111 4.137647 8.866639 2.726575 1.102877 6.943015 6.536886 5.242296 4.733485 7.630100 7.254971 4.349076 9.628702 8.964340 9.271860 0.000000 4.631695 2.129579 2.754618 6.643324 5.264023 7.824330 4.111720 9.182137 2.726164 1.102796 6.859986 6.850133 5.312569 5.340769 7.876143 7.861261 4.459151 10.024022 9.369629 9.381521 1.799188 0.000000 5.272003 2.059258 3.810832 6.944012 5.720177 8.202021 4.450185 9.456476 3.312652 1.098392 7.271267 6.859416 6.095677 5.640797 8.487822 8.133640 4.354377 10.346132 9.432213 9.740297 1.818018 1.816869 0.000000 C7H13BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23BrOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2073723 0.4519022 0.3559544 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= 3655 NPrTT= 17812 LenC2= 3402 LenP2D= 11662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.77D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 125 125 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -437.563492262263 -437.493746376081 0.069745886183 -437.696049481160 -0.202303105080 -437.534267019073 0.161782462088 -437.807209474465 -0.272942455392 -437.823111058074 -0.015901583609 -437.823603652402 -0.000492594328 -437.823667641646 -0.000063989244 -437.823678911355 -0.000011269709 -437.823679460750 -0.000000549395 -437.823679538999 -0.000000078249 -437.823679541646 -0.000000002647 -437.823679541877 -0.000000000231 -437.823679541887 -0.000000000010 -437.823679541885 0.000000000002 -437.823679542 15 4.267950630627e+02 -2.021207249261e+03 6.540665452213e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153741. IVT= 68973 IEndB= 68973 NGot= 4160749568 MDV= 4127644340 LenX= 4127644340 LenY= 4127627770 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749207 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34091642. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 4.77D-15 1.39D-09 XBig12= 1.39D+02 5.32D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.77D-15 1.39D-09 XBig12= 4.22D+01 1.22D+00. 69 vectors produced by pass 2 Test12= 4.77D-15 1.39D-09 XBig12= 1.23D-01 4.48D-02. 69 vectors produced by pass 3 Test12= 4.77D-15 1.39D-09 XBig12= 5.62D-05 9.04D-04. 34 vectors produced by pass 4 Test12= 4.77D-15 1.39D-09 XBig12= 3.84D-09 7.56D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.39D-09 XBig12= 1.58D-13 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.733 -2.741 103.200 -2.909 0.568 76.999 139.686 -2.414 184.345 -7.939 -2.601 148.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.900S 2017-06-20T18:06:17.000+02:00 -18.82096 -18.77427 -10.04359 -9.97726 -9.95876 -9.91353 -9.89745 -9.89516 -9.88323 -1.02171 -0.94418 -0.77410 -0.72154 -0.69195 -0.67047 -0.62194 -0.56254 -0.52369 -0.50726 -0.46716 -0.44098 -0.42855 -0.42234 -0.39489 -0.39093 -0.38383 -0.36925 -0.36142 -0.33409 -0.32782 -0.31878 -0.30373 -0.29637 -0.29041 -0.28403 -0.27028 -0.25411 -0.24542 -0.23584 -0.09800 -0.01973 0.02933 0.04275 0.04638 0.05426 0.08835 0.09717 0.10428 0.11469 0.12391 0.14162 0.14808 0.15643 0.15900 0.16417 0.16907 0.17730 0.18173 0.18505 0.19421 0.20292 0.22410 0.23013 0.23265 0.24618 0.25639 0.26266 0.27008 0.27413 0.29976 0.30456 0.31457 0.33174 0.33901 0.35042 0.36452 0.38456 0.39712 0.41650 0.42264 0.44931 0.45191 0.46553 0.47811 0.48584 0.50176 0.50735 0.54112 0.61299 0.66967 0.67999 0.71519 0.75869 0.80822 0.83093 0.85872 0.86486 0.90405 0.93239 0.97783 0.99851 1.00403 1.01675 1.03750 1.04177 1.07538 1.08176 1.10028 1.12037 1.14917 1.15907 1.18539 1.21316 1.30170 1.44931 1.63358 1.69276 6.66814 22.37903 22.49309 22.51778 22.56279 22.61743 22.65370 22.67241 41.48633 41.52783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O C C C C C C C H H H H H H H H H H H H H -0.010808 -0.252471 -0.215081 -0.319838 -0.355625 -0.352620 -0.568128 -0.694447 0.310656 -0.501125 0.213524 0.185754 0.258900 0.212050 0.203008 0.193499 0.319494 0.218266 0.209798 0.214450 0.244099 0.248707 0.237937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C -0.010808 -0.252471 -0.215081 0.079440 0.115325 0.043886 -0.248634 -0.051933 0.310656 0.229618 0.00000 6.35013292e-02 -6.76511926e-01 -6.74873416e-01 1.14733209e+02 -2.74130054e+00 1.03200016e+02 -2.90868645e+00 5.67823649e-01 7.69988256e+01 -6.5458 -0.0006 -0.0005 -0.0002 0.9559 9.0953 36.6729 54.7443 64.3780 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 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