Gaussian 09 GINC-KIMIK2019 CBGUSER 000139060 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.98959999999994 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18312.inp" -scrdir="/scratch/" chk=000139060.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 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 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 (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 R23 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 5 6 7 8 9 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 1.9467 1.5365 1.5365 1.5364 1.5388 1.5389 1.5391 1.0952 1.5365 1.0976 1.0976 1.5364 1.0977 1.0976 1.5365 1.0976 1.0977 1.0966 1.0966 1.0967 1.0966 1.0966 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 4 4 5 7 7 7 8 8 9 2 2 2 7 7 11 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 4 4 17 3 3 3 5 5 19 3 3 3 6 6 21 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 4 5 6 5 6 6 8 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 109.8055 109.8089 109.806 109.1347 109.1367 109.1294 108.6814 108.6839 110.2608 108.673 110.2499 110.2448 109.739 110.9834 110.9796 109.4686 109.4659 106.1325 109.7404 110.9793 110.9875 109.4636 109.4709 106.127 109.7427 110.9879 110.9819 109.461 109.4681 106.127 110.3202 110.1705 110.1667 109.743 109.7402 106.631 110.3203 110.1665 110.1682 109.7428 109.749 106.6247 110.3133 110.1626 110.1731 109.7447 109.7473 106.6311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 -179.9947 58.8831 -58.8784 -59.5834 179.2944 61.533 59.5962 -61.526 -179.2874 -179.9998 58.886 -58.871 59.5909 -61.5233 -179.2802 -59.5932 179.2926 61.5356 -179.9951 58.8869 -58.872 -59.5863 179.2957 61.5368 59.5966 -61.5214 -179.2803 59.0583 -62.2597 -179.6297 -59.0485 179.6335 62.2635 -179.9928 58.6892 -58.6808 -59.0517 179.6332 62.2724 59.062 -62.2531 -179.6139 179.9927 58.6775 -58.6833 59.0564 -62.2539 -179.6231 -59.0556 179.634 62.2648 -179.9894 58.7002 -58.6689 -0.0075 121.5643 -121.5728 122.0228 -116.4054 0.4575 -122.0314 -0.4596 116.4033 -0.0058 121.561 -121.5788 122.0171 -116.4161 0.4441 -122.0437 -0.4769 116.3833 -0.0043 121.5543 -121.5776 122.0291 -116.4123 0.4557 -122.0347 -0.4761 116.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3160 NPrTT= 15264 LenC2= 3142 LenP2D= 11785. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.02D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00570 0.00571 0.01956 0.01959 0.02220 0.03174 0.03178 0.03717 0.04115 0.04391 0.04402 0.04768 0.05009 0.05010 0.05374 0.05377 0.05910 0.05918 0.06549 0.06866 0.07448 0.07556 0.07558 0.07817 0.07822 0.07830 0.08407 0.08413 0.08454 0.08791 0.08799 0.10445 0.12940 0.12948 0.14482 0.18066 0.18074 0.25403 0.25405 0.26327 0.26812 0.26817 0.28744 0.28748 0.29536 0.31738 0.33902 0.33939 0.33944 0.33950 0.33951 0.33952 0.34052 0.34055 0.34056 0.34057 0.34058 0.34128 0.34485 RFO step: Lambda=-4.20352511D-06. 1 2 0.00073866 0.00000082 0.00000151 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 A44 A45 A46 A47 A48 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.90987 2.91542 2.91540 2.91474 2.93329 2.93323 2.93240 2.09254 2.97511 2.08709 2.08716 2.97499 2.08707 2.08718 2.97302 2.08726 2.08727 2.09047 2.09036 2.09043 2.09035 2.09050 2.09050 1.88919 1.88917 1.88972 1.93078 1.93174 1.93173 1.90492 1.90697 1.91499 1.90676 1.91498 1.91511 1.88678 1.91117 1.91058 1.94183 1.94116 1.87225 1.88678 1.91058 1.91104 1.94140 1.94169 1.87227 1.88685 1.91096 1.91075 1.94195 1.94181 1.87144 1.91728 1.91474 1.91619 1.92292 1.92377 1.86840 1.91733 1.91578 1.91502 1.92371 1.92308 1.86837 1.91815 1.91526 1.91551 1.92361 1.92364 1.86708 -3.14070 1.02429 -1.02368 -1.07356 3.09144 1.04347 1.07411 -1.04409 -3.09205 3.14117 1.02386 -1.02407 1.07401 -1.04331 -3.09123 -1.07366 3.09221 1.04428 -3.14151 1.02342 -1.02355 -1.07345 3.09147 1.04451 1.07366 -1.04460 -3.09156 1.04375 -1.07251 -3.12119 -1.04026 3.12667 1.07799 -3.14056 1.02636 -1.02232 -1.04331 3.12193 1.07337 1.04082 -1.07712 -3.12568 3.14099 1.02305 -1.02552 1.04150 -1.07651 -3.12349 -1.04137 3.12381 1.07683 -3.14145 1.02373 -1.02326 -0.00120 2.11015 -2.11489 2.09790 -2.07394 -0.01579 -2.09916 0.01218 2.07033 0.00045 2.11363 -2.11139 2.09856 -2.07145 -0.01328 -2.09841 0.01477 2.07294 -0.00018 2.11282 -2.11350 2.09877 -2.07141 -0.01455 -2.09880 0.01420 2.07107 0.00072 -0.00029 -0.00028 -0.00026 -0.00004 -0.00004 -0.00004 -0.00023 0.00020 -0.00018 -0.00018 0.00020 -0.00018 -0.00018 0.00019 -0.00018 -0.00018 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00007 0.00008 0.00008 -0.00011 -0.00011 0.00000 0.00007 0.00008 0.00008 -0.00011 -0.00011 0.00000 0.00006 0.00008 0.00008 -0.00011 -0.00011 0.00000 -0.00006 0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00006 0.00005 0.00005 0.00000 0.00001 -0.00004 -0.00006 0.00005 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00007 0.00010 0.00005 -0.00008 -0.00006 -0.00010 0.00000 0.00002 -0.00002 0.00008 0.00010 0.00006 -0.00008 -0.00005 -0.00010 0.00000 0.00002 -0.00002 0.00007 0.00010 0.00005 -0.00007 -0.00005 -0.00010 0.00452 -0.00123 -0.00123 -0.00121 -0.00059 -0.00059 -0.00063 -0.00004 0.00041 -0.00054 -0.00053 0.00041 -0.00054 -0.00054 0.00036 -0.00053 -0.00053 -0.00036 -0.00037 -0.00036 -0.00036 -0.00036 -0.00036 -0.00086 -0.00085 -0.00084 0.00081 0.00081 0.00081 -0.00021 -0.00016 0.00017 -0.00016 0.00018 0.00017 -0.00096 0.00011 0.00011 -0.00002 -0.00005 0.00083 -0.00096 0.00010 0.00012 -0.00005 -0.00003 0.00084 -0.00098 0.00011 0.00011 0.00000 -0.00001 0.00080 0.00028 -0.00029 -0.00019 -0.00009 -0.00007 0.00036 0.00028 -0.00020 -0.00028 -0.00008 -0.00010 0.00037 0.00032 -0.00025 -0.00025 -0.00007 -0.00007 0.00031 0.00004 0.00059 -0.00054 -0.00104 -0.00049 -0.00162 0.00111 0.00166 0.00053 -0.00002 0.00057 -0.00057 0.00106 0.00166 0.00051 -0.00109 -0.00049 -0.00164 0.00001 0.00055 -0.00054 -0.00107 -0.00053 -0.00162 0.00108 0.00162 0.00053 -0.00014 -0.00002 -0.00018 0.00027 0.00039 0.00024 0.00005 0.00017 0.00002 0.00017 0.00021 0.00005 -0.00025 -0.00020 -0.00036 -0.00002 0.00003 -0.00014 -0.00022 -0.00017 -0.00025 0.00023 0.00027 0.00019 0.00000 0.00005 -0.00003 -0.00006 -0.00030 0.00005 -0.00055 -0.00079 -0.00045 0.00044 0.00021 0.00055 0.00002 -0.00009 0.00025 -0.00050 -0.00062 -0.00028 0.00050 0.00039 0.00073 -0.00001 -0.00016 0.00013 -0.00051 -0.00066 -0.00037 0.00049 0.00034 0.00064 0.00375 -0.00041 -0.00040 -0.00031 0.00051 0.00052 0.00052 -0.00062 0.00071 -0.00019 -0.00019 0.00072 -0.00018 -0.00020 0.00070 -0.00020 -0.00019 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00005 -0.00003 -0.00007 -0.00007 0.00012 0.00017 -0.00015 0.00018 -0.00015 -0.00017 0.00042 0.00152 0.00158 -0.00140 -0.00138 -0.00066 0.00041 0.00157 0.00153 -0.00139 -0.00139 -0.00065 0.00040 0.00150 0.00151 -0.00134 -0.00134 -0.00065 -0.00052 0.00083 0.00080 -0.00019 -0.00025 -0.00066 -0.00051 0.00081 0.00081 -0.00023 -0.00020 -0.00066 -0.00050 0.00083 0.00082 -0.00022 -0.00022 -0.00069 0.00006 0.00060 -0.00041 0.00016 0.00070 -0.00031 0.00001 0.00054 -0.00047 0.00002 0.00052 -0.00050 -0.00008 0.00042 -0.00059 0.00008 0.00058 -0.00043 0.00007 0.00055 -0.00041 0.00013 0.00062 -0.00035 0.00000 0.00048 -0.00048 0.00028 0.00032 0.00016 -0.00011 -0.00007 -0.00024 0.00009 0.00012 -0.00004 -0.00019 -0.00009 -0.00025 0.00019 0.00029 0.00014 0.00000 0.00010 -0.00006 0.00024 0.00031 0.00017 -0.00012 -0.00005 -0.00019 0.00006 0.00012 -0.00001 -0.00013 0.00044 -0.00064 0.00116 0.00174 0.00066 -0.00152 -0.00095 -0.00203 -0.00002 0.00050 -0.00058 0.00133 0.00185 0.00078 -0.00134 -0.00082 -0.00189 -0.00010 0.00047 -0.00065 0.00120 0.00176 0.00065 -0.00141 -0.00084 -0.00196 0.00828 -0.00164 -0.00163 -0.00153 -0.00008 -0.00007 -0.00011 -0.00066 0.00112 -0.00073 -0.00073 0.00113 -0.00072 -0.00074 0.00105 -0.00073 -0.00073 -0.00038 -0.00040 -0.00040 -0.00038 -0.00038 -0.00038 -0.00080 -0.00078 -0.00079 0.00078 0.00074 0.00074 -0.00009 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00053 0.00163 0.00170 -0.00142 -0.00143 0.00017 -0.00055 0.00166 0.00166 -0.00144 -0.00142 0.00019 -0.00058 0.00160 0.00162 -0.00134 -0.00135 0.00015 -0.00024 0.00054 0.00061 -0.00028 -0.00032 -0.00030 -0.00023 0.00061 0.00054 -0.00032 -0.00030 -0.00029 -0.00018 0.00058 0.00057 -0.00029 -0.00029 -0.00038 0.00010 0.00119 -0.00095 -0.00088 0.00021 -0.00193 0.00112 0.00220 0.00006 0.00000 0.00109 -0.00107 0.00099 0.00208 -0.00008 -0.00101 0.00009 -0.00207 0.00008 0.00111 -0.00095 -0.00094 0.00009 -0.00197 0.00108 0.00211 0.00005 0.00014 0.00030 -0.00002 0.00016 0.00032 0.00000 0.00014 0.00030 -0.00002 -0.00002 0.00013 -0.00020 -0.00005 0.00010 -0.00023 -0.00002 0.00013 -0.00020 0.00003 0.00013 -0.00008 0.00012 0.00022 0.00000 0.00007 0.00017 -0.00004 -0.00019 0.00015 -0.00059 0.00061 0.00095 0.00021 -0.00108 -0.00074 -0.00148 0.00000 0.00040 -0.00033 0.00083 0.00123 0.00050 -0.00084 -0.00043 -0.00116 -0.00011 0.00031 -0.00052 0.00069 0.00110 0.00028 -0.00092 -0.00050 -0.00132 3.91815 2.91379 2.91378 2.91322 2.93321 2.93316 2.93229 2.09188 2.97622 2.08636 2.08643 2.97612 2.08635 2.08644 2.97407 2.08653 2.08655 2.09009 2.08996 2.09003 2.08997 2.09013 2.09012 1.88840 1.88839 1.88893 1.93156 1.93248 1.93246 1.90483 1.90698 1.91502 1.90678 1.91501 1.91511 1.88625 1.91279 1.91228 1.94041 1.93973 1.87241 1.88623 1.91225 1.91270 1.93996 1.94027 1.87246 1.88627 1.91256 1.91237 1.94061 1.94046 1.87159 1.91704 1.91528 1.91680 1.92264 1.92345 1.86810 1.91710 1.91639 1.91556 1.92339 1.92279 1.86808 1.91797 1.91584 1.91608 1.92332 1.92335 1.86670 -3.14060 1.02548 -1.02463 -1.07443 3.09164 1.04154 1.07522 -1.04189 -3.09199 3.14117 1.02495 -1.02514 1.07500 -1.04122 -3.09131 -1.07467 3.09230 1.04221 -3.14143 1.02452 -1.02450 -1.07439 3.09156 1.04254 1.07474 -1.04249 -3.09151 1.04389 -1.07222 -3.12121 -1.04009 3.12699 1.07799 -3.14042 1.02666 -1.02234 -1.04334 3.12205 1.07317 1.04077 -1.07702 -3.12591 3.14097 1.02318 -1.02571 1.04152 -1.07638 -3.12357 -1.04125 3.12403 1.07683 -3.14139 1.02390 -1.02330 -0.00139 2.11029 -2.11548 2.09851 -2.07299 -0.01558 -2.10024 0.01144 2.06885 0.00044 2.11403 -2.11172 2.09939 -2.07021 -0.01277 -2.09925 0.01434 2.07178 -0.00029 2.11312 -2.11402 2.09946 -2.07031 -0.01427 -2.09972 0.01370 2.06974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000718 0.000099 0.006477 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.646405e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 5 6 7 8 9 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 2.069 1.5428 1.5428 1.5424 1.5522 1.5522 1.5518 1.1073 1.5744 1.1044 1.1045 1.5743 1.1044 1.1045 1.5733 1.1045 1.1045 1.1062 1.1062 1.1062 1.1062 1.1062 1.1062 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 4 4 5 7 7 7 8 8 9 2 2 2 7 7 11 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 4 4 17 3 3 3 5 5 19 3 3 3 6 6 21 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 4 5 6 5 6 6 8 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 108.2429 108.2414 108.2729 110.6256 110.6808 110.6798 109.1438 109.2616 109.7211 109.2491 109.7204 109.7278 108.1045 109.5018 109.4682 111.2587 111.2202 107.2718 108.1044 109.4683 109.4947 111.2339 111.2504 107.2733 108.1086 109.4897 109.478 111.2656 111.2574 107.2254 109.852 109.7066 109.7894 110.1752 110.2242 107.0514 109.855 109.7662 109.7228 110.2205 110.1846 107.0494 109.9019 109.7366 109.7504 110.2146 110.2163 106.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 -179.949 58.6873 -58.6524 -61.5102 177.1262 59.7865 61.5418 -59.8219 -177.1616 179.9761 58.6627 -58.6748 61.5363 -59.777 -177.1145 -61.5163 177.1704 59.8329 -179.9952 58.6375 -58.6449 -61.5043 177.1284 59.846 61.5163 -59.851 -177.1334 59.8022 -61.4505 -178.8311 -59.6023 179.145 61.7644 -179.941 58.8062 -58.5744 -59.7775 178.8734 61.4993 59.6347 -61.7144 -179.0885 179.9653 58.6162 -58.7579 59.6734 -61.6794 -178.9629 -59.6659 178.9813 61.6978 -179.992 58.6552 -58.6283 -0.0685 120.9025 -121.1741 120.2008 -118.8281 -0.9048 -120.2732 0.6978 118.6212 0.0256 121.1019 -120.9737 120.2386 -118.6851 -0.7607 -120.23 0.8463 118.7707 -0.0105 121.0555 -121.0948 120.2508 -118.6832 -0.8335 -120.2524 0.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.946700 0.000000 4.536500 2.589800 0.000000 2.859594 1.536468 2.524065 0.000000 2.859688 1.536515 2.524091 2.503859 0.000000 2.859577 1.536435 2.524180 2.503825 2.503750 0.000000 4.256169 2.513208 1.538808 1.536501 2.936285 2.936422 0.000000 4.256156 2.513187 1.538937 2.936358 1.536401 2.936260 2.500661 0.000000 4.256186 2.513238 1.539076 2.936375 2.936365 1.536501 2.500814 2.500748 0.000000 5.631700 3.685000 1.095200 3.478956 3.478871 3.478942 2.175917 2.175892 2.175951 0.000000 3.027917 2.184770 3.267165 1.097584 3.471703 2.767521 2.165565 3.940012 3.337020 4.148061 0.000000 3.027814 2.184715 3.267190 1.097575 2.767529 3.471616 2.165523 3.337077 3.940053 4.148121 1.754659 0.000000 3.028034 2.184843 3.267196 2.767508 1.097693 3.471672 3.336914 2.165494 3.940105 4.148010 3.774567 2.577764 0.000000 3.027979 2.184856 3.267357 3.471714 1.097574 2.767558 3.940028 2.165500 3.337212 4.148106 4.332545 3.774511 1.754681 0.000000 3.028004 2.184801 3.267269 3.471700 2.767432 1.097589 3.940063 3.336897 2.165471 4.147988 3.774606 4.332460 3.774589 2.577872 0.000000 3.027804 2.184791 3.267445 2.767618 3.471691 1.097676 3.337317 3.940075 2.165628 4.148250 2.577915 3.774587 4.332565 3.774636 1.754680 0.000000 4.883406 3.256448 2.175850 2.168376 3.331982 3.937893 1.096644 2.755983 3.463366 2.507704 2.872587 2.272728 3.428385 4.396214 4.884813 4.402022 0.000000 4.883465 3.256475 2.175801 2.168338 3.937788 3.332191 1.096641 3.463179 2.756093 2.507593 2.272728 2.872505 4.401653 4.884842 4.396369 3.428939 1.758877 0.000000 4.883439 3.256437 2.175944 3.937850 2.168315 3.331891 3.463190 1.096685 2.755925 2.507543 4.884767 4.401831 2.872626 2.272730 3.428319 4.396214 3.758415 4.315251 0.000000 4.883571 3.256576 2.175923 3.332277 2.168352 3.937829 2.756082 1.096627 3.463296 2.507576 4.396467 3.428880 2.272727 2.872450 4.401656 4.884965 2.556568 3.758445 1.758827 0.000000 4.883379 3.256407 2.175977 3.331958 3.937797 2.168387 2.756016 3.463229 1.096631 2.507651 3.428424 4.396170 4.884792 4.401907 2.872556 2.272829 3.758449 2.556459 3.758318 4.315345 0.000000 4.883598 3.256616 2.176133 3.937940 3.332217 2.168444 3.463347 2.756147 1.096662 2.507628 4.401798 4.884915 4.396509 3.428939 2.272727 2.872633 4.315471 3.758461 2.556451 3.758475 1.758885 0.000000 2.4359858 0.7279054 0.7278994 -9.89036 -9.89035 -9.89034 -0.80408 -0.73897 -0.68083 -0.68081 -0.66177 -0.55389 -0.55387 -0.53251 -0.45303 -0.43669 -0.43667 -0.42942 -0.36508 -0.34634 -0.34633 -0.33825 -0.33813 -0.33811 -0.33122 -0.33120 -0.27667 -0.26440 -0.25644 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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 -9.95252 -9.90018 -9.89389 -9.89389 -9.89387 -9.89036 -9.89035 -9.89034 -0.80408 -0.73897 -0.68083 -0.68081 -0.66177 -0.55389 -0.55387 -0.53251 -0.45303 -0.43669 -0.43667 -0.42942 -0.36508 -0.34634 -0.34633 -0.33825 -0.33813 -0.33811 -0.33122 -0.33120 -0.27667 -0.26440 -0.25644 -0.25641 -0.22903 -0.22902 -0.02287 0.04654 0.04655 0.06143 0.07948 0.10523 0.10583 0.10584 0.11836 0.12610 0.12611 0.15642 0.15646 0.16691 0.16692 0.16705 0.19174 0.19190 0.21192 0.21193 0.21649 0.25063 0.25065 0.28978 0.29854 0.29856 0.29963 0.31113 0.31115 0.32360 0.32360 0.33535 0.33536 0.35659 0.35664 0.40182 0.41867 0.44357 0.44359 0.47154 0.47344 0.47345 0.48351 0.48353 0.49132 0.50186 0.54071 0.54329 0.54331 0.58258 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3.766883 4.326327 3.767151 1.778356 0.000000 5.009812 3.274629 2.188879 2.214422 3.376082 3.991143 1.106227 2.775042 3.495861 2.516271 2.953065 2.355705 3.473511 4.449378 4.934507 4.449288 0.000000 5.012317 3.276956 2.189906 2.215013 3.991679 3.381646 1.106173 3.495486 2.780921 2.516021 2.357276 2.952031 4.447382 4.935966 4.454951 3.480907 1.779043 0.000000 5.011711 3.276389 2.189607 3.991579 2.214937 3.380375 3.495345 1.106208 2.779897 2.515915 4.935565 4.447804 2.952432 2.357019 3.479528 4.453699 3.780861 4.346207 0.000000 5.010312 3.275116 2.189019 3.377263 2.214446 3.991152 2.775667 1.106168 3.495768 2.516142 4.450438 3.475145 2.356030 2.952704 4.449094 4.934648 2.561218 3.781282 1.779001 0.000000 5.010576 3.275038 2.188864 3.378910 3.991290 2.213970 2.779315 3.496029 1.106247 2.515439 3.477450 4.452144 4.934551 4.448693 2.951973 2.356025 3.785301 2.570158 3.785353 4.345351 0.000000 5.010836 3.275326 2.189040 3.991391 3.379525 2.213990 3.496303 2.779418 1.106244 2.515476 4.448502 4.934863 4.452669 3.478325 2.356202 2.951797 4.345457 3.786247 2.569355 3.785183 1.778248 0.000000 2.3887034 0.6909083 0.6908015 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= 117 117 117 117 117 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3160 NPrTT= 15264 LenC2= 3142 LenP2D= 11755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.06D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 117 117 117 117 117 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -325.365989759720 -325.395513269073 -0.029523509353 -325.584112579859 -0.188599310785 -325.584840758257 -0.000728178399 -325.587253315839 -0.002412557582 -325.587278151707 -0.000024835868 -325.587280846101 -0.000002694394 -325.587280875851 -0.000000029751 -325.587280877185 -0.000000001334 -325.587280877312 -0.000000000126 -325.587280877320 -0.000000000009 -325.587280877317 0.000000000003 -325.587280877 12 3.153881684273e+02 -1.685564958775e+03 5.766259619045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24886164. IVT= 61065 IEndB= 61065 NGot= 939524096 MDV= 915633876 LenX= 915633876 LenY= 915619746 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.13167868e+00 7.22097410e-05 -4.72963186e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031504164 0.000032078 0.000008070 -0.024423137 -0.000253982 0.000027797 0.000887448 -0.000379228 0.000070233 0.008706070 0.003639664 -0.006054361 0.008759647 0.003611454 0.006108338 0.008307515 -0.006947280 -0.000117281 -0.011755693 0.000606513 -0.001020402 -0.011805515 0.000593688 0.000977570 -0.011367800 -0.000804096 -0.000000801 -0.006997853 0.000003785 -0.000007517 0.005317430 -0.003949348 -0.001711166 0.005286446 0.003409642 0.002661131 0.005275994 0.003400933 -0.002567119 0.005332189 -0.004011674 0.001600957 0.005352907 0.000448182 0.004274381 0.005322846 0.000602512 -0.004217450 -0.003916343 0.005187214 0.000675561 -0.003956844 -0.002981161 -0.004252338 -0.003965844 -0.003113117 0.004131592 -0.003913785 0.005191193 -0.000513788 -0.003980319 -0.002080262 -0.004762581 -0.003969523 -0.002206707 0.004689175 0.031504164 0.006691432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -325.595023665412 -325.595063666523 -0.000040001111 -325.595061619176 0.000002047347 -325.595067955723 -0.000006336547 -325.595067996208 -0.000000040485 -325.595067998902 -0.000000002694 -325.595067999137 -0.000000000235 -325.595067999142 -0.000000000005 -325.595067999141 0.000000000000 -325.595067999 9 3.148876281925e+02 -1.672185886716e+03 5.702186839553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24884478. IVT= 61065 IEndB= 61065 NGot= 939524096 MDV= 915633876 LenX= 915633876 LenY= 915619746 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= 6903 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 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 -9.960903 -9.907700 -9.901039 -9.901025 -9.900991 -9.899426 -9.899409 -9.899370 -0.794237 -0.723625 -0.674875 -0.674656 -0.663271 -0.557245 -0.557122 -0.526394 -0.452401 -0.432585 -0.432514 -0.427038 -0.363633 -0.347649 -0.347530 -0.337853 -0.337682 -0.330849 -0.329375 -0.329135 -0.283893 -0.261020 -0.259801 -0.259647 -0.228057 -0.228030 -0.046765 0.047734 0.047737 0.055054 0.075948 0.102165 0.103785 0.103886 0.111505 0.117314 0.117327 0.152123 0.152126 0.156687 0.162179 0.162270 0.183647 0.189338 0.201651 0.201871 0.208226 0.239667 0.239687 0.288148 0.289375 0.292332 0.292375 0.310937 0.310984 0.316798 0.316898 0.332018 0.332142 0.350880 0.351079 0.401033 0.407550 0.437295 0.437575 0.444524 0.471252 0.471318 0.471540 0.476006 0.482627 0.482832 0.532134 0.532435 0.541777 0.568988 0.569192 0.727204 0.738457 0.824536 0.914948 0.948386 0.991243 0.991442 1.010802 1.010914 1.027929 1.060149 1.060254 1.085904 1.109538 1.183239 1.187486 1.187849 1.216599 1.216657 1.279419 1.446280 1.446733 1.599516 7.131139 22.416892 22.594883 22.608332 22.608497 22.626681 22.671475 22.671688 22.717786 15.960980 15.958932 15.956830 15.957428 15.957925 15.957771 15.958180 15.958424 1.214085 0.915410 1.385442 1.385311 1.143050 1.367772 1.368038 1.345964 1.012191 0.903614 0.903654 1.272996 1.007943 1.078175 1.078452 1.166054 1.166036 1.100040 1.212201 1.212042 1.144081 1.228168 1.302017 1.301904 0.781215 0.781487 1.354187 0.318178 0.317948 0.640824 0.808874 1.011894 1.117108 1.116459 1.049775 1.171973 1.171870 1.093863 1.094844 1.233195 1.209848 1.211710 1.471872 1.417925 1.415253 1.414421 0.820351 1.535214 1.535937 1.793652 1.382410 1.297473 1.298316 1.125889 1.123840 1.570574 1.564553 1.533240 1.534467 1.380324 1.383590 2.014570 1.971254 1.906784 1.906783 3.146346 1.651678 1.707485 2.284366 1.137763 1.977274 1.981325 1.668172 1.670417 1.809712 1.737287 1.738139 2.454069 1.221786 2.605928 2.646837 3.045462 3.131913 3.131466 3.169644 3.169921 2.924483 2.574700 2.575060 2.843481 2.578059 2.711081 2.639828 2.639712 2.810277 2.810996 2.843773 2.848150 2.848366 3.252026 3.334349 57.415350 57.400916 57.413649 57.413665 57.374655 57.388185 57.388177 57.371655 3.148876281925D+02 PT407.300S 2017-07-12T08:35:01.000+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 Br C C C C C C C C H H H H H H H H H H H H H -0.011596 -0.274241 -0.107197 -0.394988 -0.394938 -0.395015 -0.465559 -0.465558 -0.465692 0.219695 0.237762 0.237735 0.237661 0.237774 0.237759 0.237731 0.221443 0.221438 0.221412 0.221448 0.221462 0.221465 0.00000 -9.89943 -9.89941 -9.89937 -0.79424 -0.72363 -0.67488 -0.67466 -0.66327 -0.55725 -0.55712 -0.52639 -0.45240 -0.43258 -0.43251 -0.42704 -0.36363 -0.34765 -0.34753 -0.33785 -0.33768 -0.33085 -0.32937 -0.32914 -0.28389 -0.26102 -0.25980 -0.25965 -0.22806 -0.22803 -0.04677 0.04773 0.04774 0.05505 0.07595 0.10216 0.10379 0.10389 0.11151 0.11731 0.11733 0.15212 0.15213 0.15669 0.16218 0.16227 0.18365 0.18934 0.20165 0.20187 0.20823 0.23967 0.23969 0.28815 0.28937 0.29233 0.29238 0.31094 0.31098 0.31680 0.31690 0.33202 0.33214 0.35088 0.35108 0.40103 0.40755 0.43729 0.43757 0.44452 0.47125 0.47132 0.47154 0.47601 0.48263 0.48283 0.53213 0.53243 0.54178 0.56899 0.56919 0.72720 0.73846 0.82454 0.91495 0.94839 0.99124 0.99144 1.01080 1.01091 1.02793 1.06015 1.06025 1.08590 1.10954 1.18324 1.18749 1.18785 1.21660 1.21666 1.27942 1.44628 1.44673 1.59952 7.13114 22.41689 22.59488 22.60833 22.60850 22.62668 22.67148 22.67169 22.71779 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 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 -9.96090 -9.90770 -9.90104 -9.90103 -9.90099 -9.89943 -9.89941 -9.89937 -0.79424 -0.72363 -0.67488 -0.67466 -0.66327 -0.55725 -0.55712 -0.52639 -0.45240 -0.43258 -0.43251 -0.42704 -0.36363 -0.34765 -0.34753 -0.33785 -0.33768 -0.33085 -0.32937 -0.32914 -0.28389 -0.26102 -0.25980 -0.25965 -0.22806 -0.22803 -0.04677 0.04773 0.04774 0.05505 0.07595 0.10216 0.10379 0.10389 0.11151 0.11731 0.11733 0.15212 0.15213 0.15669 0.16218 0.16227 0.18365 0.18934 0.20165 0.20187 0.20823 0.23967 0.23969 0.28815 0.28937 0.29233 0.29238 0.31094 0.31098 0.31680 0.31690 0.33202 0.33214 0.35088 0.35108 0.40103 0.40755 0.43729 0.43757 0.44452 0.47125 0.47132 0.47154 0.47601 0.48263 0.48283 0.53213 0.53243 0.54178 0.56899 0.56919 0.72720 0.73846 0.82454 0.91495 0.94839 0.99124 0.99144 1.01080 1.01091 1.02793 1.06015 1.06025 1.08590 1.10954 1.18324 1.18749 1.18785 1.21660 1.21666 1.27942 1.44628 1.44673 1.59952 7.13114 22.41689 22.59488 22.60833 22.60850 22.62668 22.67148 22.67169 22.71779 0.00027 -0.00021 -0.00008 -0.00021 -0.00027 -0.00011 -0.00020 -0.00024 0.13431 0.42258 -0.00081 0.00009 0.39959 -0.00002 0.00000 -0.09647 0.07452 -0.00069 -0.00012 -0.09996 0.00003 0.00016 -0.00002 0.00020 0.00000 0.08385 -0.00040 0.00008 0.00002 0.00655 0.00007 0.00000 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-0.13301 -0.84541 0.77312 -0.40753 -0.45825 0.13731 -0.20270 -0.76011 0.69835 0.04138 1.56437 -0.78717 -0.12934 -0.96391 0.17529 -0.36677 -3.84114 0.45329 0.78168 0.59263 -1.70226 0.10732 -0.00207 0.22355 -0.19358 1.01861 -0.39923 0.24241 -1.34662 0.30769 0.63961 0.88112 2.14913 0.23758 -3.05984 -0.73946 -0.52593 0.12132 -0.06707 -0.05184 0.07632 -0.08228 -0.04805 0.03779 0.02290 0.07829 0.03314 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21316 0.76484 0.95487 1.34702 1.34702 0.20821 0.55933 0.55932 0.02050 0.04739 0.04742 1.17466 0.81382 0.73203 0.68850 0.65735 0.89863 0.89854 0.15998 0.09378 0.09371 1.17434 0.81412 0.72270 0.56965 0.90594 0.85022 0.85012 0.19994 0.01391 0.01440 1.17431 0.81418 0.72542 0.62049 0.85764 0.91644 0.87951 0.09069 0.19433 0.12504 1.17431 0.81418 0.72543 0.62047 0.85766 0.91838 0.87758 0.09067 0.19794 0.12137 1.17431 0.81418 0.72546 0.62025 0.85801 0.85914 0.93694 0.09040 0.08660 0.23319 1.17432 0.81423 0.72350 0.62946 0.84403 0.91285 0.89057 0.11371 0.18781 0.14456 1.17432 0.81423 0.72350 0.62942 0.84406 0.91408 0.88936 0.11371 0.19023 0.14217 1.17432 0.81423 0.72353 0.62916 0.84441 0.87822 0.92543 0.11356 0.11982 0.21188 0.51784 0.26764 0.51432 0.25040 0.51432 0.25060 0.51434 0.25055 0.51430 0.25047 0.51429 0.25037 0.51429 0.25043 0.51561 0.27317 0.51561 0.27268 0.51561 0.27274 0.51563 0.27307 0.51559 0.27296 0.51559 0.27296 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 Br C C C C C C C C H H H H H H H H H H H H H -0.069074 -0.210994 -0.115338 -0.398064 -0.398000 -0.398475 -0.435035 -0.435090 -0.434551 0.214522 0.235281 0.235085 0.235117 0.235229 0.235341 0.235280 0.211220 0.211708 0.211652 0.211294 0.211445 0.211450 0.00000 -1.32412876e+00 -1.35594189e-04 -1.28449713e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3656 -0.0003 -0.0003 3.3656 -73.8827 -63.7925 -63.8029 0.0024 -0.0004 -0.0005 -6.7233 3.3668 3.3565 0.0024 -0.0004 -0.0005 -101.8933 3.3097 -0.1548 -28.0596 0.0067 -0.0036 -28.0597 -3.2881 0.1418 -0.0001 -1281.8183 -388.3783 -388.0481 0.0979 -0.0174 -1.7271 0.0071 0.0633 0.0021 -281.6121 -281.5543 -129.4543 0.0024 -0.0896 1.7971 0 -325.595068 3.35E-9 2.702E-4 -4.9986159,2.5031546,2.4954613,0.0017497,-0.0002858,-0.000358 C01 [X(C8H13Br1)] -1.3241288 -0.0001356 -0.0001284 @ 0.000718457 -0.000003566 -0.000000023 -0.001144536 0.000025752 -0.000000982 -0.000153161 -0.000003353 -0.000001633 0.000724998 -0.000239214 0.000393750 0.000728092 -0.000227915 -0.000394485 0.000697015 0.000417944 0.000009878 -0.000309175 0.000035393 -0.000063259 -0.000312059 0.000040489 0.000063035 -0.000301710 -0.000056106 0.000000654 0.000227046 0.000000612 -0.000000320 -0.000189578 0.000152376 0.000047468 -0.000189341 -0.000120405 -0.000126479 -0.000189496 -0.000115449 0.000112789 -0.000191733 0.000165865 -0.000045436 -0.000187988 -0.000034959 -0.000159234 -0.000187323 -0.000045910 0.000166402 0.000043395 -0.000099592 -0.000069220 0.000048041 0.000104898 0.000057780 0.000046584 0.000114922 -0.000056320 0.000043699 -0.000096401 0.000058161 0.000039814 -0.000011163 0.000123909 0.000038959 -0.000004220 -0.000116435 175.98959999999994 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000139060 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5162.inp" -scrdir="/scratch/" chk=000139060-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 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 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 (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| 0.001114 0.000270 0.008036 0.002749 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.805069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.4845226338 117 263 117 34 34 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 22 22 22 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 0 175.98959999999994 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.069015 0.000000 4.649926 2.580911 0.000000 2.942700 1.542775 2.558863 0.000000 2.942664 1.542765 2.558838 2.537151 0.000000 2.942971 1.542415 2.558354 2.537709 2.537683 0.000000 4.377484 2.523553 1.552230 1.574358 2.982582 2.983819 0.000000 4.377401 2.523493 1.552201 2.982834 1.574297 2.983472 2.529625 0.000000 4.376624 2.522429 1.551757 2.982784 2.982893 1.573255 2.531111 2.530892 0.000000 5.757249 3.688234 1.107323 3.524285 3.524239 3.523572 2.189882 2.189849 2.189553 0.000000 3.060743 2.176602 3.310966 1.104441 3.492553 2.772850 2.226947 3.988090 3.376953 4.209230 0.000000 3.059896 2.176195 3.311110 1.104476 2.771219 3.492607 2.226484 3.376342 3.987775 4.209617 1.778764 0.000000 3.059944 2.176153 3.310944 2.771122 1.104429 3.492550 3.375792 2.226567 3.987759 4.209422 3.765663 2.545994 0.000000 3.060481 2.176536 3.311091 3.492534 1.104486 2.772820 3.987990 2.226820 3.377239 4.209354 4.326908 3.765687 1.778779 0.000000 3.060491 2.176196 3.310911 3.492896 2.772817 1.104530 3.989009 3.378040 2.226123 4.209033 3.767243 4.326496 3.767081 2.549012 0.000000 3.060390 2.176050 3.310846 2.772626 3.492787 1.104537 3.378371 3.988671 2.226024 4.209005 2.548827 3.766883 4.326327 3.767151 1.778356 0.000000 5.009812 3.274628 2.188879 2.214422 3.376082 3.991143 1.106226 2.775042 3.495861 2.516271 2.953065 2.355705 3.473511 4.449377 4.934507 4.449288 0.000000 5.012318 3.276957 2.189906 2.215013 3.991680 3.381648 1.106173 3.495487 2.780921 2.516021 2.357277 2.952031 4.447382 4.935966 4.454952 3.480907 1.779043 0.000000 5.011711 3.276390 2.189607 3.991578 2.214938 3.380375 3.495345 1.106208 2.779897 2.515915 4.935565 4.447805 2.952432 2.357019 3.479528 4.453699 3.780860 4.346207 0.000000 5.010312 3.275116 2.189019 3.377262 2.214446 3.991152 2.775667 1.106167 3.495768 2.516142 4.450438 3.475145 2.356030 2.952703 4.449093 4.934647 2.561217 3.781282 1.779000 0.000000 5.010575 3.275037 2.188864 3.378909 3.991289 2.213970 2.779315 3.496030 1.106247 2.515440 3.477450 4.452144 4.934551 4.448693 2.951974 2.356024 3.785301 2.570158 3.785353 4.345350 0.000000 5.010835 3.275325 2.189040 3.991389 3.379524 2.213990 3.496303 2.779418 1.106244 2.515476 4.448501 4.934862 4.452669 3.478325 2.356202 2.951797 4.345457 3.786247 2.569355 3.785182 1.778248 0.000000 C8H13Br 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 0 175.98959999999994 AuxInfo=1/0/N:7,8,9,4,5,6,3,2,1/E:(1,2,3)(4,5,6)/rA:22BrCCCCCCCCHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3887038 0.6909083 0.6908014 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= 3160 NPrTT= 15264 LenC2= 3142 LenP2D= 11755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.06D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 117 117 117 117 117 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -325.396558387845 -325.421112114571 -0.024553726726 -325.591284244695 -0.170172130124 -325.591683432141 -0.000399187446 -325.595008964107 -0.003325531966 -325.595041690452 -0.000032726345 -325.595046486900 -0.000004796449 -325.595046539325 -0.000000052424 -325.595046549348 -0.000000010024 -325.595046549892 -0.000000000543 -325.595046549925 -0.000000000034 -325.595046549925 0.000000000000 -325.595046550 12 3.148877217892e+02 -1.672186000890e+03 5.702187099174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24884674. IVT= 61261 IEndB= 61261 NGot= 939524096 MDV= 915633680 LenX= 915633680 LenY= 915619550 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523755 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24886893. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.09D-15 1.45D-09 XBig12= 1.53D+02 7.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.09D-15 1.45D-09 XBig12= 2.14D+01 1.89D+00. 66 vectors produced by pass 2 Test12= 4.09D-15 1.45D-09 XBig12= 9.08D-02 5.05D-02. 66 vectors produced by pass 3 Test12= 4.09D-15 1.45D-09 XBig12= 3.52D-05 9.10D-04. 32 vectors produced by pass 4 Test12= 4.09D-15 1.45D-09 XBig12= 5.35D-09 9.75D-06. 4 vectors produced by pass 5 Test12= 4.09D-15 1.45D-09 XBig12= 8.16D-13 1.07D-07. 1 vectors produced by pass 6 Test12= 4.09D-15 1.45D-09 XBig12= 3.65D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.191 0.001 81.216 -0.001 0.000 81.207 203.661 0.013 128.986 -0.002 0.004 128.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.700S 2017-07-12T08:38:05.000+02:00 -9.96090 -9.90770 -9.90104 -9.90102 -9.90099 -9.89943 -9.89940 -9.89937 -0.79423 -0.72362 -0.67488 -0.67466 -0.66327 -0.55724 -0.55712 -0.52639 -0.45240 -0.43258 -0.43251 -0.42704 -0.36363 -0.34765 -0.34753 -0.33786 -0.33768 -0.33085 -0.32937 -0.32914 -0.28389 -0.26102 -0.25980 -0.25965 -0.22806 -0.22803 -0.04676 0.04773 0.04774 0.05505 0.07595 0.10216 0.10379 0.10389 0.11150 0.11731 0.11733 0.15212 0.15214 0.15669 0.16218 0.16227 0.18365 0.18934 0.20165 0.20187 0.20822 0.23967 0.23968 0.28815 0.28938 0.29233 0.29238 0.31094 0.31098 0.31680 0.31690 0.33201 0.33214 0.35089 0.35108 0.40103 0.40755 0.43730 0.43757 0.44452 0.47125 0.47132 0.47154 0.47600 0.48263 0.48283 0.53214 0.53243 0.54178 0.56899 0.56920 0.72723 0.73846 0.82454 0.91495 0.94838 0.99125 0.99144 1.01080 1.01092 1.02793 1.06016 1.06026 1.08591 1.10954 1.18324 1.18748 1.18785 1.21660 1.21666 1.27942 1.44629 1.44673 1.59952 7.13114 22.41689 22.59488 22.60833 22.60850 22.62668 22.67147 22.67169 22.71779 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 Br C C C C C C C C H H H H H H H H H H H H H -0.069079 -0.211031 -0.115436 -0.398070 -0.398012 -0.398375 -0.435043 -0.435089 -0.434416 0.214537 0.235284 0.235095 0.235116 0.235234 0.235313 0.235250 0.211235 0.211713 0.211654 0.211292 0.211411 0.211417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C -0.069079 -0.211031 0.099101 0.072309 0.072338 0.072189 -0.012095 -0.012143 -0.011588 0.00000 1.32412883e+00 1.64780041e-04 -1.14605781e-04 1.25191109e+02 8.85100105e-04 8.12155892e+01 -5.05900310e-04 2.03720086e-04 8.12065660e+01 -5.0120 -0.0007 -0.0006 -0.0006 14.9575 23.4405 58.9455 182.3110 186.2010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.2837 182.3058 186.1802 246.0801 278.9435 289.1976 372.6048 377.0889 488.9137 490.8043 644.2424 783.6348 788.3347 805.4373 818.1607 823.9376 898.4815 899.5416 914.4479 943.3622 988.7972 990.0598 1026.7380 1066.3408 1067.0845 1114.8671 1116.1461 1117.9323 1199.5707 1200.4279 1216.2670 1257.0984 1258.2944 1284.0614 1284.1823 1299.9778 1310.2170 1311.8382 1326.9592 1338.1535 1338.7079 1459.4357 1462.3292 1473.5541 1476.5007 1476.9481 1500.5873 2982.9407 2986.1634 2986.8902 3007.1987 3009.8129 3010.3661 3021.5482 3036.7506 3041.7776 3042.6440 3068.1591 3077.2835 3078.1355 1.7592 3.2483 3.3922 10.5304 1.8600 1.8457 2.2434 2.2723 3.6978 3.6370 7.0670 1.1781 2.9346 4.9450 1.4157 1.4197 2.4421 2.4638 1.4474 6.3892 2.1536 2.1434 2.6323 2.2861 2.2692 1.4576 1.4633 1.0312 1.2571 1.2537 1.1141 1.2975 1.2993 1.4340 1.4234 1.4079 1.8222 1.8076 1.4893 1.4624 1.4549 1.0781 1.0778 1.0887 1.0838 1.0885 1.0942 1.0639 1.0590 1.0591 1.0699 1.0607 1.0609 1.0737 1.1052 1.1040 1.1041 1.1051 1.1042 1.1042 0.0034 0.0636 0.0693 0.3757 0.0853 0.0909 0.1835 0.1904 0.5208 0.5162 1.7282 0.4262 1.0745 1.8901 0.5583 0.5678 1.1616 1.1746 0.7131 3.3501 1.2406 1.2379 1.6350 1.5316 1.5224 1.0674 1.0740 0.7593 1.0658 1.0645 0.9710 1.2080 1.2121 1.3931 1.3831 1.4018 1.8430 1.8328 1.5451 1.5429 1.5362 1.3530 1.3580 1.3928 1.3921 1.3990 1.4517 5.5777 5.5637 5.5668 5.7006 5.6614 5.6644 5.7753 6.0047 6.0180 6.0220 6.1293 6.1607 6.1641 0.0007 0.3058 0.2983 11.7214 0.0010 0.0051 0.0051 0.0013 0.5805 0.5838 16.8888 0.0222 0.3343 42.7147 2.5054 2.2900 3.8547 3.7192 0.0036 49.8110 0.3395 0.3105 5.1803 0.6921 0.6265 0.3272 0.3031 0.0028 0.7387 0.7053 0.0051 12.3877 12.2599 1.8333 1.5284 32.4534 0.3903 0.4439 1.5841 0.8505 0.9196 0.3200 0.0275 16.9574 9.8777 15.3110 0.8525 19.1944 25.2875 24.7469 87.8549 56.0006 57.2767 36.7401 0.1407 14.9751 14.4530 0.1476 62.2635 62.5222 35 6 6 6 6 6 6 6 6 1 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