Gaussian 09 GINC-KIMIK2073 CBGUSER 000143456 EM64L-G09RevD.01 19-Jul-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 146.94520319999998 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13456.inp" -scrdir="/scratch/" chk=000143456.chk nprocshared=4 mem=3GB #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 000143456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 19 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 5 5 5 6 6 6 3 4 4 5 7 6 8 9 10 11 12 13 14 1.966 1.3634 1.5279 1.5213 1.095 1.5194 1.096 1.0959 1.0955 1.0943 1.094 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 9 9 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 3 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 108.3778 108.0209 104.9009 114.2956 110.5663 110.2014 109.2323 107.7959 107.0225 113.2463 110.4729 108.8501 111.1184 111.6559 111.131 107.5128 107.203 108.0203 111.4248 109.8059 111.3962 108.469 109.0945 106.4871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 2 2 2 3 3 3 8 8 8 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 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 2 6 8 2 6 8 2 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 65.4825 -174.375 -51.9822 -55.0243 65.1182 -172.489 179.943 -59.9145 62.4783 55.6772 -64.3519 174.9642 176.3823 56.3532 -64.3306 -58.3923 -178.4214 60.8948 177.4568 -62.3431 55.3722 56.4994 176.6995 -65.5851 -66.7917 53.4084 171.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1326 NPrTT= 6351 LenC2= 1320 LenP2D= 5067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 5.23D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00456 0.00492 0.03409 0.04254 0.05036 0.05581 0.05648 0.05703 0.05802 0.05977 0.09812 0.10484 0.15524 0.15985 0.16002 0.16028 0.16090 0.16338 0.16929 0.17228 0.17902 0.23502 0.24770 0.27858 0.30120 0.30592 0.33974 0.34163 0.34205 0.34280 0.34332 0.34374 0.34509 0.35276 0.37526 RFO step: Lambda=-9.62236967D-08. 1 2 3 0.00174551 0.00000202 0.00000000 0.00000203 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.88521 2.77914 2.90468 2.89135 2.08557 2.89807 2.08817 2.08195 2.08138 2.09259 2.08873 2.08389 2.08390 1.90093 1.89757 1.78290 2.01080 1.90045 1.95672 1.89735 1.87582 1.84559 1.98007 1.92195 1.93711 1.93391 1.92894 1.91921 1.90197 1.88659 1.89220 1.93247 1.90872 1.94549 1.88900 1.89940 1.88736 1.27147 -2.92594 -0.74291 -0.86545 1.22033 -2.87982 -3.08074 -0.99497 1.18806 0.97931 -1.13087 3.06390 3.11802 1.00784 -1.08057 -0.97872 -3.08891 1.10587 -3.10770 -1.02768 1.05837 1.07746 -3.12571 -1.03966 -1.09741 0.98260 3.06865 0.00003 -0.00009 0.00007 0.00003 0.00002 0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00007 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00023 -0.00039 0.00016 0.00003 0.00008 0.00015 0.00013 0.00008 0.00003 0.00008 0.00006 0.00013 0.00003 0.00025 0.00012 0.00040 -0.00013 -0.00036 -0.00021 0.00013 0.00036 0.00016 -0.00005 -0.00031 -0.00024 -0.00020 -0.00011 -0.00013 0.00007 0.00027 0.00012 -0.00023 -0.00008 0.00020 0.00002 0.00002 0.00006 0.00053 0.00104 0.00043 0.00026 0.00077 0.00016 0.00095 0.00145 0.00085 0.00091 0.00103 0.00104 0.00125 0.00137 0.00138 0.00047 0.00058 0.00060 0.00146 0.00130 0.00145 0.00108 0.00092 0.00107 0.00173 0.00157 0.00172 0.00011 -0.00003 0.00016 0.00019 0.00001 0.00003 0.00001 -0.00006 -0.00001 -0.00007 -0.00002 -0.00008 0.00001 -0.00004 -0.00006 -0.00015 -0.00002 -0.00005 0.00030 -0.00004 0.00003 0.00022 -0.00031 0.00014 0.00000 0.00014 0.00003 -0.00011 0.00004 0.00000 -0.00011 -0.00022 -0.00006 0.00012 -0.00002 0.00006 0.00012 0.00092 0.00073 0.00060 0.00104 0.00085 0.00073 0.00069 0.00051 0.00038 0.00040 0.00024 0.00042 0.00028 0.00012 0.00030 0.00046 0.00030 0.00048 0.00094 0.00074 0.00093 0.00116 0.00096 0.00115 0.00121 0.00102 0.00120 -0.00011 -0.00042 0.00032 0.00022 0.00009 0.00018 0.00014 0.00002 0.00001 0.00002 0.00005 0.00005 0.00004 0.00021 0.00006 0.00025 -0.00014 -0.00041 0.00009 0.00009 0.00039 0.00038 -0.00036 -0.00018 -0.00024 -0.00005 -0.00008 -0.00024 0.00011 0.00027 0.00001 -0.00045 -0.00013 0.00032 0.00000 0.00008 0.00018 0.00144 0.00176 0.00103 0.00130 0.00162 0.00089 0.00164 0.00196 0.00123 0.00131 0.00127 0.00146 0.00153 0.00149 0.00168 0.00093 0.00088 0.00107 0.00240 0.00204 0.00238 0.00224 0.00188 0.00222 0.00294 0.00258 0.00292 3.88509 2.77871 2.90500 2.89157 2.08566 2.89825 2.08831 2.08197 2.08139 2.09260 2.08877 2.08393 2.08394 1.90114 1.89763 1.78315 2.01066 1.90005 1.95681 1.89744 1.87620 1.84597 1.97971 1.92178 1.93687 1.93385 1.92885 1.91897 1.90208 1.88686 1.89221 1.93202 1.90858 1.94582 1.88900 1.89948 1.88754 1.27291 -2.92418 -0.74188 -0.86415 1.22195 -2.87893 -3.07910 -0.99301 1.18930 0.98062 -1.12961 3.06536 3.11955 1.00932 -1.07890 -0.97780 -3.08802 1.10694 -3.10530 -1.02565 1.06074 1.07970 -3.12383 -1.03744 -1.09447 0.98519 3.07158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000025 0.005893 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.928987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 5 5 5 6 6 6 3 4 4 5 7 6 8 9 10 11 12 13 14 2.056 1.4707 1.5371 1.53 1.1036 1.5336 1.105 1.1017 1.1014 1.1073 1.1053 1.1027 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 9 9 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 3 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 108.9151 108.7227 102.1527 115.2105 108.888 112.1118 108.71 107.4763 105.7445 113.4495 110.1198 110.9882 110.8047 110.5199 109.9624 108.9749 108.0937 108.415 110.7225 109.3614 111.4685 108.2319 108.8275 108.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 2 2 2 3 3 3 8 8 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 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 2 6 8 2 6 8 2 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 72.8496 -167.6442 -42.5657 -49.5865 69.9196 -165.0018 -176.5136 -57.0074 68.0711 56.1104 -64.7943 175.5485 178.6495 57.7448 -61.9124 -56.0766 -176.9813 63.3616 -178.058 -58.8818 60.64 61.7337 -179.0901 -59.5683 -62.8771 56.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.94520319999998 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.144606 0.000000 1.966017 2.359197 0.000000 2.844970 1.363424 1.527905 0.000000 2.833752 2.882487 1.521304 2.561560 0.000000 4.261785 2.331062 2.544735 1.519421 3.134418 0.000000 2.484222 3.305338 1.094980 2.170003 2.159588 2.806511 0.000000 2.929485 1.983672 2.169568 1.095967 3.498124 2.141456 2.530524 0.000000 2.959302 3.870736 2.171800 3.507416 1.095895 4.136285 2.502719 4.321510 0.000000 3.050293 2.586303 2.178222 2.815830 1.095535 3.495154 3.080862 3.785857 1.767411 0.000000 3.835310 3.300989 2.170741 2.867731 1.094287 2.869117 2.517837 3.881231 1.762898 1.771831 0.000000 4.572738 3.289362 2.791185 2.172553 3.484207 1.094043 2.608328 2.539226 4.323497 4.113418 3.105626 0.000000 4.991488 2.613069 3.483946 2.152989 4.132594 1.095066 3.786825 2.429265 5.170411 4.330159 3.887252 1.776278 0.000000 4.680424 2.583360 2.860956 2.172311 2.879440 1.094193 3.241523 3.060532 3.900521 3.117689 2.341616 1.782524 1.754004 0.000000 4.1313122 1.2797715 1.1578565 -1.11237 -0.78171 -0.71172 -0.66925 -0.60315 -0.53224 -0.47258 -0.44435 -0.43230 -0.39962 -0.37139 -0.36542 -0.35024 -0.34033 -0.31979 -0.29157 -0.28366 -0.24104 -0.23927 -0.03876 0.03785 0.04271 0.05352 0.07768 0.10082 0.11161 0.11972 0.12642 0.14920 0.16908 0.17422 0.18727 0.19226 0.20329 0.21117 0.26343 0.26673 0.28086 0.30972 0.32089 0.35322 0.37083 0.39591 0.40257 0.42934 0.43867 0.45543 0.47333 0.48299 0.51194 0.73823 0.84504 0.88744 0.92756 0.96034 0.98711 1.00873 1.03476 1.05582 1.07971 1.10607 1.13557 1.18375 1.24182 1.26954 1.93017 6.91982 22.41460 22.55525 22.61552 22.62855 52.98716 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 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 -24.25515 -9.98750 -9.96217 -9.90116 -9.89952 -1.11237 -0.78171 -0.71172 -0.66925 -0.60315 -0.53224 -0.47258 -0.44435 -0.43230 -0.39962 -0.37139 -0.36542 -0.35024 -0.34033 -0.31979 -0.29157 -0.28366 -0.24104 -0.23927 -0.03876 0.03785 0.04271 0.05352 0.07768 0.10082 0.11161 0.11972 0.12642 0.14920 0.16908 0.17422 0.18727 0.19226 0.20329 0.21117 0.26343 0.26673 0.28086 0.30972 0.32089 0.35322 0.37083 0.39591 0.40257 0.42934 0.43867 0.45543 0.47333 0.48299 0.51194 0.73823 0.84504 0.88744 0.92756 0.96034 0.98711 1.00873 1.03476 1.05582 1.07971 1.10607 1.13557 1.18375 1.24182 1.26954 1.93017 6.91982 22.41460 22.55525 22.61552 22.62855 52.98716 0.00007 -0.00022 0.00004 -0.00029 -0.00028 0.00534 0.35151 0.35738 -0.28131 0.14919 0.10360 -0.02726 -0.03462 0.12033 0.04810 0.02876 -0.04704 0.01007 0.02047 0.04936 -0.01690 -0.00676 -0.00096 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21250 0.76951 1.09160 1.21203 1.36199 0.30962 0.40561 0.54041 0.02699 0.02860 0.03194 1.13091 0.86141 1.01838 0.91971 1.41814 1.37547 1.15605 0.49385 0.46800 0.33952 1.17446 0.81405 0.72849 0.73730 0.77946 0.84508 0.94867 0.08987 0.10615 0.26379 1.17444 0.81407 0.76433 0.46600 0.90884 0.91849 0.71680 0.01639 0.12017 -0.00511 1.17420 0.81435 0.72591 0.67833 0.93825 0.88852 0.90591 0.22619 0.15223 0.16774 1.17418 0.81433 0.72888 0.68104 0.88458 0.92246 0.93669 0.15538 0.20366 0.22939 0.51496 0.19664 0.52153 0.25450 0.51076 0.24214 0.50849 0.22531 0.51406 0.25639 0.51162 0.27184 0.51132 0.24404 0.51215 0.24807 -1.9175 -2.2410 1.6033 3.3570 -47.9890 -46.0494 -46.6826 -0.9788 -2.2930 1.4272 -1.0820 0.8576 0.2244 -0.9788 -2.2930 1.4272 -63.5943 -11.9658 -11.4436 -17.1611 -3.0470 -5.2509 -19.2113 -6.4474 -2.7175 -2.2283 -723.4114 -280.7122 -150.1812 -41.1678 -14.6934 -44.3553 -12.5203 -13.5179 -17.7450 -159.3152 -153.6792 -73.7961 -4.0221 -4.9638 -15.2531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.94520319999998 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.358962 0.000000 2.055963 2.444529 0.000000 2.939130 1.470656 1.537089 0.000000 2.930437 2.904299 1.530037 2.589813 0.000000 4.361881 2.422677 2.567225 1.533591 3.223850 0.000000 2.529890 3.395996 1.103637 2.163091 2.197785 2.782636 0.000000 2.926117 2.065385 2.179958 1.105014 3.516666 2.187901 2.555563 0.000000 3.046117 3.919131 2.179966 3.534750 1.101722 4.203184 2.528097 4.336669 0.000000 3.127431 2.565997 2.176137 2.841839 1.101416 3.618887 3.106780 3.766159 1.793329 0.000000 3.938349 3.261392 2.173500 2.867452 1.107349 2.933414 2.563819 3.906991 1.788241 1.791622 0.000000 4.636760 3.396297 2.847744 2.184764 3.656642 1.105308 2.613013 2.558377 4.464070 4.301069 3.309392 0.000000 5.091723 2.649754 3.508427 2.165473 4.192478 1.102746 3.790200 2.494503 5.221138 4.406913 3.914856 1.788977 0.000000 4.797456 2.695958 2.841189 2.192229 2.934825 1.102753 3.145226 3.110029 3.921431 3.277391 2.330722 1.795686 1.785840 0.000000 3.8771631 1.1785026 1.0933292 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1326 NPrTT= 6351 LenC2= 1320 LenP2D= 5048. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 5.76D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -270.002423592538 -270.041028164660 -0.038604572122 -270.129309180905 -0.088281016245 -270.129905444789 -0.000596263884 -270.131483691000 -0.001578246210 -270.131493799938 -0.000010108938 -270.131497405018 -0.000003605080 -270.131497453899 -0.000000048882 -270.131497456866 -0.000000002966 -270.131497457273 -0.000000000407 -270.131497457280 -0.000000000007 -270.131497457284 -0.000000000004 -270.131497457 12 2.603616258525e+02 -1.099411525362e+03 3.331937961273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446541. IVT= 37289 IEndB= 37289 NGot= 402653184 MDV= 398105390 LenX= 398105390 LenY= 398099020 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.54400117e-01 -8.81683940e-01 6.30782428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 9 6 6 6 6 1 1 1 1 1 1 1 1 0.021272674 0.015327486 0.001125208 -0.001350796 0.028182239 -0.064999747 -0.007634521 -0.011903723 0.000671522 -0.003736955 -0.020428568 0.049555746 0.001848193 -0.004072460 -0.004439334 -0.005476649 -0.004278824 0.001633417 -0.001514989 0.000057587 0.005705118 0.003823874 0.004371312 0.007963585 0.004046469 -0.001551378 0.001657193 -0.000718893 0.003289770 -0.003644160 -0.006663458 -0.004873182 0.001386848 -0.000816422 -0.003198817 0.005964794 -0.003763223 0.004485862 0.001062264 0.000684696 -0.005407303 -0.003642454 0.064999747 0.014849253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -270.141232219042 -270.141240657841 -0.000008438799 -270.141240481865 0.000000175976 -270.141240730500 -0.000000248635 -270.141240732810 -0.000000002310 -270.141240733148 -0.000000000337 -270.141240733176 -0.000000000028 -270.141240733181 -0.000000000005 -270.141240733 8 2.599197205168e+02 -1.087601737011e+03 3.276318136923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446541. IVT= 37289 IEndB= 37289 NGot= 402653184 MDV= 398105390 LenX= 398105390 LenY= 398099020 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= 3003 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 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 -24.245907 -9.994803 -9.973737 -9.911803 -9.906152 -1.064968 -0.772038 -0.710755 -0.671419 -0.603650 -0.528762 -0.459772 -0.430624 -0.424745 -0.389625 -0.369744 -0.366593 -0.348674 -0.336288 -0.314474 -0.291435 -0.285790 -0.242148 -0.239722 -0.061540 0.024444 0.036984 0.045246 0.058472 0.094950 0.104821 0.109805 0.119850 0.145662 0.161104 0.172092 0.176960 0.186666 0.195726 0.196886 0.256385 0.262722 0.279156 0.301715 0.311932 0.342543 0.352472 0.385377 0.396815 0.422110 0.436213 0.458603 0.468446 0.484575 0.525903 0.722194 0.841214 0.890074 0.918760 0.946058 0.979420 0.995483 1.027087 1.047318 1.068867 1.099087 1.127648 1.174223 1.213879 1.260277 1.869144 6.601520 22.402901 22.544749 22.598196 22.618684 52.962314 37.169299 15.960956 15.959770 15.956000 15.956591 3.645185 1.189985 1.106595 1.259451 1.413506 1.607297 1.245179 1.666330 1.139811 1.481870 1.196897 1.141164 1.490969 1.454937 1.274442 2.609390 2.522513 0.762076 0.749647 1.358650 2.045434 0.388668 0.493347 0.672908 0.947219 1.000827 1.079997 1.115343 0.937110 1.330253 1.092243 0.942115 1.348307 1.235449 1.263626 1.356433 1.456648 1.106474 1.587585 1.683744 1.838128 1.591274 2.463033 1.667604 2.027183 2.140827 1.282468 1.268830 1.195004 1.323595 2.272993 3.060004 3.138531 3.167547 3.035534 3.169436 3.196639 2.766391 2.712863 2.781777 2.614868 2.802019 2.723861 2.692210 2.772623 6.192438 3.156640 57.410303 57.403764 57.370275 57.384971 135.443245 2.599197205168D+02 PT259.100S 2017-07-19T10:21:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F C C C C H H H H H H H H 0.009197 -0.181437 -0.487310 0.105585 -0.671614 -0.730593 0.288395 0.223970 0.247096 0.266205 0.229552 0.216540 0.244637 0.239778 0.00000 -1.06497 -0.77204 -0.71076 -0.67142 -0.60365 -0.52876 -0.45977 -0.43062 -0.42474 -0.38962 -0.36974 -0.36659 -0.34867 -0.33629 -0.31447 -0.29144 -0.28579 -0.24215 -0.23972 -0.06154 0.02444 0.03698 0.04525 0.05847 0.09495 0.10482 0.10980 0.11985 0.14566 0.16110 0.17209 0.17696 0.18667 0.19573 0.19689 0.25638 0.26272 0.27916 0.30171 0.31193 0.34254 0.35247 0.38538 0.39681 0.42211 0.43621 0.45860 0.46845 0.48457 0.52590 0.72219 0.84121 0.89007 0.91876 0.94606 0.97942 0.99548 1.02709 1.04732 1.06887 1.09909 1.12765 1.17422 1.21388 1.26028 1.86914 6.60152 22.40290 22.54475 22.59820 22.61868 52.96231 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 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0.07594 -0.06653 -0.06627 -0.00916 -0.03718 -0.04858 -0.08028 0.01512 -0.01213 0.05266 0.09129 0.01185 0.02962 0.08306 -0.03221 -0.02431 0.04097 0.01129 -0.06855 0.01225 -0.04658 -0.05622 0.10665 -0.17049 -0.05888 -0.08695 0.36845 -0.08898 0.10509 0.13392 0.04454 -0.69740 0.37934 -0.91274 0.45240 0.48076 -0.07546 0.38130 -0.10468 0.10937 0.01818 -0.00964 0.00997 0.00169 -0.00439 -0.00009 -0.00022 0.00124 0.00349 0.00008 -0.00162 -0.00268 -0.00695 -0.00053 0.02426 0.01280 0.02206 0.04912 -0.04253 0.01812 -0.10429 -0.07837 -0.07006 0.08175 0.04451 -0.04827 0.03403 -0.03750 -0.00208 -0.10483 -0.05230 0.13812 -0.04343 -0.21622 -0.82906 -0.55841 -0.05656 0.77119 -1.24161 -0.61123 -0.19907 -0.05437 -0.57029 -1.17739 0.21711 -0.04346 0.15273 0.62551 -0.02043 0.22839 0.27161 0.36792 0.04398 0.56758 -0.06570 -0.76547 0.45759 -0.21985 -0.33638 1.24357 -0.37595 0.83496 0.61553 -0.97238 0.54985 -0.41218 0.12644 0.08571 1.42654 -0.40168 1.73852 -0.56519 -1.18277 0.05070 0.18065 0.14793 -0.42620 -0.07437 0.03663 -0.13326 -0.04120 0.00917 0.00001 -0.00029 -0.00012 -0.00044 0.00002 0.00335 0.02462 -0.06469 -0.04897 0.09333 0.06104 -0.08489 0.00989 -0.01974 0.12018 -0.07521 0.13965 0.16295 -0.05246 0.04183 0.03365 -0.05468 -0.00362 -0.00344 0.00829 0.04673 0.01061 -0.02945 -0.04314 -0.03077 0.00215 0.00914 -0.04982 0.05993 0.08288 0.02100 0.08631 0.01497 -0.02718 0.11094 0.08036 0.00362 -0.00428 -0.03329 0.03452 0.01420 0.05539 0.00129 0.03181 0.03830 -0.05049 0.04042 -0.03135 -0.01623 0.09071 -0.19877 -0.11356 0.04609 0.34522 0.30943 0.21657 0.08391 0.49811 0.43494 -0.69488 0.29664 0.37543 0.64484 -0.52439 0.36377 -0.07111 0.07257 0.02049 -0.01528 0.00939 0.00198 -0.00176 0.00018 0.00030 -0.00020 0.00408 0.00013 -0.00478 -0.00401 -0.00463 -0.00006 0.03042 0.01883 -0.03219 -0.00902 -0.00629 0.08619 -0.06653 0.07805 0.11574 -0.03698 0.03308 0.07023 -0.07112 -0.00416 0.00221 0.01703 0.12235 0.17944 -0.12929 -0.44470 -0.95486 -0.30635 0.10640 -0.35374 1.19909 0.31058 0.08340 0.52364 -0.16750 0.16622 1.54422 0.54818 0.05090 -0.05292 -0.10566 0.71936 -0.18985 0.26806 0.19791 0.09969 0.97413 -0.25924 -0.30972 -0.63243 -0.11893 -0.18733 -0.59309 0.74055 0.51880 -1.33607 -0.32718 -0.25664 0.23555 -0.49421 -0.50588 1.71578 -0.84042 -0.34869 -1.02038 1.15445 0.07813 -0.03513 -0.07869 -0.06607 0.09951 -0.10444 -0.08381 -0.01905 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21428 0.76738 1.08140 1.20831 1.36020 0.32735 0.42602 0.55672 0.02533 0.02932 0.03396 1.13100 0.86138 1.02082 0.93568 1.41220 1.37452 1.12092 0.50749 0.49043 0.37631 1.17456 0.81405 0.73206 0.73722 0.75349 0.82664 0.94432 0.10337 0.11538 0.22745 1.17460 0.81402 0.76381 0.51644 0.89654 0.91558 0.66977 0.01295 0.12192 0.01450 1.17423 0.81437 0.72658 0.68547 0.93216 0.88559 0.89984 0.21366 0.15309 0.16352 1.17422 0.81437 0.72805 0.68926 0.87599 0.92025 0.92878 0.15240 0.20803 0.21500 0.51078 0.21446 0.51453 0.25152 0.50817 0.24731 0.50503 0.22476 0.50785 0.27303 0.50650 0.27790 0.50709 0.24300 0.50857 0.25494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F C C C C H H H H H H H H -0.030269 -0.230752 -0.428550 0.099874 -0.648517 -0.706337 0.274755 0.233945 0.244520 0.270214 0.219121 0.215600 0.249909 0.236488 0.00000 -8.22924186e-01 -9.62964199e-01 7.14600510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0917 -2.4476 1.8163 3.6966 -48.2355 -45.9476 -47.1011 -0.9194 -3.0077 1.7053 -1.1408 1.1471 -0.0064 -0.9194 -3.0077 1.7053 -67.7425 -12.0734 -15.2662 -18.0566 -3.3680 -6.1577 -20.0959 -6.6141 -3.9248 -2.0847 -761.0613 -281.0146 -173.0911 -43.4579 -27.1050 -47.3084 -15.7978 -28.7266 -22.4158 -165.3871 -164.5921 -78.2332 -3.9436 -8.2023 -15.9741 0 -270.1412407 4.187E-9 4.48E-5 -0.8481213,0.852852,-0.0047307,-0.6835505,-2.2361712,1.2678191 C01 [X(C4H8Br1F1)] -0.8229242 -0.9629642 0.7146005 @ 0.000035238 -0.000000969 0.000018795 0.000025539 -0.000024078 0.000086762 0.000053511 -0.000072601 0.000003571 -0.000052541 0.000128820 -0.000143919 0.000025333 -0.000057200 -0.000060449 -0.000055459 -0.000060368 -0.000019995 -0.000037417 0.000000877 0.000034248 0.000027781 0.000007072 0.000053701 -0.000001795 -0.000003808 0.000009459 -0.000001694 0.000019448 0.000000440 -0.000040551 0.000014515 0.000006662 0.000014760 0.000020585 0.000019350 0.000002751 0.000035169 -0.000001683 0.000004546 -0.000007462 -0.000006943 146.94520319999998 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000143456 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8BrF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.94520319999998 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22330.inp" -scrdir="/scratch/" chk=000143456-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 19 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000064 0.031111 0.011561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.849868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 229.9089738657 77 171 77 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.94520319999998 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.358962 0.000000 2.055963 2.444529 0.000000 2.939131 1.470655 1.537088 0.000000 2.930437 2.904298 1.530036 2.589813 0.000000 4.361881 2.422677 2.567225 1.533591 3.223849 0.000000 2.529890 3.395996 1.103637 2.163092 2.197785 2.782636 0.000000 2.926117 2.065385 2.179958 1.105014 3.516665 2.187902 2.555563 0.000000 3.046116 3.919131 2.179966 3.534749 1.101722 4.203183 2.528096 4.336669 0.000000 3.127432 2.565997 2.176137 2.841839 1.101417 3.618888 3.106781 3.766160 1.793329 0.000000 3.938349 3.261392 2.173500 2.867453 1.107349 2.933414 2.563819 3.906991 1.788240 1.791623 0.000000 4.636761 3.396296 2.847744 2.184764 3.656642 1.105308 2.613014 2.558377 4.464070 4.301070 3.309393 0.000000 5.091724 2.649754 3.508426 2.165473 4.192477 1.102746 3.790201 2.494503 5.221138 4.406913 3.914856 1.788976 0.000000 4.797456 2.695957 2.841188 2.192229 2.934825 1.102753 3.145227 3.110029 3.921431 3.277391 2.330722 1.795686 1.785840 0.000000 C4H8BrF C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.94520319999998 AuxInfo=1/0/N:5,6,3,4,1,2/rA:14BrFCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 3.8771643 1.1785023 1.0933290 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= 1326 NPrTT= 6351 LenC2= 1320 LenP2D= 5048. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 5.76D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -270.021113197456 -270.054721449088 -0.033608251632 -270.138253848359 -0.083532399271 -270.139517419494 -0.001263571136 -270.141164288766 -0.001646869271 -270.141172886854 -0.000008598088 -270.141173246663 -0.000000359809 -270.141173337232 -0.000000090569 -270.141173346617 -0.000000009384 -270.141173347182 -0.000000000565 -270.141173347221 -0.000000000039 -270.141173347218 0.000000000003 -270.141173347 12 2.599200151273e+02 -1.087602058421e+03 3.276318960805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5446669. IVT= 37417 IEndB= 37417 NGot= 402653184 MDV= 398105262 LenX= 398105262 LenY= 398098892 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652963 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5425580. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.83D-15 2.22D-09 XBig12= 9.24D+01 6.01D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.83D-15 2.22D-09 XBig12= 1.58D+01 1.16D+00. 42 vectors produced by pass 2 Test12= 2.83D-15 2.22D-09 XBig12= 5.00D-02 3.83D-02. 42 vectors produced by pass 3 Test12= 2.83D-15 2.22D-09 XBig12= 4.87D-06 2.22D-04. 19 vectors produced by pass 4 Test12= 2.83D-15 2.22D-09 XBig12= 6.20D-10 3.07D-06. 3 vectors produced by pass 5 Test12= 2.83D-15 2.22D-09 XBig12= 1.42D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.796 -7.767 52.149 4.320 0.352 45.078 123.305 -19.781 77.689 7.685 -3.706 73.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT181.700S 2017-07-19T10:22:42.000+02:00 -24.24590 -9.99479 -9.97372 -9.91180 -9.90615 -1.06497 -0.77203 -0.71075 -0.67142 -0.60365 -0.52876 -0.45975 -0.43062 -0.42474 -0.38962 -0.36975 -0.36659 -0.34868 -0.33629 -0.31447 -0.29144 -0.28579 -0.24215 -0.23972 -0.06153 0.02445 0.03699 0.04525 0.05848 0.09495 0.10482 0.10981 0.11985 0.14567 0.16111 0.17210 0.17696 0.18667 0.19572 0.19688 0.25639 0.26273 0.27917 0.30171 0.31194 0.34256 0.35251 0.38538 0.39683 0.42212 0.43622 0.45864 0.46847 0.48454 0.52588 0.72225 0.84122 0.89008 0.91876 0.94605 0.97943 0.99548 1.02708 1.04732 1.06887 1.09909 1.12764 1.17422 1.21389 1.26033 1.86917 6.60152 22.40291 22.54475 22.59820 22.61868 52.96232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F C C C C H H H H H H H H -0.030305 -0.230843 -0.428505 0.100363 -0.648639 -0.706402 0.274696 0.233847 0.244542 0.270214 0.219116 0.215575 0.249875 0.236467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br F C C C C -0.030305 -0.230843 -0.153809 0.334210 0.085232 -0.004485 0.00000 -9.27300501e-01 5.86622430e-01 -9.54572681e-01 7.87963310e+01 -7.76717218e+00 5.21494879e+01 4.32003039e+00 3.51834466e-01 4.50775072e+01 -22.9604 -16.3404 -9.2349 0.0006 0.0007 0.0011 53.3832 168.9715 208.9095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.8941 168.9660 208.9094 219.5977 246.7896 279.3851 286.2632 411.8515 586.3123 596.1705 774.4205 871.6583 962.8020 986.6714 1039.3632 1060.9077 1113.9435 1160.6994 1192.9524 1285.1127 1316.5343 1335.9362 1386.7921 1392.0392 1457.6843 1462.2630 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