Gaussian 09 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 472.0861999999998 1 1 AuxInfo=1/0/N:43,47,25,32,51,4,18,53,31,20,3,40,37,8,35,22,14,42,13,29,30,1,2,11,7,36,24,55,16/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,26.3,29.2/rA:55nC3C3C3C3HHC3CHHCHC3CHH2HC3HC3HC3HBrCHHHC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;;s29;s30;;s31;s32;s30;s16s35;s29;s37;s37;s37;s40;s40;s42;s43;s43;s43;s42;s47;s47;s47;s31s32;s51;s29s32;s53;s36;/rC:2.3407,1.3263,-2.7086;2.1225,-.0448,-2.9125;3.0897,-.9838,-2.5298;4.5061,.842,-1.7844;2.9197,-2.0473,-2.6706;5.4397,1.1797,-1.3442;.823,-.2536,-3.5626;1.1646,2.1586,-3.156;1.428,2.8732,-3.9415;.7542,2.7426,-2.3231;.1299,1.0972,-3.704;-.0698,1.304,-4.7615;-1.1682,1.2484,-2.9637;-1.4762,.4803,-1.8462;-.9606,-.4693,-1.712;-.8705,1.1674,-.8746;-2.4977,.5226,-1.4696;4.2787,-.5307,-1.9627;5.0351,-1.246,-1.6543;3.5374,1.7775,-2.1552;3.7128,2.8394,-2.0088;.3496,-1.4224,-4.012;.8796,-2.3632,-3.9309;-1.3431,-1.5937,-4.8874;-2.0579,2.3556,-3.4095;-2.5244,2.0429,-4.356;-2.8474,2.5778,-2.6891;-1.4863,3.2636,-3.6337;2.8784,1.1202,1.2405;1.6223,.444,1.167;1.53,-.9512,1.4261;3.9049,-1.01,1.8078;.5601,-1.4338,1.3678;4.8011,-1.5726,2.0528;.4624,1.1543,.8665;-.5711,1.7087,.435;2.9737,2.6182,1.0507;2.3229,2.9248,.2235;3.9952,2.8758,.762;2.5511,3.3407,2.3144;1.474,3.3571,2.4825;3.3457,3.9033,3.2372;4.8531,3.9299,3.1808;5.2223,4.9612,3.2564;5.2725,3.3854,4.0378;5.267,3.4884,2.271;2.7562,4.5689,4.4583;3.1279,4.0934,5.3765;3.0569,5.6243,4.5109;1.6626,4.523,4.4673;2.6701,-1.6731,1.7302;2.6092,-2.7407,1.9133;4.0004,.3634,1.5768;4.9662,.8539,1.6497;-1.9458,2.855,.9148; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-65134.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 79 12 1 1 1 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 3 0 1 1 1 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 0 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) 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. (5D, 7F) 1 2 3 4 7 8 11 13 14 18 20 22 25 29 30 31 32 35 36 37 40 42 43 47 51 53 5 6 9 10 12 15 16 17 19 21 23 26 27 28 33 34 38 39 41 44 45 46 48 49 50 52 54 6-311+G(d,p) 24 55 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 55 55 55 1.00e+00 60 F Grimme-D3 -0.0720578048 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.0861999999998 AuxInfo=1/0/N:43,47,25,32,51,4,18,53,31,20,3,40,37,8,35,22,14,42,13,29,30,1,2,11,7,36,24,55,16/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,26.3,29.2/rA:55nC3C3C3C3HHC3CHHCHC3CHH2HC3HC3HC3HBrCHHHC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;;s29;s30;;s31;s32;s30;s16s35;s29;s37;s37;s37;s40;s40;s42;s43;s43;s43;s42;s47;s47;s47;s31s32;s51;s29s32;s53;s36;/rC:2.3407,1.3263,-2.7086;2.1225,-.0448,-2.9125;3.0897,-.9838,-2.5298;4.5061,.842,-1.7844;2.9197,-2.0473,-2.6706;5.4397,1.1797,-1.3442;.823,-.2536,-3.5626;1.1647,2.1586,-3.156;1.428,2.8732,-3.9415;.7542,2.7426,-2.3231;.1299,1.0972,-3.704;-.0698,1.304,-4.7615;-1.1681,1.2484,-2.9637;-1.4762,.4803,-1.8462;-.9606,-.4693,-1.712;-.8705,1.1674,-.8746;-2.4977,.5226,-1.4696;4.2787,-.5307,-1.9627;5.0351,-1.246,-1.6543;3.5374,1.7775,-2.1552;3.7128,2.8394,-2.0088;.3496,-1.4224,-4.012;.8796,-2.3633,-3.9309;-1.3431,-1.5937,-4.8874;-2.0579,2.3556,-3.4095;-2.5244,2.0429,-4.356;-2.8474,2.5778,-2.6891;-1.4863,3.2636,-3.6337;2.8784,1.1202,1.2405;1.6223,.444,1.167;1.53,-.9512,1.4261;3.9049,-1.0101,1.8079;.5601,-1.4338,1.3678;4.8011,-1.5726,2.0528;.4624,1.1543,.8665;-.5711,1.7087,.435;2.9737,2.6182,1.0507;2.3229,2.9248,.2235;3.9952,2.8757,.762;2.5511,3.3407,2.3144;1.474,3.3571,2.4825;3.3457,3.9033,3.2372;4.8531,3.9299,3.1808;5.2223,4.9612,3.2564;5.2725,3.3854,4.0378;5.267,3.4884,2.271;2.7562,4.5689,4.4583;3.1279,4.0935,5.3765;3.0569,5.6243,4.5109;1.6626,4.523,4.4673;2.6701,-1.6731,1.7302;2.6091,-2.7407,1.9133;4.0003,.3634,1.5768;4.9662,.8539,1.6497;-1.9458,2.855,.9148; 0.1677110 0.0836444 0.0660417 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= 776 778 779 781 782 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1032.58623664334 -1032.93595772684 -0.349721083504 -1033.33474195672 -0.398784229883 -1033.34983910909 -0.015097152369 -1033.36966722957 -0.019828120478 -1033.37065737095 -0.000990141380 -1033.37083916895 -0.000181797998 -1033.37084759501 -0.000008426062 -1033.37084946838 -0.000001873374 -1033.37084965748 -0.000000189092 -1033.37084968155 -0.000000024074 -1033.37084968405 -0.000000002498 -1033.37084968458 -0.000000000533 -1033.37084968456 0.000000000023 -1033.37084968458 -0.000000000024 -1033.37084968465 -0.000000000072 -1033.37084968470 -0.000000000043 -1033.37084968 17 1.010523507780e+03 -7.314706251698e+03 2.794181417841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1901980 IEndB= 1901980 NGot= 5502926848 MDV= 5501663241 LenX= 5501663241 LenY= 5501041509 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. Fock matrices will be formed incrementally for 20 cycles. PT8684.200S 2024-01-30T12:52:04.000 -10.23600 -10.23384 -10.22471 -10.22470 -10.22068 -10.21661 -10.21607 -10.21004 -10.20979 -10.20926 -10.20869 -10.20866 -10.20082 -10.20049 -10.19864 -10.19773 -10.19705 -10.19594 -10.18175 -10.17630 -10.17347 -0.92066 -0.91224 -0.88096 -0.86961 -0.84710 -0.83872 -0.82319 -0.82183 -0.80446 -0.78800 -0.76825 -0.75487 -0.74931 -0.74251 -0.73971 -0.70480 -0.67905 -0.67583 -0.66276 -0.65264 -0.62752 -0.60920 -0.59419 -0.57520 -0.56550 -0.53822 -0.53074 -0.52724 -0.52284 -0.51269 -0.50968 -0.50654 -0.49559 -0.48212 -0.47439 -0.47271 -0.46844 -0.46436 -0.46104 -0.45986 -0.45607 -0.45289 -0.44079 -0.43666 -0.42588 -0.41919 -0.41736 -0.40928 -0.40802 -0.40338 -0.39886 -0.39605 -0.39310 -0.38848 -0.38693 -0.38403 -0.38136 -0.37450 -0.37106 -0.36394 -0.35876 -0.35120 -0.34790 -0.33196 -0.31343 -0.31147 -0.30184 -0.28972 -0.27603 -0.27265 -0.25563 -0.24578 -0.15171 -0.09116 -0.07393 -0.04900 -0.04709 -0.03656 -0.02329 -0.02057 -0.01607 -0.00773 -0.00484 -0.00014 0.00087 0.00896 0.01101 0.01246 0.01604 0.01772 0.02099 0.02446 0.03196 0.03344 0.03483 0.03570 0.03933 0.04269 0.04670 0.05055 0.05309 0.05473 0.05709 0.05779 0.06045 0.06442 0.06583 0.07203 0.07597 0.07761 0.07812 0.08387 0.08563 0.08899 0.09358 0.09556 0.09617 0.10030 0.10392 0.10717 0.10989 0.11190 0.11319 0.11412 0.11645 0.12008 0.12039 0.12441 0.12606 0.12763 0.13247 0.13551 0.13853 0.13923 0.14164 0.14732 0.14791 0.14931 0.15477 0.15543 0.15741 0.16041 0.16139 0.16284 0.16457 0.16736 0.16982 0.17402 0.17611 0.17843 0.17925 0.18133 0.18300 0.18501 0.18762 0.18875 0.19280 0.19379 0.19456 0.19773 0.20077 0.20121 0.20287 0.20537 0.20720 0.20903 0.21041 0.21247 0.21587 0.21851 0.22040 0.22381 0.22405 0.22678 0.22865 0.22995 0.23244 0.23442 0.23583 0.23990 0.24156 0.24242 0.24560 0.24875 0.24944 0.25229 0.25593 0.25846 0.26047 0.26162 0.26327 0.26843 0.27112 0.27335 0.27416 0.27804 0.28042 0.28272 0.28528 0.28788 0.28863 0.29108 0.29528 0.29673 0.30001 0.30507 0.30633 0.30861 0.31438 0.31526 0.31916 0.32202 0.32553 0.32799 0.33304 0.33606 0.33634 0.34204 0.34707 0.35015 0.35401 0.35821 0.36101 0.36974 0.37648 0.38141 0.38511 0.39021 0.40079 0.40701 0.41266 0.41745 0.43121 0.43962 0.44098 0.44432 0.45203 0.45766 0.47100 0.47575 0.48295 0.48761 0.48834 0.49114 0.50044 0.50518 0.50665 0.51554 0.52115 0.52521 0.52833 0.53487 0.53754 0.54060 0.54585 0.54637 0.54724 0.55233 0.55874 0.56130 0.56326 0.56605 0.57042 0.57855 0.58044 0.58161 0.58517 0.58954 0.59436 0.59485 0.60031 0.60298 0.60437 0.60869 0.61482 0.61752 0.62158 0.62285 0.62930 0.63091 0.63161 0.63669 0.63893 0.64092 0.64588 0.64997 0.65469 0.66005 0.66270 0.66524 0.66885 0.67092 0.67336 0.67570 0.67919 0.68114 0.68243 0.68575 0.68821 0.69116 0.69479 0.69523 0.69746 0.69885 0.70266 0.70789 0.70915 0.71255 0.71770 0.72170 0.72402 0.72856 0.73328 0.73646 0.73775 0.74244 0.74570 0.74744 0.75426 0.75788 0.75813 0.76478 0.76764 0.77136 0.77589 0.77889 0.78257 0.78575 0.79094 0.79556 0.80021 0.80232 0.81112 0.81854 0.81991 0.82805 0.83133 0.83560 0.83828 0.84048 0.84390 0.85324 0.85727 0.86469 0.87300 0.88398 0.88697 0.89240 0.89340 0.90076 0.90469 0.91255 0.92129 0.92636 0.93091 0.93961 0.94594 0.94905 0.95601 0.96326 0.96834 0.96987 0.97459 0.98431 0.98642 0.99146 0.99521 1.00600 1.01070 1.02185 1.02970 1.03218 1.03704 1.03871 1.04804 1.05585 1.07369 1.07530 1.08072 1.08674 1.09947 1.10667 1.11120 1.11347 1.12408 1.12707 1.13920 1.14166 1.14279 1.16124 1.17083 1.17610 1.18979 1.20764 1.22207 1.23434 1.25558 1.26116 1.26645 1.27289 1.29462 1.30387 1.30998 1.32465 1.33962 1.34459 1.36619 1.37142 1.37908 1.39038 1.39555 1.40942 1.41278 1.42548 1.42666 1.43845 1.44328 1.45223 1.45646 1.45836 1.46135 1.47166 1.47795 1.48116 1.48458 1.49249 1.50273 1.50455 1.51632 1.52480 1.52755 1.53065 1.53520 1.54088 1.54706 1.54998 1.55653 1.56356 1.56621 1.56840 1.57840 1.57943 1.58680 1.58865 1.59444 1.59898 1.60550 1.60749 1.60812 1.61877 1.62899 1.63273 1.63793 1.64999 1.65119 1.65342 1.66000 1.67160 1.67451 1.67686 1.68648 1.69256 1.69552 1.70574 1.70957 1.71940 1.72903 1.73036 1.73744 1.74410 1.74585 1.75342 1.75550 1.76101 1.77303 1.77759 1.77875 1.78910 1.79145 1.80315 1.81014 1.81318 1.82693 1.83773 1.84042 1.84544 1.85014 1.85619 1.86992 1.87827 1.88139 1.88656 1.89470 1.90335 1.90767 1.91458 1.92274 1.92574 1.92705 1.93381 1.93675 1.94532 1.95084 1.95262 1.96684 1.97063 1.97303 1.98226 1.99147 1.99936 2.00373 2.01160 2.02227 2.02867 2.03414 2.04400 2.05485 2.06306 2.07327 2.08114 2.08698 2.09175 2.09735 2.10132 2.11740 2.12589 2.13632 2.14807 2.15310 2.17488 2.18230 2.19604 2.20472 2.20573 2.21409 2.21997 2.24079 2.25960 2.26967 2.27259 2.28829 2.29893 2.30671 2.31033 2.33181 2.34838 2.35250 2.35839 2.36991 2.37959 2.39196 2.40900 2.41716 2.42235 2.42738 2.43297 2.44321 2.45020 2.45713 2.46659 2.47474 2.47599 2.49163 2.50548 2.50676 2.51465 2.51800 2.53330 2.53837 2.54734 2.56344 2.56691 2.57272 2.58077 2.59175 2.60338 2.61259 2.62214 2.62919 2.63535 2.63853 2.64027 2.65368 2.66924 2.67706 2.68462 2.69864 2.70185 2.71006 2.71385 2.71835 2.72748 2.73855 2.74129 2.74475 2.74709 2.75715 2.76238 2.76679 2.77385 2.78305 2.78507 2.79578 2.80846 2.81233 2.82162 2.82969 2.83160 2.84095 2.85457 2.85758 2.86125 2.86616 2.87629 2.87991 2.89404 2.89929 2.90072 2.90808 2.92047 2.92628 2.92934 2.93814 2.94392 2.95228 2.96609 2.96993 2.97820 2.99149 3.00263 3.01061 3.03355 3.04232 3.04798 3.06290 3.07437 3.08097 3.09153 3.10228 3.11591 3.13647 3.14534 3.15941 3.17215 3.17489 3.17880 3.19610 3.22918 3.24871 3.27426 3.28606 3.30998 3.32675 3.33971 3.36800 3.40140 3.40449 3.42412 3.44232 3.47426 3.53106 3.54335 3.55098 3.57831 3.59912 3.60952 3.62199 3.68340 3.71503 3.73856 3.74793 3.75554 3.75716 3.79224 3.79421 3.80681 3.81357 3.81615 3.83269 3.84509 3.88920 4.00110 4.01010 4.01695 4.02972 4.06604 4.10610 4.14415 4.14676 4.20310 4.23498 4.26226 4.26422 4.31864 4.32405 4.38231 4.43953 4.52683 4.79698 4.82808 20.37688 20.50889 23.45459 23.55626 23.69290 23.70335 23.73407 23.76508 23.84860 23.88124 23.90255 23.92105 23.93194 23.93568 23.93922 23.97003 23.97305 23.98319 24.00103 24.05116 24.05908 24.06482 24.07891 24.14092 24.16219 24.18959 24.24942 24.72908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 C C C C H H C C H H C H C C H H H C H C H C H Br C H H H C C C C H H C C C H H C H C C H H H C H H H C H C H Br 0.425492 0.606612 -0.419038 -0.292121 0.136434 0.148469 0.921640 -1.057588 0.221238 0.199718 -0.027594 0.211834 0.597329 -1.051394 0.217185 0.358354 0.229487 -0.170243 0.144231 -0.222445 0.149294 -0.996595 0.203379 -0.005376 -0.537589 0.222008 0.183695 0.195425 1.151567 0.364545 -0.407118 -0.493602 0.159250 0.167032 -0.315162 0.257218 0.003440 0.174321 0.147690 -0.442634 0.134526 0.202088 -0.722746 0.157027 0.166529 0.130829 -0.632560 0.152891 0.154344 0.142378 -0.314097 0.162115 -0.351573 0.153756 0.106106 1.00000 4.6916 5.6867 -3.6993 8.2483 -137.0789 -153.8020 -157.8901 -4.1203 17.4053 -10.9103 12.5115 -4.2117 -8.2998 -4.1203 17.4053 -10.9103 -599.0287 -531.1491 338.1714 -207.4519 -141.9722 167.6465 -255.7930 -110.0349 118.7263 32.8580 -6843.4200 -5034.4850 -8618.6494 -916.5505 -606.2539 -969.0285 -1093.5936 -701.8167 -1277.5020 -1852.5365 -2607.4029 -2052.1929 -298.6527 -223.7564 -319.1613 GINC-KIMIK6007 ACATAFFO 2024-01-30T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1033.3708497 RMSD=3.966e-09 Dipole=-1.3574056,0.1369079,-0.4568362 Quadrupole=9.3019614,-3.1312773,-6.170684,-3.0633541,12.9404244,-8.1115093 PG=C01 [X(C26H27Br2)] 0 2.340719 1.32634 -2.708638 0 2.122474 -0.044771 -2.912523 0 3.089667 -0.983835 -2.529788 0 4.506083 0.841959 -1.784364 0 2.91971 -2.047275 -2.670564 0 5.439674 1.179703 -1.344242 0 0.822971 -0.253595 -3.562562 0 1.164651 2.158589 -3.15602 0 1.428034 2.873159 -3.941537 0 0.754161 2.742572 -2.323125 0 0.129891 1.097228 -3.704043 0 -0.069842 1.30398 -4.761527 0 -1.168147 1.248416 -2.963705 0 -1.47618 0.480277 -1.846228 0 -0.96056 -0.469261 -1.712017 0 -0.870515 1.167427 -0.874552 0 -2.497735 0.522572 -1.469583 0 4.278671 -0.530679 -1.962681 0 5.035097 -1.245966 -1.65432 0 3.537422 1.777538 -2.155173 0 3.712838 2.839394 -2.008819 0 0.349644 -1.42243 -4.012031 0 0.879587 -2.363254 -3.930873 0 -1.343053 -1.593686 -4.887381 0 -2.05794 2.35561 -3.409486 0 -2.524416 2.042874 -4.355977 0 -2.847414 2.577764 -2.689095 0 -1.486255 3.263631 -3.63371 0 2.878428 1.120167 1.240542 0 1.622281 0.444035 1.167014 0 1.530004 -0.951225 1.426118 0 3.904899 -1.010054 1.807851 0 0.560063 -1.433757 1.367799 0 4.801054 -1.572567 2.052781 0 0.462411 1.154267 0.866465 0 -0.571107 1.708697 0.434958 0 2.973684 2.618217 1.050655 0 2.322932 2.924758 0.223531 0 3.995199 2.875746 0.761977 0 2.551052 3.340719 2.314433 0 1.473951 3.357081 2.482452 0 3.345686 3.903301 3.237249 0 4.8531 3.929867 3.180771 0 5.222275 4.961236 3.256434 0 5.272477 3.385392 4.037785 0 5.267015 3.488429 2.271047 0 2.756241 4.56894 4.458283 0 3.127895 4.093453 5.376535 0 3.056931 5.624283 4.510867 0 1.662644 4.522997 4.467336 0 2.670066 -1.673101 1.730241 0 2.609148 -2.740695 1.913281 0 4.000345 0.363414 1.576817 0 4.9662 0.853904 1.649685 0 -1.945836 2.855025 0.914789