Gaussian 09 GINC-KIMIK2125 CBGUSER 000008056 EM64L-G09RevD.01 16-Apr-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 207.85079999999994 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5476.inp" -scrdir="/scratch/" chk=000008056.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 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 3 4 4 4 5 5 6 6 5 6 4 5 7 8 6 9 10 11 12 13 14 1.9464 1.9469 1.5323 1.5207 1.0976 1.0976 1.5201 1.0972 1.0971 1.0935 1.0936 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 3 3 11 2 2 2 4 4 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 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 4 13 14 13 14 14 113.0604 109.1187 109.1864 109.3825 109.5253 106.3452 110.8969 109.3017 109.5232 110.232 110.0106 106.784 111.29 106.4516 106.3855 111.6132 111.6179 109.2172 109.7905 106.4925 106.6999 112.001 112.0189 109.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 10 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 6 9 10 6 9 10 6 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 -178.4896 59.7791 -56.8881 -56.5297 -178.2609 65.0718 59.3188 -62.4124 -179.0797 179.5701 -61.658 60.8785 57.7582 176.5301 -60.9334 -58.4282 60.3437 -177.1198 -178.2109 -60.1249 63.4333 -57.0261 61.0599 -175.3819 60.4739 178.5599 -57.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1275 NPrTT= 5791 LenC2= 1271 LenP2D= 4761. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 4.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00484 0.00493 0.03796 0.03801 0.04065 0.04932 0.04998 0.05435 0.05640 0.05644 0.07977 0.08086 0.11922 0.11929 0.14489 0.16000 0.16000 0.16002 0.16160 0.18472 0.21858 0.22172 0.22243 0.24183 0.29456 0.30323 0.30861 0.33947 0.33979 0.34003 0.34167 0.34404 0.34417 0.34427 0.35042 RFO step: Lambda=-1.93734576D-06. 1 2 3 0.00334959 0.00000824 0.00000000 0.00000662 0.00000312 0.00000312 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 3.84056 3.84072 2.94027 2.89455 2.09089 2.09079 2.89447 2.09080 2.09098 2.08129 2.08128 2.08130 2.08125 1.92571 1.92244 1.92158 1.91155 1.91152 1.87022 1.92624 1.92158 1.92227 1.91148 1.91116 1.87026 1.93784 1.82835 1.82843 1.96704 1.96718 1.92506 1.93835 1.82804 1.82747 1.96715 1.96729 1.92551 -3.13347 1.03750 -1.02121 -1.02096 -3.13317 1.09131 1.03780 -1.07442 -3.13312 -3.14025 -1.09521 1.09770 1.02393 3.06898 -1.02130 -1.02235 1.02269 -3.06759 -3.13422 -1.08916 1.10453 -1.01599 1.02906 -3.06043 1.03009 3.07515 -1.01434 0.00036 0.00037 0.00026 -0.00014 -0.00012 -0.00011 -0.00014 -0.00011 -0.00014 -0.00015 -0.00015 -0.00016 -0.00016 0.00025 -0.00015 -0.00013 -0.00001 -0.00002 0.00005 0.00016 -0.00011 -0.00013 0.00001 0.00002 0.00003 0.00003 -0.00005 -0.00006 0.00003 0.00003 0.00000 -0.00009 0.00001 0.00003 0.00005 0.00002 -0.00003 -0.00001 -0.00006 0.00004 0.00004 -0.00001 0.00009 -0.00006 -0.00011 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00006 -0.00003 0.00002 0.00000 0.00003 0.00201 0.00153 0.00048 -0.00084 -0.00055 -0.00052 -0.00102 -0.00039 -0.00042 -0.00049 -0.00049 -0.00046 -0.00044 -0.00058 -0.00010 -0.00001 -0.00008 -0.00010 0.00090 -0.00010 -0.00019 -0.00018 -0.00010 -0.00006 0.00065 -0.00050 -0.00133 -0.00136 0.00071 0.00073 0.00146 -0.00072 -0.00119 -0.00112 0.00072 0.00080 0.00123 -0.00155 -0.00123 -0.00180 -0.00208 -0.00176 -0.00234 -0.00104 -0.00072 -0.00129 0.00047 -0.00108 0.00204 0.00101 -0.00054 0.00258 0.00002 -0.00153 0.00159 -0.00164 -0.00315 -0.00026 -0.00201 -0.00352 -0.00063 -0.00132 -0.00283 0.00006 0.00133 0.00165 0.00075 0.00011 0.00003 0.00006 0.00023 -0.00002 -0.00011 -0.00009 -0.00010 -0.00012 -0.00012 0.00128 -0.00131 -0.00099 0.00068 0.00074 -0.00043 0.00069 -0.00092 -0.00119 0.00082 0.00094 -0.00035 0.00003 -0.00014 -0.00023 0.00030 0.00025 -0.00028 -0.00025 0.00012 0.00036 0.00026 0.00008 -0.00057 -0.00261 -0.00348 -0.00177 -0.00179 -0.00266 -0.00094 -0.00372 -0.00459 -0.00288 -0.00034 -0.00030 -0.00023 0.00003 0.00007 0.00014 -0.00028 -0.00023 -0.00017 -0.00263 -0.00248 -0.00298 -0.00280 -0.00265 -0.00315 -0.00220 -0.00205 -0.00255 0.00335 0.00319 0.00123 -0.00073 -0.00052 -0.00046 -0.00079 -0.00041 -0.00052 -0.00058 -0.00059 -0.00058 -0.00056 0.00070 -0.00141 -0.00101 0.00060 0.00064 0.00047 0.00059 -0.00111 -0.00137 0.00072 0.00088 0.00030 -0.00046 -0.00146 -0.00159 0.00100 0.00098 0.00117 -0.00096 -0.00107 -0.00076 0.00097 0.00087 0.00065 -0.00416 -0.00471 -0.00357 -0.00387 -0.00442 -0.00328 -0.00476 -0.00531 -0.00417 0.00013 -0.00138 0.00182 0.00103 -0.00048 0.00272 -0.00026 -0.00177 0.00143 -0.00427 -0.00563 -0.00324 -0.00481 -0.00617 -0.00378 -0.00352 -0.00488 -0.00248 3.84391 3.84390 2.94150 2.89381 2.09038 2.09033 2.89368 2.09039 2.09046 2.08071 2.08069 2.08072 2.08069 1.92641 1.92103 1.92057 1.91215 1.91216 1.87069 1.92683 1.92047 1.92090 1.91220 1.91204 1.87056 1.93738 1.82689 1.82684 1.96804 1.96816 1.92623 1.93739 1.82697 1.82671 1.96812 1.96816 1.92617 -3.13763 1.03278 -1.02478 -1.02483 -3.13760 1.08803 1.03304 -1.07973 -3.13729 -3.14013 -1.09659 1.09951 1.02497 3.06850 -1.01858 -1.02261 1.02092 -3.06615 -3.13849 -1.09480 1.10129 -1.02080 1.02289 -3.06420 1.02658 3.07027 -1.01682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000109 0.008949 0.003350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.325090e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 4 5 5 6 6 5 6 4 5 7 8 6 9 10 11 12 13 14 2.0323 2.0324 1.5559 1.5317 1.1065 1.1064 1.5317 1.1064 1.1065 1.1014 1.1014 1.1014 1.1013 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 3 3 11 2 2 2 4 4 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 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 4 13 14 13 14 14 110.3348 110.1477 110.0982 109.5237 109.5219 107.1559 110.3653 110.0987 110.1377 109.5196 109.5016 107.1582 111.0303 104.7569 104.7614 112.7032 112.7112 110.2979 111.0595 104.7389 104.7064 112.7094 112.7174 110.3237 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 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 6 9 10 6 9 10 6 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 -179.5349 59.4442 -58.5108 -58.4965 -179.5175 62.5275 59.4614 -61.5595 -179.5146 -179.9233 -62.7509 62.8934 58.667 175.8395 -58.5162 -58.5765 58.596 -175.7597 -179.5776 -62.4045 63.285 -58.2121 58.961 -175.3495 59.02 176.1931 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 7.103896 0.000000 2.872359 4.251711 0.000000 4.287853 2.846917 1.532279 0.000000 1.946430 5.389909 1.520676 2.546711 0.000000 5.377186 1.946883 2.513968 1.520063 3.882817 0.000000 3.012373 4.548571 1.097634 2.157405 2.150615 2.718812 0.000000 3.020733 4.540616 1.097598 2.158249 2.152411 2.742088 1.757162 0.000000 4.601368 2.984906 2.159427 1.097191 2.788281 2.160542 3.062233 2.498137 0.000000 4.586921 3.013880 2.162183 1.097083 2.769300 2.157658 2.518176 3.064831 1.761418 0.000000 2.487932 5.539109 2.175569 2.833559 1.093474 4.238513 3.072553 2.511638 2.631658 3.149612 0.000000 2.487069 5.538973 2.175725 2.827645 1.093601 4.218985 2.513394 3.074184 3.173259 2.604724 1.782935 0.000000 5.504022 2.488915 2.786211 2.179808 4.215503 1.093453 3.078626 2.562060 2.531731 3.081164 4.467132 4.783701 0.000000 5.519571 2.491796 2.812790 2.179933 4.218334 1.093327 2.567635 3.154525 3.082320 2.508735 4.803316 4.431172 1.786410 0.000000 14.6504921 0.2406130 0.2381412 -0.77149 -0.72019 -0.65054 -0.57683 -0.55164 -0.46196 -0.42153 -0.41045 -0.40478 -0.35810 -0.35672 -0.34182 -0.31670 -0.31175 -0.25013 -0.24575 -0.24500 -0.24269 -0.04455 -0.03618 0.02918 0.02984 0.03974 0.04208 0.04468 0.06305 0.08795 0.11161 0.13594 0.14957 0.15364 0.15638 0.16799 0.17523 0.19021 0.19572 0.22215 0.23181 0.27791 0.27887 0.28654 0.31143 0.32808 0.34945 0.36554 0.38838 0.39643 0.42482 0.44788 0.45595 0.45680 0.46335 0.47289 0.48675 0.54724 0.76175 0.86725 0.95139 0.95673 0.99906 1.00702 1.10107 1.10220 1.11147 1.11669 1.17246 1.38001 6.23518 7.16892 22.45816 22.54469 22.60674 22.65507 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 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 -9.95468 -9.95408 -9.91908 -9.91843 -0.78755 -0.77149 -0.72019 -0.65054 -0.57683 -0.55164 -0.46196 -0.42153 -0.41045 -0.40478 -0.35810 -0.35672 -0.34182 -0.31670 -0.31175 -0.25013 -0.24575 -0.24500 -0.24269 -0.04455 -0.03618 0.02918 0.02984 0.03974 0.04208 0.04468 0.06305 0.08795 0.11161 0.13594 0.14957 0.15364 0.15638 0.16799 0.17523 0.19021 0.19572 0.22215 0.23181 0.27791 0.27887 0.28654 0.31143 0.32808 0.34945 0.36554 0.38838 0.39643 0.42482 0.44788 0.45595 0.45680 0.46335 0.47289 0.48675 0.54724 0.76175 0.86725 0.95139 0.95673 0.99906 1.00702 1.10107 1.10220 1.11147 1.11669 1.17246 1.38001 6.23518 7.16892 22.45816 22.54469 22.60674 22.65507 -0.00019 0.00000 -0.00027 -0.00016 0.23480 0.33860 0.30458 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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 78 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21170 0.76986 1.04194 1.26057 1.36555 0.25688 0.46016 0.54901 0.02762 0.02220 0.02573 1.21171 0.76975 1.04137 1.26251 1.36476 0.25510 0.46255 0.54922 0.02753 0.02244 0.02575 1.17426 0.81423 0.72776 0.59261 0.84565 0.89092 0.94308 0.02340 0.12787 0.16991 1.17426 0.81423 0.72806 0.59383 0.84545 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3.888495 0.000000 3.090283 4.682124 1.106454 2.197975 2.168690 2.771879 0.000000 3.089374 4.680620 1.106400 2.197300 2.168626 2.778852 1.780607 0.000000 4.682028 3.086558 2.197310 1.106405 2.778162 2.168564 3.112339 2.548767 0.000000 4.679169 3.094015 2.197883 1.106501 2.771295 2.168405 2.556482 3.112282 1.780675 0.000000 2.546317 5.640670 2.204868 2.835665 1.101374 4.249747 3.105860 2.535419 2.628317 3.173351 0.000000 2.546378 5.642810 2.204958 2.836934 1.101364 4.245683 2.535091 3.105819 3.186279 2.622408 1.807655 0.000000 5.639613 2.546123 2.833497 2.204908 4.248256 1.101375 3.169725 2.626149 2.537716 3.105862 4.491862 4.835175 0.000000 5.645005 2.545625 2.840746 2.204987 4.248180 1.101349 2.627002 3.191939 3.105620 2.532344 4.838671 4.480987 1.807927 0.000000 14.4112013 0.2286194 0.2263578 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1275 NPrTT= 5791 LenC2= 1271 LenP2D= 4740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 4.61D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -183.622064156215 -183.645488745501 -0.023424589286 -183.752117602782 -0.106628857281 -183.752385367294 -0.000267764512 -183.752674263009 -0.000288895714 -183.752687744718 -0.000013481709 -183.752687766567 -0.000000021849 -183.752687790021 -0.000000023454 -183.752687790853 -0.000000000832 -183.752687790903 -0.000000000050 -183.752687790904 -0.000000000001 -183.752687791 11 1.653557009908e+02 -8.020084561148e+02 2.595772255268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684533. IVT= 37922 IEndB= 37922 NGot= 4160749568 MDV= 4155963826 LenX= 4155963826 LenY= 4155957301 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.49008625e-03 -1.12651117e-02 1.46002766e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 6 6 6 6 1 1 1 1 1 1 1 1 -0.022735768 0.011537366 -0.000255797 0.024882970 -0.010090905 -0.000115185 -0.000657676 0.007491088 0.000370483 -0.005082343 -0.004177289 -0.000132226 0.017404748 -0.010581389 0.000132245 -0.014223371 0.005712995 -0.000281505 -0.001816490 0.004018425 0.005085144 -0.001725332 0.003626238 -0.005215673 0.002577528 -0.003532998 -0.004875441 0.002210140 -0.003714673 0.005059590 -0.000106688 -0.003615760 -0.004357766 -0.000000856 -0.003347794 0.004445454 -0.000450815 0.003432658 -0.004223792 -0.000276047 0.003242037 0.004364469 0.024882970 0.007589669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -183.757813819858 -183.757873035582 -0.000059215725 -183.757872390611 0.000000644972 -183.757874089928 -0.000001699317 -183.757874156568 -0.000000066641 -183.757874163822 -0.000000007254 -183.757874164267 -0.000000000445 -183.757874164271 -0.000000000004 -183.757874164274 -0.000000000003 -183.757874164 9 1.650502480342e+02 -7.952142181205e+02 2.563634288762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684533. IVT= 37922 IEndB= 37922 NGot= 4160749568 MDV= 4155963826 LenX= 4155963826 LenY= 4155957301 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= 3081 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 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 -9.963566 -9.963555 -9.928014 -9.927944 -0.776556 -0.756382 -0.716287 -0.654765 -0.578227 -0.552758 -0.460598 -0.420203 -0.405204 -0.403217 -0.357167 -0.349171 -0.343079 -0.317260 -0.313462 -0.249626 -0.245904 -0.245404 -0.244049 -0.066697 -0.054423 0.029077 0.031166 0.034767 0.040322 0.044895 0.058560 0.082786 0.108404 0.128722 0.142030 0.146497 0.152224 0.161787 0.168322 0.181303 0.190425 0.218020 0.230190 0.275935 0.276233 0.282846 0.309230 0.325518 0.350372 0.384803 0.385379 0.390602 0.414837 0.438341 0.453537 0.459078 0.462715 0.471104 0.476629 0.559775 0.742104 0.857888 0.944612 0.950314 0.991277 1.006302 1.083626 1.093441 1.100994 1.108515 1.151632 1.356167 6.023443 6.843891 22.446900 22.532231 22.593472 22.634308 15.958448 15.959177 15.958797 15.956933 1.074667 0.776095 0.874549 1.193211 1.347978 1.214382 0.848819 0.943676 1.024043 1.095881 1.043683 0.958939 1.223529 1.051629 1.072318 0.724917 0.716044 0.724558 0.782851 1.342370 1.267181 0.366999 0.292885 0.582024 0.301279 0.232946 0.376415 0.939912 0.654976 0.998778 1.090512 1.108983 1.008013 1.048965 1.063061 1.282317 1.198758 1.695402 1.238260 1.056346 1.045890 1.477512 1.284754 1.340924 1.809919 1.338851 1.092604 1.216769 2.493528 2.265816 1.532508 1.017917 1.034152 1.350047 1.370142 1.288142 2.267843 3.081348 3.052717 3.106836 3.088557 2.429611 2.462362 2.605531 2.629866 2.681852 2.543470 2.699605 2.955076 3.171302 57.401614 57.401421 57.390110 57.371620 1.650502480342D+02 PT263.900S 2017-04-16T02:19:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H 0.008779 0.007310 -0.309698 -0.317944 -0.726991 -0.722015 0.228018 0.229878 0.232322 0.230789 0.284171 0.284080 0.285479 0.285823 0.00000 -0.75638 -0.71629 -0.65477 -0.57823 -0.55276 -0.46060 -0.42020 -0.40520 -0.40322 -0.35717 -0.34917 -0.34308 -0.31726 -0.31346 -0.24963 -0.24590 -0.24540 -0.24405 -0.06670 -0.05442 0.02908 0.03117 0.03477 0.04032 0.04490 0.05856 0.08279 0.10840 0.12872 0.14203 0.14650 0.15222 0.16179 0.16832 0.18130 0.19043 0.21802 0.23019 0.27593 0.27623 0.28285 0.30923 0.32552 0.35037 0.38480 0.38538 0.39060 0.41484 0.43834 0.45354 0.45908 0.46271 0.47110 0.47663 0.55977 0.74210 0.85789 0.94461 0.95031 0.99128 1.00630 1.08363 1.09344 1.10099 1.10852 1.15163 1.35617 6.02344 6.84389 22.44690 22.53223 22.59347 22.63431 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 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 -9.96357 -9.96355 -9.92801 -9.92794 -0.77656 -0.75638 -0.71629 -0.65477 -0.57823 -0.55276 -0.46060 -0.42020 -0.40520 -0.40322 -0.35717 -0.34917 -0.34308 -0.31726 -0.31346 -0.24963 -0.24590 -0.24540 -0.24405 -0.06670 -0.05442 0.02908 0.03117 0.03477 0.04032 0.04490 0.05856 0.08279 0.10840 0.12872 0.14203 0.14650 0.15222 0.16179 0.16832 0.18130 0.19043 0.21802 0.23019 0.27593 0.27623 0.28285 0.30923 0.32552 0.35037 0.38480 0.38538 0.39060 0.41484 0.43834 0.45354 0.45908 0.46271 0.47110 0.47663 0.55977 0.74210 0.85789 0.94461 0.95031 0.99128 1.00630 1.08363 1.09344 1.10099 1.10852 1.15163 1.35617 6.02344 6.84389 22.44690 22.53223 22.59347 22.63431 0.00010 -0.00016 -0.00030 -0.00006 0.21565 -0.33399 0.33812 -0.26846 -0.16179 -0.04100 0.00037 0.00050 -0.07442 -0.05928 0.00044 -0.07255 0.02611 -0.00041 0.03644 -0.00160 -0.00002 0.00001 -0.00238 0.12502 0.12423 0.02176 0.00021 0.03178 -0.00287 0.00019 -0.00579 0.07933 0.00378 0.01087 -0.00012 0.00027 0.02798 -0.00151 -0.00136 0.03237 0.02478 0.00057 0.04042 0.00013 -0.00041 -0.03688 0.05609 0.00047 -0.03244 -0.12190 0.07325 -0.12449 -0.03365 -0.01914 0.00461 -0.00008 -0.00018 0.03154 -0.01516 0.01501 -0.11405 -0.03281 -0.01985 0.03350 -0.00007 -0.00049 -0.00305 -0.00055 0.00073 -0.00025 -0.04777 -0.06783 -1.51704 -1.59550 0.03116 -0.01642 0.01213 0.00455 0.00120 0.00156 0.00073 0.00045 0.11607 -0.20166 0.22092 -0.19765 -0.14391 -0.03745 0.00048 0.00064 -0.08972 -0.07428 0.00064 -0.09470 0.02533 -0.00089 0.06541 0.00598 -0.00016 0.00008 -0.01704 0.31798 0.33224 0.07480 0.00123 0.16993 -0.02113 0.00105 -0.08211 0.20149 -0.00932 0.07276 0.07879 0.00277 0.07136 -0.01033 -0.00432 0.34949 -0.06518 0.00785 -0.04802 0.00172 0.00007 -0.16541 0.17073 0.00229 -0.38003 -0.58291 0.34895 -0.70998 0.16368 0.00738 0.15211 0.00039 -0.00180 0.09040 -0.17006 0.55296 -0.28960 -0.19903 -0.27195 0.14902 -0.06106 -0.00252 -0.08833 -0.00282 0.00373 -0.00330 -0.16450 -0.13058 2.33453 2.61856 -0.10525 0.00010 0.01988 -0.03423 0.00053 0.00027 -0.00019 0.00016 0.04744 -0.05973 0.02787 0.02459 0.05631 0.01325 -0.00049 -0.00018 0.18661 0.09604 -0.00320 0.33454 -0.06168 0.00308 -0.26641 0.19995 -0.00171 -0.00031 -0.27116 0.32407 0.27537 0.00640 0.00159 0.16200 0.02392 0.00046 -0.20028 -0.02402 -0.09811 -0.07953 0.00214 0.00006 0.02966 0.00148 0.00229 -0.05980 -0.01713 -0.00040 -0.09987 -0.00134 0.00054 0.11243 0.06746 0.00221 0.02607 0.30253 -0.18033 0.58459 0.19117 -0.26531 0.10397 -0.00049 -0.00402 0.04058 -0.75594 0.56113 -0.21891 -0.22494 -0.21250 0.14470 0.04469 0.00241 0.08668 -0.00048 -0.00226 0.00405 -0.18319 -0.18344 -0.06912 -0.07809 -0.00820 -0.01695 0.02118 -0.01411 -0.00015 -0.00012 -0.00001 -0.00002 -0.02161 0.02977 -0.01901 -0.00729 -0.04404 -0.03565 0.00099 0.00031 -0.01588 -0.11439 0.00027 -0.10912 0.12948 -0.00270 0.20865 0.45361 0.00619 0.00760 -0.40827 -0.15471 -0.17061 -0.11641 -0.00068 -0.04575 0.13464 0.00057 0.02315 0.09307 0.00810 0.06552 0.02404 0.00028 -0.05876 0.00389 -0.00320 -0.07294 0.06852 -0.00277 0.03976 -0.00010 0.00097 0.00670 0.02890 -0.00120 0.21296 -0.26374 0.16013 -0.16587 -0.01528 -0.41557 -0.72218 -0.01451 -0.00410 -0.76922 -0.21855 0.21903 0.13692 0.06135 0.06548 -0.05486 -0.00847 -0.00089 -0.01408 0.00057 0.00071 -0.00089 0.04014 0.02151 0.02715 0.01653 0.00577 0.00513 -0.00539 0.00255 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00053 0.00032 0.00015 0.00074 0.00049 0.04803 -0.08430 0.00142 0.00030 0.10041 0.00350 -0.00041 -0.04901 -0.00381 -0.00621 0.50125 0.48244 0.00490 0.00280 0.00297 0.00114 -0.11503 0.00151 0.00009 0.13696 -0.00018 -0.00119 -0.00064 -0.00162 -0.00097 0.07639 0.00237 0.06865 -0.09923 0.00225 -0.00427 -0.08156 -0.00116 0.01860 0.11402 -0.00065 0.00117 -0.08742 -0.00230 0.03019 0.04230 0.00305 0.00134 0.00994 0.00759 -0.87389 -0.88767 0.00258 0.00764 -0.00251 -0.00204 -0.00143 -0.00151 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-0.02278 0.04319 0.05053 -0.03921 -0.02861 0.08745 0.07620 -0.03501 0.07277 0.07076 -0.04080 0.10311 -0.10338 -0.02680 -0.02011 0.03731 0.23087 0.20570 -0.27756 0.13200 0.16141 -0.14188 0.41214 -0.47521 -0.58683 0.05729 0.64858 -1.12812 -0.82730 -1.15641 0.26712 -0.96298 0.42217 0.45461 -1.17616 -0.39694 -0.06037 -0.25085 -0.61719 -0.37767 1.06590 1.15658 0.09986 -0.08637 -0.43120 -0.05155 0.22345 -0.00728 -0.20671 -0.02070 -0.62813 -0.24636 0.86177 -1.35525 -0.88207 -0.36849 1.20424 0.70057 -0.84058 -0.31574 -1.83143 0.40788 -0.36401 -0.21071 0.02573 -0.09049 0.11578 0.08747 0.01268 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 78 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21365 0.76856 1.02470 1.26618 1.36106 0.27050 0.48462 0.56162 0.02654 0.02377 0.02787 1.21365 0.76854 1.02461 1.26623 1.36108 0.27046 0.48468 0.56167 0.02655 0.02377 0.02788 1.17430 0.81425 0.72737 0.60985 0.83284 0.88499 0.94139 0.02669 0.12080 0.17785 1.17430 0.81425 0.72736 0.60985 0.83287 0.88500 0.94137 0.02655 0.12090 0.17766 1.17448 0.81415 0.72881 0.81422 0.73000 0.87622 0.97039 0.10070 0.16498 0.30744 1.17448 0.81415 0.72882 0.81422 0.73006 0.87610 0.97042 0.10073 0.16505 0.30757 0.51070 0.25952 0.51073 0.25913 0.51070 0.25913 0.51072 0.25967 0.51055 0.20899 0.51055 0.20898 0.51055 0.20903 0.51055 0.20886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H -0.029079 -0.029126 -0.310334 -0.310109 -0.681382 -0.681599 0.229772 0.230141 0.230163 0.229611 0.280462 0.280470 0.280418 0.280590 0.00000 -2.57481959e-04 2.47119258e-04 5.53488621e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 0.0006 0.0141 0.0141 -76.5456 -54.8329 -55.9728 2.8482 -0.0549 0.0021 -14.0952 7.6175 6.4777 2.8482 -0.0549 0.0021 -0.0159 0.6315 -0.2353 -0.0272 0.3066 -0.1513 -0.0009 0.2174 -0.1086 0.0635 -2986.4540 -166.2800 -99.9787 -4.7596 -2.9536 49.7360 0.4489 -3.1433 0.2235 -489.8854 -501.9067 -38.8600 -0.1185 -0.9556 20.2892 0 -183.7578742 4.129E-9 2.239E-4 -10.479435,5.6634452,4.8159898,2.1175855,-0.0408421,0.0015347 C01 [X(C4H8Br2)] -0.0002575 0.0002471 0.0055349 @ -0.000327281 0.000156295 0.000000261 0.000315874 -0.000209014 0.000004316 -0.000661303 -0.000119323 0.000005659 0.000735867 0.000066822 0.000040951 0.000509730 -0.000226348 -0.000011990 -0.000465965 0.000271419 -0.000003648 0.000122924 -0.000095701 -0.000067821 0.000113955 -0.000050586 0.000086629 -0.000137513 0.000062692 0.000077083 -0.000121161 0.000074818 -0.000107982 -0.000060453 0.000118505 0.000108456 -0.000067562 0.000122423 -0.000109170 0.000049039 -0.000104462 0.000123882 -0.000006151 -0.000067541 -0.000146628 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000008056 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.85079999999994 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15859.inp" -scrdir="/scratch/" chk=000008056-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 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| 0.000755 0.000238 0.016293 0.007633 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.780296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 190.0426732614 78 166 78 23 23 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 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 7.296139 0.000000 2.951415 4.372374 0.000000 4.371728 2.951958 1.555926 0.000000 2.032338 5.481507 1.531728 2.534460 0.000000 5.481447 2.032420 2.534895 1.531686 3.888495 0.000000 3.090283 4.682123 1.106454 2.197975 2.168690 2.771879 0.000000 3.089374 4.680621 1.106400 2.197300 2.168626 2.778852 1.780607 0.000000 4.682028 3.086558 2.197310 1.106404 2.778161 2.168563 3.112339 2.548766 0.000000 4.679169 3.094015 2.197883 1.106501 2.771295 2.168404 2.556482 3.112282 1.780674 0.000000 2.546317 5.640670 2.204868 2.835666 1.101374 4.249746 3.105861 2.535419 2.628316 3.173350 0.000000 2.546377 5.642810 2.204959 2.836935 1.101364 4.245683 2.535091 3.105819 3.186279 2.622408 1.807655 0.000000 5.639613 2.546123 2.833497 2.204907 4.248256 1.101374 3.169725 2.626149 2.537716 3.105862 4.491862 4.835174 0.000000 5.645005 2.545625 2.840746 2.204987 4.248181 1.101349 2.627003 3.191940 3.105620 2.532344 4.838671 4.480987 1.807927 0.000000 C4H8Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/rA:14BrBrCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 14.4112048 0.2286194 0.2263578 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= 1275 NPrTT= 5791 LenC2= 1271 LenP2D= 4740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 4.61D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -183.642458195373 -183.657395222602 -0.014937027229 -183.756923401476 -0.099528178874 -183.757214807083 -0.000291405607 -183.757831621011 -0.000616813928 -183.757845503766 -0.000013882755 -183.757845709114 -0.000000205348 -183.757845721514 -0.000000012399 -183.757845721715 -0.000000000201 -183.757845721728 -0.000000000014 -183.757845721728 0.000000000000 -183.757845722 11 1.650502950232e+02 -7.952142673945e+02 2.563634533882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684661. IVT= 38050 IEndB= 38050 NGot= 4160749568 MDV= 4155963698 LenX= 4155963698 LenY= 4155957173 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= 3081 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= 4160749346 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5656380. 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= 3081 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. 44 vectors produced by pass 0 Test12= 2.81D-15 2.22D-09 XBig12= 1.51D+02 7.80D+00. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.81D-15 2.22D-09 XBig12= 2.32D+01 1.42D+00. 42 vectors produced by pass 2 Test12= 2.81D-15 2.22D-09 XBig12= 1.81D-01 1.12D-01. 42 vectors produced by pass 3 Test12= 2.81D-15 2.22D-09 XBig12= 3.16D-05 1.28D-03. 18 vectors produced by pass 4 Test12= 2.81D-15 2.22D-09 XBig12= 5.37D-09 2.06D-05. 2 vectors produced by pass 5 Test12= 2.81D-15 2.22D-09 XBig12= 2.94D-13 1.22D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.398 -14.075 53.232 -0.027 0.005 42.965 181.159 -35.362 84.635 -0.045 0.014 67.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT161.800S 2017-04-16T02:20:19.000+02:00 -9.96356 -9.96355 -9.92801 -9.92794 -0.77656 -0.75638 -0.71629 -0.65476 -0.57823 -0.55276 -0.46060 -0.42020 -0.40520 -0.40322 -0.35717 -0.34917 -0.34308 -0.31726 -0.31346 -0.24963 -0.24590 -0.24540 -0.24405 -0.06670 -0.05442 0.02909 0.03117 0.03477 0.04034 0.04490 0.05856 0.08278 0.10840 0.12872 0.14203 0.14650 0.15222 0.16179 0.16832 0.18131 0.19043 0.21802 0.23019 0.27593 0.27623 0.28284 0.30923 0.32552 0.35037 0.38481 0.38538 0.39061 0.41484 0.43835 0.45356 0.45908 0.46272 0.47113 0.47662 0.55978 0.74211 0.85789 0.94462 0.95033 0.99128 1.00630 1.08363 1.09344 1.10099 1.10851 1.15163 1.35617 6.02344 6.84389 22.44690 22.53223 22.59348 22.63431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H -0.029083 -0.029129 -0.310302 -0.310078 -0.681375 -0.681592 0.229762 0.230132 0.230153 0.229602 0.280454 0.280463 0.280412 0.280582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br C C C C -0.029083 -0.029129 0.149591 0.149676 -0.120457 -0.120599 0.00000 -2.57832873e-04 1.97774807e-04 5.53845631e-03 1.25397630e+02 -1.40745769e+01 5.32321812e+01 -2.66095061e-02 5.14753955e-03 4.29652224e+01 -26.7914 -5.3703 -3.8415 -0.0001 -0.0001 0.0001 42.6675 80.0304 83.9799 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 42.6660 80.0289 83.9790 132.4855 136.8955 297.4317 333.1096 608.2668 631.0424 746.1472 764.9716 864.0622 1006.3033 1008.5491 1033.9304 1071.8909 1076.2847 1208.6798 1224.0082 1242.8227 1280.5551 1288.8249 1304.0308 1338.5962 1449.5675 1450.6767 1470.0335 1482.0606 2993.7358 3001.6728 3043.5613 3048.6220 3049.2763 3067.1407 3132.6687 3134.7958 5.1384 5.6381 1.9490 2.4148 31.0370 4.0109 4.9670 4.8445 5.5267 1.0648 1.1427 1.2637 4.3729 1.2248 4.5983 1.0204 3.2580 1.1403 1.4323 1.1782 1.1912 1.0564 1.2658 1.4080 1.0970 1.1006 1.0741 1.0980 1.0597 1.0587 1.1028 1.0567 1.0560 1.1048 1.1118 1.1108 0.0055 0.0213 0.0081 0.0250 0.3427 0.2091 0.3247 1.0560 1.2967 0.3493 0.3940 0.5559 2.6090 0.7340 2.8962 0.6908 2.2236 0.9815 1.2643 1.0722 1.1508 1.0339 1.2682 1.4864 1.3581 1.3646 1.3676 1.4210 5.5959 5.6204 6.0187 5.7863 5.7848 6.1234 6.4283 6.4313 3.8841 3.6845 0.5436 0.0006 0.0000 0.0001 20.2192 49.9158 0.0001 16.2098 0.0005 4.3364 0.0005 0.0027 31.7484 3.0383 0.0097 22.3033 0.0047 0.0013 2.8647 0.0116 95.2153 0.0002 5.3628 0.0074 0.0001 15.6112 0.0087 26.5706 0.0021 0.0058 42.2127 27.7614 0.0322 30.7180 35 35 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 -0.24 0.02 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