Gaussian 09 GINC-KIMIK2031 CBGUSER 000222555 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 367.6587999999999 0 1 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28313.inp" -scrdir="/scratch/" chk=000222555.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 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 4 5 5 5 6 6 7 7 8 8 5 6 7 8 6 7 8 9 10 11 12 13 14 2.011 1.9521 1.9617 1.9521 1.5304 1.5203 1.5304 1.1104 1.1082 1.1103 1.1103 1.1104 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 2 5 5 9 3 3 3 5 5 11 4 4 4 5 5 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 5 9 10 9 10 10 5 11 12 11 12 12 5 13 14 13 14 14 107.8867 105.5814 107.8933 113.671 107.8318 113.6773 113.82 106.0211 106.3084 111.0914 111.6936 107.5037 111.3014 106.6836 106.6866 112.6605 112.6662 106.4272 113.8219 106.0172 106.3051 111.0957 111.6964 107.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 64.9654 -175.4555 -55.4309 -51.7561 67.823 -172.1523 -178.7417 -59.1626 60.862 -179.9899 -60.2079 60.2203 -61.9306 57.8514 178.2796 61.9393 -178.2787 -57.8505 -64.9584 175.4631 55.4368 178.753 59.1745 -60.8517 51.771 -67.8074 172.1663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1596 NPrTT= 6912 LenC2= 1595 LenP2D= 5879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 6.09D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00497 0.00654 0.03482 0.04390 0.05243 0.05438 0.05705 0.05753 0.05960 0.06683 0.07870 0.12227 0.14223 0.15464 0.15924 0.15991 0.16000 0.16000 0.16001 0.16071 0.17059 0.17807 0.19396 0.22297 0.22347 0.24317 0.29385 0.29580 0.30920 0.32480 0.32562 0.32568 0.32571 0.32788 0.32795 RFO step: Lambda=-1.81336707D-07. 1 2 0.00058625 0.00000027 0.00000031 0.00000017 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 3.89677 3.80560 3.85394 3.80572 2.91817 2.89419 2.91817 2.08355 2.07815 2.07504 2.07506 2.08348 2.07819 1.88392 1.81001 1.88470 2.01059 1.85786 2.00995 2.00398 1.82151 1.83765 1.91794 1.93971 1.93896 1.93643 1.83197 1.83177 1.94950 1.94950 1.95765 2.00403 1.82125 1.83782 1.91756 1.94000 1.93910 1.13092 -3.10573 -0.95231 -0.88170 1.16484 -2.96492 -3.13256 -1.08602 1.06740 -3.13907 -1.10161 1.10689 -1.08446 0.95301 -3.12168 1.08889 3.12635 -0.94833 -1.12627 3.11094 0.95742 3.13773 1.09175 -1.06177 0.88650 -1.15948 2.97018 0.00006 0.00001 0.00008 0.00001 -0.00004 -0.00011 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00008 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00048 -0.00001 0.00062 -0.00001 0.00006 -0.00028 0.00004 0.00003 0.00009 0.00003 0.00004 0.00003 0.00009 -0.00009 0.00008 -0.00003 0.00003 0.00005 -0.00005 0.00027 -0.00003 -0.00001 0.00019 0.00003 -0.00050 0.00012 -0.00012 -0.00012 0.00026 0.00024 -0.00042 0.00027 -0.00005 0.00002 0.00015 0.00007 -0.00050 0.00018 0.00045 -0.00003 0.00012 0.00039 -0.00008 0.00012 0.00039 -0.00008 0.00001 0.00010 -0.00007 -0.00004 0.00005 -0.00011 0.00002 0.00011 -0.00006 -0.00041 -0.00062 -0.00014 -0.00032 -0.00053 -0.00004 -0.00036 -0.00057 -0.00009 0.00006 -0.00005 0.00013 -0.00005 -0.00030 -0.00033 -0.00026 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00013 -0.00014 -0.00032 0.00000 0.00027 0.00025 -0.00008 0.00027 0.00048 -0.00029 -0.00006 -0.00031 -0.00008 -0.00019 -0.00010 0.00028 0.00033 -0.00030 -0.00004 0.00042 0.00028 -0.00018 -0.00013 -0.00033 0.00092 0.00101 0.00038 0.00118 0.00127 0.00064 0.00062 0.00071 0.00008 0.00022 0.00011 0.00018 -0.00004 -0.00014 -0.00007 0.00056 0.00046 0.00053 0.00067 0.00028 0.00091 0.00084 0.00045 0.00108 0.00043 0.00003 0.00067 0.00054 -0.00006 0.00076 -0.00006 -0.00024 -0.00061 -0.00022 0.00005 0.00009 0.00004 0.00003 0.00005 0.00008 -0.00022 -0.00006 -0.00035 0.00003 0.00031 0.00021 0.00020 0.00024 0.00047 -0.00009 -0.00002 -0.00080 0.00004 -0.00030 -0.00022 0.00054 0.00057 -0.00072 0.00023 0.00037 0.00031 -0.00003 -0.00006 -0.00083 0.00109 0.00146 0.00035 0.00131 0.00167 0.00056 0.00074 0.00111 0.00000 0.00023 0.00021 0.00012 -0.00007 -0.00009 -0.00018 0.00058 0.00057 0.00047 0.00025 -0.00035 0.00077 0.00052 -0.00008 0.00104 0.00006 -0.00054 0.00058 3.89731 3.80554 3.85469 3.80566 2.91793 2.89358 2.91795 2.08359 2.07823 2.07508 2.07509 2.08353 2.07827 1.88370 1.80995 1.88435 2.01062 1.85818 2.01015 2.00417 1.82174 1.83813 1.91785 1.93969 1.93816 1.93647 1.83166 1.83155 1.95004 1.95007 1.95693 2.00425 1.82163 1.83812 1.91753 1.93994 1.93827 1.13201 -3.10427 -0.95195 -0.88039 1.16651 -2.96436 -3.13182 -1.08491 1.06741 -3.13885 -1.10139 1.10701 -1.08453 0.95292 -3.12186 1.08947 3.12692 -0.94786 -1.12602 3.11059 0.95819 3.13825 1.09167 -1.06073 0.88656 -1.16002 2.97076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000030 0.002459 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.105608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 6 7 7 8 8 5 6 7 8 6 7 8 9 10 11 12 13 14 2.0621 2.0138 2.0394 2.0139 1.5442 1.5315 1.5442 1.1026 1.0997 1.0981 1.0981 1.1025 1.0997 -DE/DX = 0.0001|-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|-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 6 6 7 2 2 2 5 5 9 3 3 3 5 5 11 4 4 4 5 5 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 5 9 10 9 10 10 5 11 12 11 12 12 5 13 14 13 14 14 107.9408 103.7059 107.9853 115.1982 106.4476 115.1615 114.8193 104.3647 105.2898 109.89 111.1371 111.0943 110.9494 104.964 104.9527 111.6982 111.6982 112.1653 114.8223 104.3501 105.2991 109.8679 111.1538 111.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 64.7967 -177.945 -54.5631 -50.5177 66.7406 -169.8775 -179.4824 -62.2242 61.1578 -179.8556 -63.1174 63.4203 -62.135 54.6033 -178.8591 62.3886 179.1269 -54.3355 -64.5305 178.2436 54.8559 179.7786 62.5527 -60.835 50.7925 -66.4334 -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 0 367.6587999999999 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.547121 0.000000 4.675845 4.078713 0.000000 3.547252 5.851047 4.079447 0.000000 2.011038 2.926766 2.885508 2.926837 0.000000 2.876946 1.952136 3.316831 4.275977 1.530371 0.000000 2.828081 3.260282 1.961652 3.260656 1.520296 2.553730 0.000000 2.877092 4.275957 3.317075 1.952147 1.530410 2.473581 2.553854 0.000000 3.896053 2.498041 2.929266 4.564275 2.190418 1.110364 2.894171 2.720601 0.000000 3.004724 2.500767 4.347676 4.598328 2.196328 1.108175 3.513404 2.742898 1.789172 0.000000 3.003545 2.803588 2.516212 4.274156 2.201055 2.837645 1.110276 3.528745 3.291191 3.822065 0.000000 3.003759 4.273849 2.516268 2.804128 2.201140 3.528705 1.110294 2.837878 3.907346 4.374399 1.778396 0.000000 3.896199 4.564338 2.929500 2.497992 2.190504 2.720775 2.894251 1.110360 2.494051 3.090217 3.907407 3.291265 0.000000 3.005010 4.598375 4.347818 2.500725 2.196393 2.742862 3.513528 1.108170 3.089917 2.545033 4.374416 3.822374 1.789136 0.000000 0.5129378 0.3386848 0.2212460 -0.78049 -0.77262 -0.75502 -0.70511 -0.65011 -0.62867 -0.53222 -0.47438 -0.46736 -0.42932 -0.41932 -0.38867 -0.37950 -0.37351 -0.35439 -0.33882 -0.27374 -0.27228 -0.27131 -0.26082 -0.25892 -0.25619 -0.25520 -0.24618 -0.09589 -0.07313 -0.04003 -0.03035 0.01358 0.01454 0.02164 0.03259 0.03873 0.04447 0.04830 0.05233 0.07242 0.07264 0.08036 0.09810 0.11097 0.11149 0.12885 0.13830 0.14282 0.16123 0.17017 0.17518 0.19147 0.23589 0.27508 0.30027 0.31408 0.32260 0.33398 0.34340 0.36767 0.37725 0.37933 0.40464 0.41241 0.41415 0.43093 0.44279 0.45085 0.45988 0.46811 0.47447 0.48177 0.49676 0.54448 0.55516 0.56870 0.71380 0.89742 0.95490 0.97803 1.02364 1.06235 1.11020 1.13299 1.15581 1.15913 6.15021 6.36257 7.53478 7.75914 22.39365 22.55827 22.56886 22.58758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -10.01635 -9.98109 -9.98108 -9.97254 -0.84319 -0.78049 -0.77262 -0.75502 -0.70511 -0.65011 -0.62867 -0.53222 -0.47438 -0.46736 -0.42932 -0.41932 -0.38867 -0.37950 -0.37351 -0.35439 -0.33882 -0.27374 -0.27228 -0.27131 -0.26082 -0.25892 -0.25619 -0.25520 -0.24618 -0.09589 -0.07313 -0.04003 -0.03035 0.01358 0.01454 0.02164 0.03259 0.03873 0.04447 0.04830 0.05233 0.07242 0.07264 0.08036 0.09810 0.11097 0.11149 0.12885 0.13830 0.14282 0.16123 0.17017 0.17518 0.19147 0.23589 0.27508 0.30027 0.31408 0.32260 0.33398 0.34340 0.36767 0.37725 0.37933 0.40464 0.41241 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21629 0.76959 1.37495 1.02090 1.24612 0.51513 0.25482 0.43077 0.03143 0.02111 0.02673 1.21351 0.77174 1.02690 1.37714 1.25547 0.25110 0.53060 0.43323 0.01841 0.02018 0.02002 1.21316 0.77116 1.37515 1.01020 1.28090 0.53403 0.24128 0.47046 0.02522 0.01722 0.02132 1.21351 0.77174 1.02361 1.37850 1.25739 0.24782 0.53217 0.43500 0.01832 0.02022 0.02003 1.17459 0.81392 0.72945 0.61493 0.88015 0.76235 0.85363 0.07170 0.08674 0.15498 1.17439 0.81412 0.71946 0.81784 0.76128 0.98009 0.87478 0.07507 0.31960 0.15016 1.17442 0.81408 0.72103 0.81736 0.99343 0.72880 0.88803 0.33123 0.03689 0.16341 1.17439 0.81412 0.71945 0.81788 0.75992 0.98091 0.87532 0.07290 0.32176 0.15015 0.50135 0.19385 0.50484 0.18403 0.50025 0.17108 0.50025 0.17109 0.50135 0.19384 0.50484 0.18401 -0.0191 0.3306 1.7425 1.7737 -93.4924 -90.5943 -79.6619 -0.1356 -0.0793 1.2531 -5.5762 -2.6781 8.2543 -0.1356 -0.0793 1.2531 -1.8831 14.3126 29.5215 -1.1982 0.7796 -1.0278 -0.7048 2.6593 13.9470 -0.6854 -1788.3008 -1124.7911 -341.4078 -12.2729 -4.0443 -18.4212 13.5951 -3.7102 47.0865 -508.1744 -349.3303 -238.3549 15.9528 0.2713 -5.1474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.644835 0.000000 4.778162 4.201755 0.000000 3.641910 6.016642 4.213081 0.000000 2.062081 3.008477 2.956072 3.008581 0.000000 2.932334 2.013838 3.407046 4.352017 1.544229 0.000000 2.845059 3.360300 2.039415 3.362432 1.531539 2.596941 0.000000 2.933136 4.351907 3.409402 2.013901 1.544229 2.473793 2.596412 0.000000 3.938864 2.524463 2.984439 4.627032 2.181468 1.102565 2.910788 2.718579 0.000000 3.033647 2.536318 4.435107 4.643049 2.195165 1.099709 3.534684 2.726697 1.815978 0.000000 3.015283 2.868119 2.553712 4.380680 2.189723 2.841776 1.098064 3.546184 3.257353 3.806400 0.000000 3.018486 4.380757 2.553552 2.867984 2.189732 3.546531 1.098076 2.839172 3.891622 4.366809 1.822452 0.000000 3.939384 4.626684 2.983717 2.524283 2.181159 2.721105 2.907366 1.102531 2.498974 3.099068 3.890186 3.249532 0.000000 3.037745 4.643119 4.435397 2.536526 2.195393 2.724208 3.534844 1.099733 3.091209 2.513839 4.366984 3.806335 1.816054 0.000000 0.4876650 0.3197947 0.2103721 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= 96 96 96 96 96 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 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= 1596 NPrTT= 6912 LenC2= 1595 LenP2D= 5857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 6.71D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -209.205994100197 -209.218174200267 -0.012180100070 -209.297080900234 -0.078906699967 -209.303082337523 -0.006001437289 -209.305688135802 -0.002605798278 -209.305793080007 -0.000104944205 -209.305796142016 -0.000003062009 -209.305796509326 -0.000000367309 -209.305796541823 -0.000000032497 -209.305796544960 -0.000000003137 -209.305796544980 -0.000000000020 -209.305796544981 -0.000000000001 -209.305796545 12 1.730394942494e+02 -1.054693242267e+03 3.773653197842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808292. IVT= 47378 IEndB= 47378 NGot= 939524096 MDV= 928635223 LenX= 928635223 LenY= 928625566 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.52978800e-03 1.30060003e-01 6.85565431e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 6 6 6 6 1 1 1 1 1 1 -0.000439768 0.010776494 -0.007788209 -0.018573851 -0.001479785 -0.007101870 0.000854619 -0.019597982 0.007253216 0.018659322 0.000239302 -0.007021807 0.000150839 -0.004485854 0.004127932 0.005376704 0.002501188 0.022180125 -0.000303305 0.008807588 -0.029809070 -0.005677401 0.001970105 0.022176422 0.001289553 0.001495109 -0.005316987 0.001797834 -0.001682335 -0.004747422 0.002156251 0.001106064 0.008073381 -0.002284290 0.000833764 0.008059394 -0.001387800 0.001365331 -0.005362275 -0.001618709 -0.001848989 -0.004722829 0.029809070 0.009425888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -209.311998980022 -209.312042341970 -0.000043361948 -209.312042071532 0.000000270439 -209.312043134447 -0.000001062916 -209.312043223907 -0.000000089459 -209.312043226491 -0.000000002584 -209.312043227063 -0.000000000571 -209.312043227074 -0.000000000011 -209.312043227076 -0.000000000002 -209.312043227 9 1.728262548789e+02 -1.044312280378e+03 3.722978955318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808292. IVT= 47378 IEndB= 47378 NGot= 939524096 MDV= 928635223 LenX= 928635223 LenY= 928625566 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.024024 -9.987534 -9.987507 -9.979068 -0.833590 -0.770667 -0.761989 -0.749508 -0.708104 -0.655552 -0.634288 -0.532811 -0.475781 -0.465937 -0.426754 -0.422992 -0.384660 -0.382284 -0.371917 -0.351514 -0.334343 -0.273266 -0.272557 -0.270654 -0.262173 -0.260471 -0.258786 -0.257871 -0.249285 -0.112891 -0.091707 -0.053403 -0.046122 0.012797 0.014480 0.020728 0.032462 0.037111 0.044714 0.045560 0.049311 0.070041 0.070242 0.078419 0.095877 0.103388 0.106717 0.126963 0.139660 0.145468 0.153518 0.164336 0.173384 0.198243 0.237351 0.270016 0.294378 0.304900 0.324572 0.325658 0.343197 0.356841 0.375649 0.377229 0.404445 0.405028 0.410861 0.433494 0.445290 0.454020 0.459435 0.470246 0.473522 0.480712 0.494483 0.538607 0.562492 0.570302 0.696823 0.896665 0.953359 0.963526 1.029942 1.069385 1.108922 1.123655 1.137543 1.163053 5.993303 6.181802 7.283551 7.483436 22.385043 22.549939 22.554414 22.569424 15.961555 15.957408 15.958335 15.957562 1.081218 0.700503 0.697136 0.581566 0.860385 1.198102 1.271929 1.309088 0.891547 0.970080 1.029919 0.978887 1.117647 0.937742 1.091409 1.016001 0.943654 0.713698 0.746999 0.707870 0.726163 0.752580 0.730321 0.768649 0.755174 1.289877 1.312298 1.347827 1.390458 0.407160 0.314592 0.270074 0.431221 0.317748 0.272808 0.470242 0.457353 0.280774 0.345576 0.286226 0.353082 1.273439 1.046967 0.873817 1.075390 0.921134 1.014684 1.016988 1.219881 1.474605 1.233761 1.119353 1.328298 1.199680 1.608673 1.676864 1.548883 2.237369 1.367052 1.193997 1.693313 1.215191 1.431803 1.197491 1.197787 1.060703 1.120303 1.165420 1.560648 1.199302 1.244836 1.148548 1.265869 1.423252 2.303105 3.006666 3.112034 3.153181 2.640440 2.560525 2.920437 2.626281 2.597375 2.633310 2.981361 2.997207 3.295148 3.404304 57.404265 57.396017 57.389401 57.364010 1.728262548789D+02 PT376.800S Mon Dec 4 14:55:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.092168 0.081714 0.039909 0.081689 -0.142427 -0.686785 -0.668672 -0.686803 0.304802 0.311132 0.328665 0.328656 0.304809 0.311142 0.00000 -0.77067 -0.76199 -0.74951 -0.70810 -0.65555 -0.63429 -0.53281 -0.47578 -0.46594 -0.42675 -0.42299 -0.38466 -0.38228 -0.37192 -0.35151 -0.33434 -0.27327 -0.27256 -0.27065 -0.26217 -0.26047 -0.25879 -0.25787 -0.24929 -0.11289 -0.09171 -0.05340 -0.04612 0.01280 0.01448 0.02073 0.03246 0.03711 0.04471 0.04556 0.04931 0.07004 0.07024 0.07842 0.09588 0.10339 0.10672 0.12696 0.13966 0.14547 0.15352 0.16434 0.17338 0.19824 0.23735 0.27002 0.29438 0.30490 0.32457 0.32566 0.34320 0.35684 0.37565 0.37723 0.40444 0.40503 0.41086 0.43349 0.44529 0.45402 0.45944 0.47025 0.47352 0.48071 0.49448 0.53861 0.56249 0.57030 0.69682 0.89667 0.95336 0.96353 1.02994 1.06938 1.10892 1.12366 1.13754 1.16305 5.99330 6.18180 7.28355 7.48344 22.38504 22.54994 22.55441 22.56942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -10.02402 -9.98753 -9.98751 -9.97907 -0.83359 -0.77067 -0.76199 -0.74951 -0.70810 -0.65555 -0.63429 -0.53281 -0.47578 -0.46594 -0.42675 -0.42299 -0.38466 -0.38228 -0.37192 -0.35151 -0.33434 -0.27327 -0.27256 -0.27065 -0.26217 -0.26047 -0.25879 -0.25787 -0.24929 -0.11289 -0.09171 -0.05340 -0.04612 0.01280 0.01448 0.02073 0.03246 0.03711 0.04471 0.04556 0.04931 0.07004 0.07024 0.07842 0.09588 0.10339 0.10672 0.12696 0.13966 0.14547 0.15352 0.16434 0.17338 0.19824 0.23735 0.27002 0.29438 0.30490 0.32457 0.32566 0.34320 0.35684 0.37565 0.37723 0.40444 0.40503 0.41086 0.43349 0.44529 0.45402 0.45944 0.47025 0.47352 0.48071 0.49448 0.53861 0.56249 0.57030 0.69682 0.89667 0.95336 0.96353 1.02994 1.06938 1.10892 1.12366 1.13754 1.16305 5.99330 6.18180 7.28355 7.48344 22.38504 22.54994 22.55441 22.56942 0.00009 -0.00016 -0.00031 -0.00032 0.19322 0.00009 -0.05140 0.42197 0.35690 -0.10015 0.00048 -0.11221 -0.11801 -0.00039 0.06372 0.00131 0.00134 0.04449 0.01205 0.00008 0.04709 0.00960 0.00031 -0.00560 -0.00248 0.00001 -0.00023 0.00935 0.00008 -0.11814 0.07607 -0.07372 0.00091 -0.00086 0.00059 -0.06579 0.00037 -0.05619 -0.00036 -0.01427 -0.03108 -0.01446 -0.00150 0.04074 -0.00001 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21742 0.76837 1.37449 1.02149 1.23816 0.52515 0.27183 0.43594 0.03026 0.02052 0.02621 1.21514 0.77064 1.00452 1.37550 1.26665 0.25338 0.53994 0.45876 0.01783 0.02107 0.02023 1.21490 0.77001 1.37125 0.99723 1.28327 0.54565 0.25785 0.49270 0.02591 0.01654 0.02214 1.21515 0.77063 1.00182 1.37647 1.26834 0.25067 0.54127 0.46034 0.01771 0.02112 0.02024 1.17466 0.81393 0.73263 0.62410 0.87276 0.74497 0.84589 0.05316 0.10857 0.15169 1.17445 0.81411 0.72386 0.81475 0.73997 0.98442 0.86611 0.08715 0.29306 0.15541 1.17450 0.81406 0.72935 0.81103 1.00028 0.70128 0.87777 0.30778 0.05811 0.15731 1.17445 0.81411 0.72384 0.81486 0.73895 0.98489 0.86669 0.08588 0.29421 0.15512 0.50355 0.19244 0.50725 0.18551 0.50429 0.16932 0.50431 0.16953 0.50353 0.19244 0.50726 0.18574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.070164 0.056348 0.002534 0.056232 -0.122362 -0.653285 -0.631462 -0.653008 0.304017 0.307238 0.326387 0.326160 0.304032 0.307003 0.00000 -7.96588479e-03 1.73112826e-01 7.13480047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0202 0.4400 1.8135 1.8662 -93.9041 -91.2299 -80.0654 -0.1401 -0.0814 1.2524 -5.5043 -2.8301 8.3344 -0.1401 -0.0814 1.2524 -1.7150 16.5990 29.3390 -1.2594 0.7843 -1.8251 -0.6926 3.4700 14.5070 -0.7640 -1869.9855 -1176.9881 -356.6804 -13.7270 -3.9830 -20.7705 12.2403 -3.6676 46.2957 -533.2498 -369.8652 -249.1767 15.5533 0.2469 -6.0337 0 -209.3120432 5.815E-9 7.097E-5 -4.0923132,-2.1041157,6.1964289,-0.1041905,-0.0604916,0.9311484 C01 [X(C4H6Br4)] -0.0079659 0.1731128 0.71348 @ 0.000006009 0.000065046 -0.000001883 -0.000005546 -0.000004069 0.000000794 -0.000004191 -0.000079614 0.000004889 0.000007618 -0.000001321 -0.000001655 0.000010532 -0.000186901 0.000076621 -0.000048399 0.000011416 -0.000161792 -0.000018338 0.000235326 0.000139692 0.000049046 0.000011696 -0.000163308 0.000027069 0.000017383 0.000045909 0.000035858 -0.000023859 0.000065949 0.000024962 -0.000010081 -0.000057291 -0.000031789 -0.000013783 -0.000058323 -0.000029716 0.000011233 0.000047514 -0.000023114 -0.000032472 0.000062885 367.6587999999999 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000222555 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 367.6587999999999 0 1 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5554.inp" -scrdir="/scratch/" chk=000222555-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 000222555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 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| 0.000364 0.000086 0.016807 0.004796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 289.8760555708 96 196 96 29 29 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 0 367.6587999999999 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.644835 0.000000 4.778163 4.201755 0.000000 3.641911 6.016642 4.213082 0.000000 2.062081 3.008478 2.956072 3.008581 0.000000 2.932334 2.013838 3.407046 4.352017 1.544229 0.000000 2.845060 3.360300 2.039415 3.362433 1.531540 2.596941 0.000000 2.933136 4.351907 3.409401 2.013902 1.544229 2.473792 2.596412 0.000000 3.938865 2.524463 2.984439 4.627032 2.181468 1.102565 2.910788 2.718579 0.000000 3.033647 2.536319 4.435107 4.643049 2.195165 1.099709 3.534685 2.726696 1.815978 0.000000 3.015284 2.868119 2.553712 4.380681 2.189723 2.841777 1.098064 3.546185 3.257353 3.806400 0.000000 3.018487 4.380757 2.553552 2.867984 2.189731 3.546531 1.098076 2.839172 3.891621 4.366809 1.822453 0.000000 3.939385 4.626685 2.983718 2.524283 2.181159 2.721105 2.907367 1.102531 2.498975 3.099068 3.890187 3.249532 0.000000 3.037746 4.643120 4.435397 2.536527 2.195393 2.724208 3.534845 1.099733 3.091209 2.513839 4.366984 3.806335 1.816054 0.000000 C4H6Br4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:6,7,8,5,2,3,4,1/E:(1,2,3)(5,6,7)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.4876649 0.3197946 0.2103721 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= 1596 NPrTT= 6912 LenC2= 1595 LenP2D= 5857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 6.71D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -209.221029781426 -209.230096609505 -0.009066828079 -209.301440772618 -0.071344163114 -209.308399677413 -0.006958904795 -209.311865619680 -0.003465942267 -209.311995207978 -0.000129588298 -209.312002284453 -0.000007076475 -209.312002966330 -0.000000681877 -209.312003034334 -0.000000068003 -209.312003041437 -0.000000007103 -209.312003041468 -0.000000000031 -209.312003041464 0.000000000004 -209.312003041 12 1.728262435121e+02 -1.044312134213e+03 3.722978320890e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808444. IVT= 47530 IEndB= 47530 NGot= 402653184 MDV= 391764159 LenX= 391764159 LenY= 391754502 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= 4656 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11776074. 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= 4656 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= 4.32D-15 2.22D-09 XBig12= 2.09D+02 8.61D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.32D-15 2.22D-09 XBig12= 4.83D+01 1.24D+00. 42 vectors produced by pass 2 Test12= 4.32D-15 2.22D-09 XBig12= 3.95D-01 1.04D-01. 42 vectors produced by pass 3 Test12= 4.32D-15 2.22D-09 XBig12= 2.60D-04 2.58D-03. 31 vectors produced by pass 4 Test12= 4.32D-15 2.22D-09 XBig12= 3.73D-08 3.80D-05. 3 vectors produced by pass 5 Test12= 4.32D-15 2.22D-09 XBig12= 2.42D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 4.32D-15 2.22D-09 XBig12= 2.99D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 204 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.516 0.140 124.255 0.064 10.744 74.023 190.026 0.458 224.914 0.204 37.394 125.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322.700S Mon Dec 4 14:57:32 2017 -10.02402 -9.98754 -9.98751 -9.97906 -0.83359 -0.77067 -0.76198 -0.74951 -0.70811 -0.65555 -0.63429 -0.53281 -0.47579 -0.46594 -0.42675 -0.42300 -0.38466 -0.38228 -0.37192 -0.35152 -0.33434 -0.27327 -0.27256 -0.27065 -0.26217 -0.26047 -0.25878 -0.25787 -0.24929 -0.11289 -0.09171 -0.05340 -0.04613 0.01280 0.01447 0.02072 0.03245 0.03712 0.04471 0.04557 0.04932 0.07004 0.07024 0.07842 0.09588 0.10339 0.10672 0.12696 0.13966 0.14543 0.15352 0.16433 0.17338 0.19824 0.23734 0.26999 0.29438 0.30489 0.32458 0.32564 0.34320 0.35683 0.37567 0.37724 0.40445 0.40502 0.41085 0.43349 0.44527 0.45403 0.45943 0.47027 0.47353 0.48071 0.49451 0.53864 0.56250 0.57031 0.69680 0.89667 0.95336 0.96357 1.02994 1.06937 1.10894 1.12365 1.13756 1.16305 5.99330 6.18180 7.28354 7.48343 22.38505 22.54995 22.55443 22.56943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.070085 0.056358 0.002527 0.056237 -0.122175 -0.653399 -0.631431 -0.653081 0.304046 0.307258 0.326365 0.326155 0.304050 0.307004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br Br Br C C C C 0.070085 0.056358 0.002527 0.056237 -0.122175 -0.042095 0.021089 -0.042026 0.00000 -2.02269090e-03 -7.57379446e-02 7.30460992e-01 1.24516449e+02 1.40280824e-01 1.24255435e+02 6.36539359e-02 1.07439050e+01 7.40227258e+01 -10.1750 -6.7961 -0.0001 0.0001 0.0001 5.1198 40.8333 53.7646 71.8655 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 40.8296 53.7644 71.8641 98.7291 151.2209 176.2625 203.6054 204.6705 284.4229 307.0978 455.7232 504.1472 589.6958 600.7403 696.9886 809.3901 815.3784 889.1988 932.0865 1016.7067 1134.6645 1137.4656 1188.5873 1231.8252 1245.2651 1263.7089 1286.5460 1409.6503 1425.6157 1429.4222 3043.8356 3050.3478 3083.0225 3133.8895 3140.0296 3174.9953 39.0909 25.3242 37.5925 22.9691 16.3298 18.0444 4.8062 2.9865 2.4623 3.3882 3.6357 3.7685 5.4909 4.5107 5.3007 3.5775 1.4875 1.6203 1.7987 1.8695 2.2484 1.0490 1.2125 1.3980 1.1839 1.3525 1.4078 1.0928 1.0880 1.0971 1.0568 1.0570 1.0562 1.1087 1.1082 1.1115 0.0384 0.0431 0.1144 0.1319 0.2200 0.3303 0.1174 0.0737 0.1174 0.1883 0.4449 0.5643 1.1250 0.9591 1.5172 1.3808 0.5827 0.7548 0.9207 1.1386 1.7055 0.7996 1.0093 1.2498 1.0817 1.2725 1.3730 1.2794 1.3028 1.3207 5.7689 5.7945 5.9151 6.4153 6.4379 6.6018 0.1739 0.3350 0.2877 0.0520 2.3355 0.5108 5.9715 3.3742 4.0033 4.3964 11.1435 51.8568 26.7858 22.3801 0.1924 7.0378 12.0598 18.7384 53.8432 2.0533 12.6728 0.5404 3.2710 10.4306 8.0325 17.0606 9.1890 5.7093 29.1086 25.8524 3.8765 10.0778 1.2071 0.0726 1.1606 0.7488 35 35 35 35 6 6 6 6 1 1 1 1 1 1 -0.15 0.00 0.00 -0.14 0.29 -0.03 0.50 0.00 0.00 -0.14 -0.29 0.03 -0.12 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