Gaussian 09 GINC-KIMIK2107 CBGUSER 000008002 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 127.9468 0 1 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15006.inp" -scrdir="/scratch/" chk=000008002.chk nprocshared=8 mem=21GB #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 000008002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 5 5 5 4 3 4 6 7 5 8 9 10 11 12 13 14 1.9466 1.5283 1.5191 1.0973 1.0974 1.5205 1.0963 1.0962 1.0935 1.0934 1.0946 1.0946 1.0948 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 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 3 3 3 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 111.0373 109.4026 109.6308 110.118 109.8646 106.6882 111.5159 109.8504 109.8606 109.224 109.0613 107.2258 109.793 106.4996 106.7037 111.9946 112.0245 109.542 110.9994 110.2568 111.0105 108.0861 108.3115 108.0703 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 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 178.3516 -60.4097 57.311 -59.9015 61.3373 179.0579 56.7697 178.0084 -64.2709 178.2088 60.1164 -63.4254 56.8807 -61.2118 175.2464 -60.3462 -178.4386 58.0196 60.1895 179.9329 -60.3364 -61.4131 58.3302 178.061 -178.3048 -58.5615 61.1692 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= 1128 NPrTT= 5268 LenC2= 1124 LenP2D= 4310. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 5.80D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00469 0.00497 0.03652 0.03753 0.04484 0.04920 0.04963 0.05582 0.05610 0.05628 0.08157 0.08261 0.12023 0.12113 0.13631 0.15998 0.16000 0.16020 0.16048 0.17934 0.21895 0.22038 0.23359 0.29113 0.30445 0.31785 0.33976 0.34021 0.34099 0.34154 0.34266 0.34281 0.34327 0.34417 0.35469 RFO step: Lambda=-6.31157685D-08. 1 2 0.00119007 0.00000094 0.00000084 0.00000039 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 3.85429 2.93345 2.89003 2.09078 2.09079 2.91884 2.09510 2.09509 2.08122 2.08117 2.08973 2.08825 2.08972 1.93869 1.91223 1.91257 1.91590 1.91595 1.86711 1.95283 1.91153 1.91194 1.91265 1.91258 1.85998 1.94531 1.82217 1.82191 1.96888 1.96910 1.92546 1.93707 1.94100 1.93722 1.88289 1.88028 1.88293 3.13932 -1.01945 1.01470 -1.02419 1.10024 3.13439 1.01934 -3.13942 -1.10527 3.13855 1.09513 -1.10140 1.02101 -1.02241 3.06425 -1.02664 -3.07006 1.01659 1.04274 3.13902 -1.04773 -1.08104 1.01524 3.11167 -3.11620 -1.01992 1.07651 0.00007 0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00052 0.00011 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00013 -0.00013 -0.00016 0.00011 0.00011 -0.00006 0.00005 -0.00002 -0.00009 0.00003 0.00002 0.00000 -0.00003 -0.00015 -0.00010 0.00014 0.00011 0.00000 0.00005 0.00003 0.00003 -0.00005 -0.00002 -0.00005 0.00042 0.00049 0.00042 0.00056 0.00062 0.00056 0.00031 0.00038 0.00031 0.00051 0.00063 0.00043 0.00052 0.00065 0.00044 0.00047 0.00059 0.00039 0.00014 0.00014 0.00012 0.00011 0.00010 0.00008 0.00008 0.00007 0.00005 0.00005 0.00017 -0.00026 0.00007 0.00006 -0.00013 0.00002 0.00003 0.00005 0.00007 0.00003 0.00006 0.00004 0.00019 0.00014 0.00001 -0.00015 -0.00017 -0.00002 -0.00012 0.00015 0.00004 -0.00007 -0.00004 0.00004 -0.00001 0.00019 0.00031 -0.00010 -0.00021 -0.00012 0.00012 -0.00010 0.00006 -0.00005 0.00002 -0.00006 0.00082 0.00076 0.00092 0.00085 0.00079 0.00095 0.00090 0.00084 0.00100 0.00104 0.00087 0.00129 0.00085 0.00068 0.00110 0.00106 0.00089 0.00132 0.00065 0.00060 0.00050 0.00058 0.00053 0.00043 0.00059 0.00054 0.00045 0.00057 0.00028 -0.00023 0.00005 0.00004 -0.00009 0.00000 0.00000 0.00002 0.00004 0.00001 0.00003 0.00002 0.00032 0.00000 -0.00015 -0.00004 -0.00006 -0.00008 -0.00006 0.00014 -0.00005 -0.00004 -0.00002 0.00004 -0.00004 0.00004 0.00021 0.00004 -0.00010 -0.00012 0.00017 -0.00006 0.00010 -0.00010 0.00000 -0.00011 0.00125 0.00125 0.00135 0.00140 0.00141 0.00150 0.00122 0.00122 0.00132 0.00155 0.00151 0.00173 0.00137 0.00132 0.00154 0.00153 0.00148 0.00171 0.00079 0.00074 0.00062 0.00069 0.00063 0.00051 0.00067 0.00061 0.00050 3.85487 2.93373 2.88980 2.09083 2.09083 2.91875 2.09510 2.09509 2.08124 2.08121 2.08974 2.08829 2.08973 1.93901 1.91223 1.91243 1.91586 1.91589 1.86702 1.95276 1.91167 1.91189 1.91262 1.91257 1.86002 1.94527 1.82220 1.82212 1.96892 1.96900 1.92534 1.93724 1.94094 1.93732 1.88279 1.88028 1.88282 3.14056 -1.01819 1.01605 -1.02278 1.10164 3.13589 1.02056 -3.13820 -1.10395 3.14010 1.09663 -1.09968 1.02239 -1.02108 3.06579 -1.02511 -3.06858 1.01830 1.04353 3.13975 -1.04711 -1.08035 1.01587 3.11219 -3.11553 -1.01931 1.07701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.003251 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 2 3 3 3 4 4 5 5 5 4 3 4 6 7 5 8 9 10 11 12 13 14 2.0396 1.5523 1.5293 1.1064 1.1064 1.5446 1.1087 1.1087 1.1013 1.1013 1.1058 1.1051 1.1058 -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 = 0.0|-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 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 3 3 3 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 111.079 109.5628 109.5825 109.7731 109.776 106.9774 111.8889 109.5229 109.5461 109.5869 109.5829 106.5692 111.458 104.4024 104.3876 112.8085 112.8211 110.3209 110.9858 111.2113 110.9946 107.8815 107.732 107.8841 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 179.8697 -58.4099 58.1383 -58.6815 63.0389 179.5871 58.404 -179.8756 -63.3274 179.8254 62.7461 -63.1058 58.4998 -58.5795 175.5686 -58.8223 -175.9016 58.2465 59.7446 179.8524 -60.0306 -61.939 58.1688 178.2858 -178.5452 -58.4374 -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 0 127.9468 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.846027 0.000000 4.248375 1.528320 0.000000 1.946628 1.519132 2.512052 0.000000 5.360835 2.520349 1.520480 3.865825 0.000000 2.980931 1.097315 2.157337 2.158375 2.758383 0.000000 3.009662 1.097383 2.160304 2.155214 2.737164 1.760664 0.000000 4.554002 2.162291 1.096297 2.759030 2.147421 2.498287 3.067811 0.000000 4.561906 2.162375 1.096233 2.734527 2.145291 3.065887 2.521185 1.765047 0.000000 2.488798 2.178922 2.785412 1.093474 4.206671 2.530114 3.079345 2.582317 3.095488 0.000000 2.491672 2.179238 2.812112 1.093406 4.207503 3.080748 2.506775 3.174039 2.586285 1.786359 0.000000 5.474847 2.781788 2.168631 4.196087 1.094633 2.568060 3.089433 2.504665 3.064477 4.437496 4.770150 0.000000 6.310238 3.470988 2.159276 4.665369 1.094599 3.758314 3.744849 2.473746 2.472715 4.876122 4.888479 1.772092 0.000000 5.482117 2.783188 2.168895 4.179819 1.094798 3.127832 2.546719 3.066224 2.500858 4.755474 4.398196 1.774778 1.772049 0.000000 15.4464061 0.9307052 0.8975882 -0.72047 -0.65012 -0.56757 -0.53218 -0.44250 -0.39872 -0.39208 -0.38065 -0.34206 -0.32662 -0.31091 -0.29644 -0.29190 -0.23616 -0.23528 -0.02972 0.04020 0.04262 0.05422 0.08886 0.11084 0.12700 0.14409 0.16096 0.16706 0.17290 0.17457 0.18318 0.19395 0.22817 0.23719 0.25031 0.26173 0.29191 0.29829 0.30704 0.33244 0.34790 0.37784 0.40028 0.42110 0.46168 0.46734 0.47734 0.48873 0.52794 0.78152 0.86567 0.94885 0.96498 1.00049 1.01789 1.08326 1.10434 1.11846 1.13051 1.14369 1.21958 1.37543 6.69922 22.47820 22.57387 22.63531 22.66773 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 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 -9.94224 -9.90092 -9.89751 -9.88396 -0.76990 -0.72047 -0.65012 -0.56757 -0.53218 -0.44250 -0.39872 -0.39208 -0.38065 -0.34206 -0.32662 -0.31091 -0.29644 -0.29190 -0.23616 -0.23528 -0.02972 0.04020 0.04262 0.05422 0.08886 0.11084 0.12700 0.14409 0.16096 0.16706 0.17290 0.17457 0.18318 0.19395 0.22817 0.23719 0.25031 0.26173 0.29191 0.29829 0.30704 0.33244 0.34790 0.37784 0.40028 0.42110 0.46168 0.46734 0.47734 0.48873 0.52794 0.78152 0.86567 0.94885 0.96498 1.00049 1.01789 1.08326 1.10434 1.11846 1.13051 1.14369 1.21958 1.37543 6.69922 22.47820 22.57387 22.63531 22.66773 0.00000 -0.00020 -0.00026 -0.00019 0.38889 0.31108 0.28780 -0.19345 -0.01729 -0.00319 -0.03230 0.00896 -0.11853 0.05550 0.00037 -0.02320 -0.02247 -0.00060 0.00008 -0.00203 -0.19236 -0.02707 -0.00081 0.04706 -0.07626 0.03175 0.00727 0.00975 -0.00023 -0.01239 0.01622 -0.07030 -0.00281 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|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 1.21116 0.76866 1.07669 1.23153 1.36192 0.28918 0.43704 0.55247 0.02965 0.02335 0.02734 1.17427 0.81424 0.72918 0.58495 0.84953 0.88779 0.93970 0.01517 0.12265 0.17701 1.17426 0.81429 0.72736 0.58750 0.85833 0.89094 0.92783 0.04673 0.13757 0.19246 1.17439 0.81413 0.72695 0.81079 0.77214 0.88051 0.97177 0.08399 0.15495 0.33156 1.17422 0.81435 0.72697 0.67120 0.89251 0.90460 0.92680 0.16337 0.18691 0.22474 0.51524 0.25888 0.51540 0.26011 0.51854 0.27798 0.51857 0.27994 0.51467 0.20471 0.51463 0.20436 0.51492 0.27054 0.51540 0.26290 0.51483 0.27076 -2.3278 1.0124 -0.0186 2.5385 -48.7502 -41.3850 -41.5024 0.9836 -0.0278 -0.0380 -4.8710 2.4942 2.3768 0.9836 -0.0278 -0.0380 -83.1730 11.8597 -0.3083 -20.8298 3.4514 0.0455 -23.8996 4.4198 -0.0049 -0.0874 -1242.8566 -138.5659 -76.5558 -0.9514 -0.3112 24.2397 -0.1492 -0.7334 0.0966 -220.5920 -220.4722 -31.5156 -0.2691 -0.1960 11.2906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.9468 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.963279 0.000000 4.385247 1.552313 0.000000 2.039605 1.529339 2.540906 0.000000 5.524073 2.565767 1.544584 3.918366 0.000000 3.105348 1.106392 2.187220 2.169748 2.798345 0.000000 3.108453 1.106399 2.187479 2.169791 2.796447 1.778508 0.000000 4.684168 2.188404 1.108679 2.771461 2.182443 2.539699 3.101254 0.000000 4.685464 2.188701 1.108674 2.769651 2.182388 3.101269 2.542269 1.777463 0.000000 2.547619 2.204012 2.846918 1.101333 4.278628 2.538530 3.107249 2.626073 3.176425 0.000000 2.547381 2.204146 2.849977 1.101307 4.279393 3.107150 2.536689 3.184024 2.627699 1.807828 0.000000 5.639064 2.826517 2.198194 4.242540 1.105838 2.606036 3.154063 2.547377 3.108011 4.491088 4.836389 0.000000 6.487477 3.531281 2.200453 4.734833 1.105055 3.813877 3.813841 2.526152 2.527786 4.973205 4.976047 1.787305 0.000000 5.642612 2.828919 2.198299 4.242808 1.105830 3.160933 2.606643 3.108078 2.545751 4.836073 4.488892 1.786232 1.787328 0.000000 15.3038042 0.8737787 0.8443744 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= 69 69 69 69 69 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 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= 1128 NPrTT= 5268 LenC2= 1123 LenP2D= 4292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 6.22D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 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= 69 69 69 69 69 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -170.819628997484 -170.857582731475 -0.037953733991 -170.971401973339 -0.113819241863 -170.971391931256 0.000010042083 -170.972399531417 -0.001007600161 -170.972423021915 -0.000023490499 -170.972425095643 -0.000002073728 -170.972425125048 -0.000000029405 -170.972425127162 -0.000000002114 -170.972425127236 -0.000000000074 -170.972425127246 -0.000000000010 -170.972425127 11 1.614323100339e+02 -7.131052292600e+02 2.195210545085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3841573. IVT= 33827 IEndB= 33827 NGot= 2818572288 MDV= 2815621142 LenX= 2815621142 LenY= 2815615940 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.15838690e-01 3.98323234e-01 -7.33662107e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025800229 -0.012318780 0.000061136 -0.000589622 0.002047788 -0.000045381 -0.000150227 0.000353367 -0.000466181 -0.013624817 0.006468058 0.000352462 -0.005521565 0.000011283 0.000129354 0.001123262 -0.003498507 0.004873072 0.000685207 -0.003549665 -0.004911306 0.000524744 0.005543222 0.005710268 0.000476659 0.006027515 -0.005493839 -0.000123030 0.003480399 0.004286114 0.000028187 0.003267919 -0.004393404 -0.000704970 -0.005038002 0.005106315 -0.007244426 0.001813072 0.000104416 -0.000679632 -0.004607670 -0.005313025 0.025800229 0.005982792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -170.976341193970 -170.976357863419 -0.000016669450 -170.976357540963 0.000000322456 -170.976358049454 -0.000000508491 -170.976358054333 -0.000000004879 -170.976358055245 -0.000000000913 -170.976358055277 -0.000000000032 -170.976358055277 0.000000000000 -170.976358055 8 1.611395023900e+02 -7.070709809422e+02 2.166829271208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3841573. IVT= 33827 IEndB= 33827 NGot= 2818572288 MDV= 2815621142 LenX= 2815621142 LenY= 2815615940 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= 2415 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 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 -9.951205 -9.908260 -9.906444 -9.891143 -0.755108 -0.713492 -0.650706 -0.569041 -0.531678 -0.438666 -0.394630 -0.389030 -0.376527 -0.338183 -0.327257 -0.311904 -0.295064 -0.293743 -0.236109 -0.235762 -0.051344 0.041107 0.044357 0.049740 0.084295 0.107096 0.123587 0.137286 0.154520 0.161565 0.168210 0.171664 0.175349 0.186808 0.220118 0.228879 0.248617 0.261210 0.290684 0.295137 0.304075 0.330310 0.345302 0.385899 0.399002 0.409894 0.449353 0.461401 0.468960 0.480690 0.541957 0.765470 0.856613 0.942929 0.961563 0.993253 1.014887 1.072048 1.086269 1.106565 1.117447 1.126717 1.201052 1.363482 6.389725 22.467743 22.565712 22.623093 22.648472 15.958839 15.957995 15.959103 15.957766 0.990281 1.050624 1.260477 1.360950 1.226955 0.850655 1.025743 0.941698 1.046991 1.038545 1.046785 1.230860 1.140585 1.039653 0.765766 0.719481 1.301397 0.336529 0.258225 0.527572 0.929441 0.835848 0.807791 1.062399 1.186484 1.148116 0.836825 1.100473 1.058942 1.018318 1.235040 1.580548 1.328027 1.144520 1.032299 1.283690 1.477757 1.395728 1.661521 1.012150 1.329258 2.107097 2.211972 2.383834 1.028965 1.630661 1.337698 2.232037 3.113441 3.115766 3.100627 3.087299 2.425482 2.559718 2.697508 2.607982 2.561185 2.495159 2.533613 2.653012 3.049209 57.407347 57.403131 57.389959 57.370529 1.611395023900D+02 PT168.800S 2017-04-16T02:23:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br C C C C H H H H H H H H H -0.008995 -0.294488 -0.357265 -0.721199 -0.685664 0.225872 0.224493 0.203482 0.201491 0.280612 0.281008 0.214540 0.221695 0.214417 0.00000 -0.71349 -0.65071 -0.56904 -0.53168 -0.43867 -0.39463 -0.38903 -0.37653 -0.33818 -0.32726 -0.31190 -0.29506 -0.29374 -0.23611 -0.23576 -0.05134 0.04111 0.04436 0.04974 0.08430 0.10710 0.12359 0.13729 0.15452 0.16156 0.16821 0.17166 0.17535 0.18681 0.22012 0.22888 0.24862 0.26121 0.29068 0.29514 0.30407 0.33031 0.34530 0.38590 0.39900 0.40989 0.44935 0.46140 0.46896 0.48069 0.54196 0.76547 0.85661 0.94293 0.96156 0.99325 1.01489 1.07205 1.08627 1.10657 1.11745 1.12672 1.20105 1.36348 6.38973 22.46774 22.56571 22.62309 22.64847 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 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 -9.95121 -9.90826 -9.90644 -9.89114 -0.75511 -0.71349 -0.65071 -0.56904 -0.53168 -0.43867 -0.39463 -0.38903 -0.37653 -0.33818 -0.32726 -0.31190 -0.29506 -0.29374 -0.23611 -0.23576 -0.05134 0.04111 0.04436 0.04974 0.08430 0.10710 0.12359 0.13729 0.15452 0.16156 0.16821 0.17166 0.17535 0.18681 0.22012 0.22888 0.24862 0.26121 0.29068 0.29514 0.30407 0.33031 0.34530 0.38590 0.39900 0.40989 0.44935 0.46140 0.46896 0.48069 0.54196 0.76547 0.85661 0.94293 0.96156 0.99325 1.01489 1.07205 1.08627 1.10657 1.11745 1.12672 1.20105 1.36348 6.38973 22.46774 22.56571 22.62309 22.64847 0.00002 -0.00019 -0.00025 -0.00018 0.35953 0.36466 0.28297 -0.17351 -0.02578 -0.00019 -0.01250 0.00082 0.10308 0.05553 -0.00013 -0.02392 -0.02898 -0.00012 -0.00158 0.00000 -0.17589 -0.02135 -0.00009 0.01980 -0.06153 0.03275 0.01810 -0.00103 -0.00018 -0.01189 0.00056 -0.06346 0.00069 -0.01533 -0.01536 0.00056 0.02963 -0.00002 -0.00006 -0.00122 0.06438 -0.00012 0.02911 -0.00089 -0.18720 -0.04320 -0.01894 0.01549 0.00013 -0.04651 -0.02563 -0.11348 -0.03161 -0.01198 0.03403 -0.00533 0.00002 0.00155 -0.00021 0.00010 0.00024 -0.01256 -0.05687 -0.06057 -2.19423 0.03008 -0.02237 -0.00562 0.00338 0.00178 0.00029 0.00085 0.00083 0.20552 0.23659 0.20609 -0.15160 -0.02534 -0.00022 -0.01150 0.00101 0.13026 0.07878 -0.00025 -0.02193 -0.05121 -0.00036 -0.01763 0.00004 -0.45413 -0.07951 -0.00037 0.14770 -0.20463 0.08012 0.02179 -0.14264 -0.00034 -0.11304 0.00133 -0.10121 0.00614 -0.23990 -0.20876 0.00164 -0.07030 -0.00094 -0.00088 0.11227 0.18653 0.00025 0.27973 -0.00405 -0.93214 -0.21888 0.26550 0.05485 0.00173 -0.15492 -0.62106 -0.27425 -0.18485 -0.23437 0.20012 -0.07074 -0.00004 0.04306 0.00015 0.00022 -0.00009 0.00006 -0.18798 -0.09751 3.47222 -0.10664 0.00969 -0.02873 -0.02682 -0.00058 0.00025 0.00003 0.00000 -0.06823 -0.03490 0.02057 -0.05742 -0.00396 -0.00013 -0.07025 0.00203 0.24712 0.28512 -0.00081 -0.09603 -0.24257 -0.00105 0.37702 0.00155 0.40387 -0.02414 -0.00053 -0.23037 0.07494 0.09622 0.11219 -0.01019 -0.00001 0.01767 0.00062 -0.03281 0.00174 -0.04762 -0.05279 0.00083 0.09954 -0.00023 -0.00013 0.09079 0.01723 0.00061 -0.07830 -0.00199 -0.72216 -0.02961 0.12900 -0.54452 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2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|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 1.21321 0.76755 1.05209 1.24242 1.35787 0.29878 0.46825 0.56572 0.02858 0.02480 0.02980 1.17431 0.81426 0.72851 0.59928 0.83818 0.88358 0.93691 0.01063 0.12148 0.18363 1.17431 0.81431 0.72581 0.60786 0.84338 0.88245 0.92193 0.04980 0.13993 0.18610 1.17450 0.81414 0.73070 0.81106 0.74174 0.86332 0.96657 0.10298 0.17015 0.29863 1.17426 0.81438 0.72546 0.68498 0.88273 0.89707 0.92088 0.16436 0.18857 0.22653 0.51131 0.26668 0.51132 0.26679 0.51340 0.28729 0.51339 0.28737 0.51112 0.21473 0.51112 0.21460 0.51040 0.27588 0.51083 0.26878 0.51040 0.27584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br C C C C H H H H H H H H H -0.049080 -0.290777 -0.345885 -0.673775 -0.679216 0.222005 0.221888 0.199316 0.199237 0.274153 0.274272 0.213718 0.220391 0.213755 0.00000 -1.03101106e+00 4.08476856e-01 6.28817026e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6206 1.0382 0.0160 2.8188 -49.4317 -41.4851 -41.6768 1.1740 0.0441 -0.0098 -5.2339 2.7128 2.5211 1.1740 0.0441 -0.0098 -91.8465 11.6738 0.9606 -22.9338 3.2005 0.4049 -25.7114 4.3491 0.3107 0.0137 -1324.1865 -140.1801 -77.6417 -0.2778 2.1939 25.6293 -0.6097 2.5030 -0.3299 -235.3958 -235.2493 -31.6764 0.0404 0.6988 11.8208 0 -170.9763581 4.433E-9 2.992E-5 -3.8912467,2.0168767,1.87437,0.872873,0.0327903,-0.0072837 C01 [X(C4H9Br1)] -1.0310111 0.4084769 0.0062882 @ 0.000055872 -0.000036129 0.000000622 0.000070131 0.000076742 -0.000006935 -0.000081196 0.000010920 -0.000003467 0.000002602 -0.000071664 0.000004732 0.000064056 0.000003907 0.000012186 0.000001574 -0.000012416 0.000013946 0.000008442 -0.000012622 -0.000009334 -0.000008268 0.000002904 -0.000000733 -0.000006313 -0.000004475 -0.000010015 -0.000017101 0.000023825 0.000002264 -0.000044844 0.000037551 -0.000002369 -0.000018108 -0.000004825 0.000006550 -0.000016530 -0.000001706 -0.000005145 -0.000010317 -0.000012012 -0.000002302 127.9468 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000008002 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 127.9468 0 1 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24104.inp" -scrdir="/scratch/" chk=000008002-Freq.chk nprocshared=8 mem=21GB #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 000008002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000057 0.007093 0.003132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.593457e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 158.2721985371 69 151 69 20 20 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 0 127.9468 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.963279 0.000000 4.385247 1.552312 0.000000 2.039605 1.529338 2.540905 0.000000 5.524073 2.565768 1.544585 3.918366 0.000000 3.105348 1.106393 2.187220 2.169748 2.798345 0.000000 3.108453 1.106398 2.187478 2.169791 2.796447 1.778508 0.000000 4.684168 2.188404 1.108678 2.771460 2.182443 2.539699 3.101253 0.000000 4.685464 2.188700 1.108674 2.769650 2.182388 3.101269 2.542268 1.777462 0.000000 2.547619 2.204012 2.846918 1.101333 4.278628 2.538530 3.107248 2.626074 3.176425 0.000000 2.547381 2.204146 2.849977 1.101306 4.279393 3.107150 2.536690 3.184024 2.627699 1.807827 0.000000 5.639065 2.826518 2.198194 4.242540 1.105838 2.606037 3.154063 2.547377 3.108011 4.491088 4.836390 0.000000 6.487477 3.531281 2.200453 4.734833 1.105055 3.813877 3.813841 2.526151 2.527786 4.973205 4.976047 1.787305 0.000000 5.642611 2.828919 2.198299 4.242807 1.105830 3.160933 2.606642 3.108078 2.545751 4.836073 4.488892 1.786232 1.787328 0.000000 C4H9Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.9468 AuxInfo=1/0/N:5,3,2,4,1/rA:14BrCCCCHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 15.3038029 0.8737787 0.8443744 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= 1128 NPrTT= 5268 LenC2= 1123 LenP2D= 4292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 6.22D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 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= 69 69 69 69 69 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -170.837354360929 -170.868176938875 -0.030822577946 -170.974894074484 -0.106717135609 -170.974856568383 0.000037506101 -170.976320890654 -0.001464322271 -170.976348860139 -0.000027969484 -170.976351427496 -0.000002567358 -170.976351513119 -0.000000085623 -170.976351515986 -0.000000002867 -170.976351516048 -0.000000000062 -170.976351516058 -0.000000000010 -170.976351516 11 1.611394982008e+02 -7.070709856155e+02 2.166829373616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3841689. IVT= 33943 IEndB= 33943 NGot= 2818572288 MDV= 2815621026 LenX= 2815621026 LenY= 2815615824 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= 2415 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= 2818572075 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3815966. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.18D-15 2.22D-09 XBig12= 8.93D+01 5.78D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.18D-15 2.22D-09 XBig12= 1.27D+01 1.34D+00. 42 vectors produced by pass 2 Test12= 2.18D-15 2.22D-09 XBig12= 5.52D-02 6.36D-02. 41 vectors produced by pass 3 Test12= 2.18D-15 2.22D-09 XBig12= 1.63D-05 8.86D-04. 16 vectors produced by pass 4 Test12= 2.18D-15 2.22D-09 XBig12= 9.00D-10 6.53D-06. 2 vectors produced by pass 5 Test12= 2.18D-15 2.22D-09 XBig12= 1.90D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 185 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.874 7.518 48.358 0.018 0.008 41.590 120.245 20.495 76.019 0.045 0.024 66.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT125.100S 2017-04-16T02:23:57.000+02:00 -9.95121 -9.90826 -9.90644 -9.89114 -0.75511 -0.71349 -0.65071 -0.56904 -0.53168 -0.43867 -0.39463 -0.38903 -0.37653 -0.33818 -0.32726 -0.31190 -0.29506 -0.29374 -0.23611 -0.23576 -0.05134 0.04110 0.04437 0.04974 0.08429 0.10709 0.12359 0.13729 0.15452 0.16157 0.16821 0.17166 0.17535 0.18681 0.22012 0.22888 0.24862 0.26121 0.29067 0.29513 0.30407 0.33030 0.34530 0.38589 0.39901 0.40989 0.44935 0.46139 0.46896 0.48068 0.54195 0.76546 0.85661 0.94293 0.96156 0.99325 1.01489 1.07205 1.08627 1.10656 1.11744 1.12672 1.20105 1.36348 6.38975 22.46774 22.56571 22.62310 22.64848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br C C C C H H H H H H H H H -0.049069 -0.290770 -0.345851 -0.673779 -0.679224 0.221994 0.221879 0.199306 0.199226 0.274150 0.274269 0.213719 0.220393 0.213756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br C C C C -0.049069 0.153104 0.052680 -0.125359 -0.031357 0.00000 1.05385083e+00 3.45259052e-01 5.64106496e-04 8.48743836e+01 7.51750170e+00 4.83582893e+01 1.79088620e-02 7.51329042e-03 4.15897090e+01 -14.6115 -0.0004 0.0004 0.0005 9.4689 10.5519 90.2132 102.7679 134.9305 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 90.1725 102.7524 134.9287 237.2048 259.6338 377.1755 612.1857 738.2383 775.5000 890.8021 903.1822 1027.4764 1041.4889 1066.5125 1100.3806 1200.4216 1223.1488 1268.4623 1287.1894 1296.2476 1339.6533 1393.3567 1450.8258 1469.1321 1476.0927 1478.8865 1487.3560 2972.0198 2978.8894 2998.8474 3017.4353 3049.0816 3058.3948 3078.1120 3078.7211 3134.0733 2.1455 2.0263 3.7228 1.1216 5.0197 2.7686 5.3389 1.0681 1.1502 1.8615 1.1948 3.7859 1.1007 2.4956 2.2624 1.5511 1.1908 1.2202 1.0644 1.2995 1.4841 1.2068 1.1037 1.0724 1.0614 1.0416 1.0836 1.0581 1.0367 1.0596 1.1011 1.0564 1.1037 1.1013 1.0996 1.1111 0.0103 0.0126 0.0399 0.0372 0.1994 0.2321 1.1789 0.3430 0.4076 0.8703 0.5742 2.3548 0.7034 1.6725 1.6140 1.3169 1.0496 1.1567 1.0391 1.2865 1.5693 1.3804 1.3688 1.3638 1.3626 1.3422 1.4124 5.5063 5.4204 5.6144 5.9069 5.7865 6.0826 6.1479 6.1406 6.4303 0.6684 0.0215 1.3088 0.0091 3.1699 1.5614 38.5008 13.1712 0.1411 3.7317 4.1610 9.9561 0.5308 7.1516 8.8847 1.0890 26.6036 1.0980 0.0614 25.0636 4.3498 8.4951 2.8449 1.0981 3.1371 13.6085 17.2824 32.8229 29.5195 25.8838 8.2403 24.5183 9.6310 75.1620 46.5326 20.9570 35 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 0.05 0.12 0.11 -0.28 -0.12 -0.11 -0.28 0.11 0.19 0.27 -0.11 -0.19 0.27 -0.07 -0.08 -0.26 0.07 0.08 -0.26 0.15 0.23 -0.12 0.00 0.00 0.35 -0.15 -0.23 -0.12 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.16 0.06 -0.18 0.33 -0.06 0.19 0.33 -0.11 0.11 0.20 0.11 -0.11 0.20 0.06 -0.21 -0.25 -0.06 0.22 -0.25 -0.06 0.19 -0.29 0.00 0.00 -0.11 0.06 -0.19 -0.29 -0.07 0.05 0.00 0.08 -0.23 0.00 0.00 -0.06 0.00 0.08 -0.22 0.00 0.21 0.19 0.00 0.12 -0.23 0.00 0.12 -0.23 0.01 -0.12 -0.04 0.00 -0.12 -0.04 0.00 0.14 -0.21 0.00 0.13 -0.21 -0.01 0.36 0.19 0.00 0.09 0.42 0.00 0.36 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.02 0.05 0.07 -0.10 -0.05 -0.07 -0.09 0.01 0.09 0.16 -0.01 -0.09 0.16 -0.01 -0.01 -0.04 0.01 0.01 -0.04 -0.35 -0.31 0.22 0.00 0.00 -0.59 0.36 0.31 0.22 0.13 0.03 0.00 -0.21 -0.19 0.00 -0.32 -0.09 0.00 -0.04 -0.05 0.00 -0.17 0.13 0.00 -0.25 -0.17 -0.01 -0.25 -0.17 0.00 -0.42 -0.07 0.01 -0.42 -0.07 0.00 0.08 -0.04 0.00 0.08 -0.03 -0.01 -0.06 0.12 0.00 -0.26 0.29 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