Gaussian 09 GINC-KIMIK2072 CBGUSER 000223528 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.88429999999994 0 1 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18456.inp" -scrdir="/scratch/" chk=000223528.chk nprocshared=4 mem=3GB #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 000223528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 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 R14 R15 R16 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 11 6 7 8 16 6 7 10 8 9 11 11 12 13 14 15 1.8935 1.7074 1.7194 1.3578 1.0014 1.4034 1.41 1.4851 1.4111 1.3966 1.4073 1.3959 1.0951 1.1038 1.0986 1.1038 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 6 7 2 2 5 3 3 5 4 4 6 7 7 11 5 5 5 13 13 14 1 1 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 16 7 10 10 5 8 8 5 9 9 6 11 11 11 12 12 13 14 15 14 15 15 8 9 9 112.9407 117.3276 119.2554 123.417 120.2104 118.556 121.2336 120.1314 117.5545 122.3141 115.303 124.8585 119.8385 119.5618 120.0535 120.3847 111.0617 114.4191 111.0618 106.7323 106.3912 106.73 120.1208 120.1547 119.7244 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 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 D28 D29 D30 D31 D32 16 16 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 5 5 3 3 5 5 4 4 6 6 7 7 12 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 6 11 2 8 2 8 3 9 3 9 13 14 15 13 14 15 4 11 4 11 11 12 11 12 1 9 1 9 1 8 1 8 179.9541 -0.0544 -179.9986 0.0031 0.001 -179.9972 -179.9985 -0.0002 0.0019 -179.9998 59.1178 -179.9741 -59.069 -120.8826 0.0255 120.9306 -0.0111 179.997 179.9872 -0.0047 179.9972 -0.001 -0.0012 -179.9994 0.0126 -179.9879 -179.9964 0.0032 179.9992 -0.0003 -0.0026 179.9978 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 83 100 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 16 16 16 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= 3486 NPrTT= 16700 LenC2= 3261 LenP2D= 11044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 3.16D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00963 0.01561 0.01975 0.01988 0.02014 0.02032 0.02043 0.02071 0.02105 0.02138 0.02250 0.07300 0.07468 0.13431 0.16000 0.16004 0.16012 0.16356 0.17624 0.19049 0.23946 0.24999 0.25000 0.25000 0.25000 0.25069 0.26401 0.29115 0.33262 0.33306 0.33836 0.34092 0.34249 0.34366 0.41006 0.41911 0.44292 0.44946 0.45943 0.48070 0.49010 0.54762 RFO step: Lambda=-6.79220137D-06. 1 2 0.00105517 0.00000096 0.00000060 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 D28 D29 D30 D31 D32 3.71453 3.42236 3.45020 2.62500 1.88076 2.67967 2.68164 2.85983 2.68009 2.66083 2.67878 2.65217 2.06329 2.08765 2.07811 2.08765 1.92377 2.02289 2.10748 2.15282 2.08104 2.04745 2.15470 2.10006 2.03490 2.14823 2.07160 2.16411 2.04748 2.06717 2.10505 2.11097 1.93099 1.94039 1.93106 1.89776 1.86378 1.89777 2.06424 2.09304 2.12591 -3.14107 0.00042 3.14147 0.00014 0.00006 -3.14128 -3.14152 0.00009 -0.00011 3.14150 1.03167 -3.14094 -1.03030 -2.10973 0.00085 2.11148 -0.00010 3.14159 3.14125 -0.00025 3.14143 -0.00034 -0.00019 3.14123 0.00042 -3.14134 -3.14127 0.00015 3.14147 0.00006 0.00006 -3.14136 -0.00037 0.00011 0.00003 -0.00156 -0.00017 0.00004 -0.00007 -0.00056 -0.00036 -0.00015 0.00048 0.00018 -0.00004 0.00001 -0.00008 0.00001 -0.00026 -0.00028 0.00003 0.00026 -0.00010 -0.00009 0.00019 -0.00013 -0.00023 0.00036 -0.00039 0.00032 0.00008 -0.00009 -0.00002 0.00011 0.00002 0.00012 0.00002 -0.00008 -0.00001 -0.00008 0.00030 -0.00006 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00055 0.00052 0.00001 0.00017 -0.00009 -0.00018 0.00000 -0.00013 -0.00002 -0.00006 -0.00004 -0.00007 -0.00006 -0.00004 -0.00006 0.00017 -0.00038 0.00024 0.00014 -0.00022 -0.00014 0.00036 -0.00013 -0.00022 0.00035 0.00026 -0.00002 -0.00023 -0.00026 0.00013 0.00013 -0.00016 -0.00002 -0.00016 0.00012 0.00010 0.00012 -0.00013 -0.00002 0.00016 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00167 0.00071 0.00049 -0.00291 -0.00035 0.00018 -0.00015 -0.00159 -0.00073 -0.00026 0.00115 0.00052 -0.00015 0.00003 -0.00025 0.00003 -0.00156 -0.00136 0.00027 0.00110 -0.00040 -0.00039 0.00080 -0.00049 -0.00094 0.00143 -0.00143 0.00113 0.00030 -0.00031 -0.00024 0.00056 0.00011 0.00071 0.00012 -0.00049 -0.00001 -0.00049 0.00110 -0.00025 -0.00085 0.00010 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00006 0.00004 -0.00003 -0.00010 0.00006 -0.00001 -0.00008 0.00003 0.00008 0.00000 0.00005 -0.00002 0.00004 0.00004 0.00009 -0.00006 0.00000 -0.00011 -0.00006 0.00007 0.00002 0.00001 -0.00004 -0.00171 0.00126 0.00101 -0.00290 -0.00018 0.00009 -0.00033 -0.00159 -0.00086 -0.00029 0.00110 0.00048 -0.00021 -0.00004 -0.00029 -0.00004 -0.00139 -0.00174 0.00050 0.00124 -0.00062 -0.00053 0.00116 -0.00063 -0.00115 0.00178 -0.00117 0.00110 0.00006 -0.00057 -0.00012 0.00068 -0.00004 0.00069 -0.00004 -0.00037 0.00010 -0.00037 0.00097 -0.00028 -0.00069 0.00011 0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00006 0.00001 -0.00003 -0.00006 0.00002 -0.00001 -0.00004 0.00003 0.00007 0.00000 0.00005 -0.00001 0.00004 0.00004 0.00009 -0.00006 -0.00001 -0.00011 -0.00006 0.00007 0.00001 0.00002 -0.00004 3.71282 3.42362 3.45120 2.62209 1.88059 2.67975 2.68131 2.85824 2.67923 2.66054 2.67987 2.65265 2.06307 2.08761 2.07782 2.08761 1.92238 2.02115 2.10798 2.15406 2.08041 2.04692 2.15586 2.09943 2.03375 2.15001 2.07043 2.16521 2.04754 2.06660 2.10493 2.11166 1.93095 1.94108 1.93102 1.89739 1.86388 1.89740 2.06521 2.09276 2.12521 -3.14096 0.00048 3.14145 0.00014 0.00005 -3.14126 -3.14152 0.00004 -0.00012 3.14144 1.03168 -3.14097 -1.03036 -2.10971 0.00083 2.11144 -0.00006 -3.14152 3.14125 -0.00021 3.14142 -0.00030 -0.00015 3.14132 0.00036 -3.14136 -3.14138 0.00010 3.14154 0.00007 0.00008 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001563 0.000243 0.004651 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.668653e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 11 6 7 8 16 6 7 10 8 9 11 11 12 13 14 15 1.9656 1.811 1.8258 1.3891 0.9953 1.418 1.4191 1.5134 1.4182 1.4081 1.4175 1.4035 1.0918 1.1047 1.0997 1.1047 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A25 8 6 6 7 2 2 5 3 3 5 4 4 6 7 7 11 5 5 5 13 13 14 1 1 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 16 7 10 10 5 8 8 5 9 9 6 11 11 11 12 12 13 14 15 14 15 15 8 9 9 110.224 115.9032 120.7495 123.3473 119.2346 117.3103 123.4551 120.3246 116.591 123.0843 118.6939 123.9942 117.3119 118.4399 120.6103 120.9499 110.6376 111.1761 110.6415 108.7337 106.7869 108.7342 118.2721 119.9223 121.8056 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 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 D28 D29 D30 D31 16 16 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 5 5 3 3 5 5 4 4 6 6 7 7 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 6 11 2 8 2 8 3 9 3 9 13 14 15 13 14 15 4 11 4 11 11 12 11 12 1 9 1 9 1 8 1 -179.97 0.0243 179.9932 0.0079 0.0034 -179.982 -179.996 0.0051 -0.0064 179.9947 59.1104 -179.9624 -59.0319 -120.8786 0.0485 120.979 -0.0055 -180.0002 179.9802 -0.0145 179.9904 -0.0197 -0.0106 179.9792 0.0243 -179.9858 -179.9813 0.0086 179.9931 0.0033 0.0033 -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|-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 0 0 250.88429999999994 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.540142 0.000000 5.513519 5.414727 0.000000 3.177028 2.820768 5.856525 0.000000 4.732555 2.701125 2.716321 3.645079 0.000000 4.189423 1.707406 3.998107 2.339386 1.403381 0.000000 4.165559 3.988701 1.719403 4.137131 1.409994 2.402991 0.000000 2.870583 2.685110 4.501597 1.357829 2.452418 1.411095 2.782751 0.000000 2.861713 4.508624 2.669898 3.698794 2.458403 2.801593 1.396568 2.424323 0.000000 6.217222 2.993694 3.100894 4.828551 1.485115 2.492416 2.549530 3.800762 3.834465 0.000000 1.893472 3.996382 3.974675 2.451248 2.839086 2.438833 2.413023 1.407322 1.395937 4.323840 0.000000 2.982529 5.603730 2.800374 4.608339 3.443942 3.896616 2.163694 3.421296 1.095120 4.712007 2.166654 0.000000 6.683020 2.892238 3.859128 5.013564 2.145279 2.803252 3.279836 4.142356 4.476573 1.103820 4.823085 5.383315 0.000000 6.765604 4.092051 2.597450 5.771014 2.182077 3.441009 2.721540 4.631699 4.114839 1.098595 4.897335 4.803282 1.767363 0.000000 6.683012 2.891523 3.859683 5.013306 2.145292 2.802932 3.280115 4.142158 4.476774 1.103835 4.823090 5.383616 1.767637 1.767349 0.000000 2.620010 3.821081 6.362790 1.001447 4.419342 3.218622 4.667845 1.976519 3.944333 5.703801 2.563100 4.686801 5.929343 6.589328 5.928917 0.000000 0.7384939 0.4230904 0.2694374 -9.97171 -9.97127 -9.94411 -9.93535 -9.90079 -9.19958 -9.19842 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-0.31890 -0.36336 -0.10309 0.00048 -0.05342 0.11390 -0.04754 0.00032 0.07231 0.35217 0.00295 -0.72362 -0.70879 -0.00119 -0.09508 -0.14486 0.93043 1.58425 -0.44668 0.04805 0.24163 -0.39023 -0.49792 -0.00051 -0.91549 0.12502 -0.05220 0.54996 0.51409 -0.04826 -0.09212 0.43262 -0.00002 -0.00002 -0.04291 -0.01974 -0.01459 -0.06748 -0.59498 -0.00605 0.05579 0.00180 -0.05320 0.03017 -0.00300 -0.05006 0.01834 0.03599 -0.00004 -0.01958 0.00727 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21355 0.79830 1.02074 1.27826 1.36977 0.22379 0.45039 0.54538 0.00914 0.01657 0.01919 0.74382 1.22404 0.97454 1.00936 1.09392 0.91371 1.80425 1.78265 1.80194 0.22635 0.22831 0.22746 0.95233 0.67523 0.91249 0.91048 0.50664 0.94665 0.74381 1.22405 0.97444 1.00954 1.08799 0.92485 1.79067 1.79595 1.80248 0.22772 0.22739 0.22747 0.77611 0.84247 0.91875 0.67684 0.78530 0.95858 1.13225 0.85946 0.94707 0.89056 0.99304 1.17621 1.30557 0.18965 0.38318 0.51311 1.17434 0.81393 0.75713 0.28971 0.91739 0.90094 0.78554 -0.17861 -0.35841 0.18249 1.17425 0.81388 0.73719 0.70446 0.94610 0.80335 0.88325 0.17108 -0.01647 0.27503 1.17430 0.81390 0.73961 0.70386 0.84786 0.89667 0.87095 0.08504 0.04712 0.26622 1.17433 0.81394 0.77210 0.20689 0.84438 0.88426 0.84596 -0.09766 -0.16292 0.16476 1.17433 0.81404 0.75155 0.48699 0.89157 0.95098 0.79424 -0.04069 0.16490 0.20428 1.17413 0.81432 0.72053 0.71834 0.88704 0.93736 0.93310 0.15280 0.23707 0.23094 1.17433 0.81404 0.72865 0.72961 0.81483 0.89699 0.88706 0.04206 0.05974 0.30964 0.50795 0.22312 0.50550 0.24159 0.50832 0.24657 0.50549 0.24162 0.46856 0.16467 0.5508 0.5871 0.0095 0.8051 -78.1386 -89.4877 -88.3255 4.1860 -0.0035 -0.0826 7.1786 -4.1705 -3.0082 4.1860 -0.0035 -0.0826 9.7952 -20.5056 -1.0126 -9.4953 -20.3120 -0.9288 -8.3894 -14.8877 0.3831 0.0385 -1880.9849 -1589.4828 -107.8961 -52.4588 7.6469 -35.9814 -20.3926 10.3088 -21.9673 -614.2812 -371.0438 -293.3920 -6.9804 3.9635 -19.9521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.88429999999994 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.664556 0.000000 5.667360 5.610649 0.000000 3.178513 2.942158 6.034536 0.000000 4.817001 2.792681 2.821953 3.739893 0.000000 4.236018 1.811037 4.110334 2.415109 1.418018 0.000000 4.240772 4.086830 1.825766 4.209255 1.419062 2.404710 0.000000 2.917670 2.765531 4.646020 1.389088 2.497909 1.418243 2.821333 0.000000 2.930139 4.619496 2.759978 3.755518 2.485512 2.808777 1.408050 2.465002 0.000000 6.330010 3.088956 3.188081 4.959997 1.513355 2.548612 2.581675 3.874535 3.884687 0.000000 1.965643 4.078844 4.073276 2.478082 2.851416 2.421933 2.415483 1.417548 1.403468 4.364566 0.000000 3.043789 5.711341 2.866285 4.650329 3.468638 3.900590 2.177241 3.455381 1.091845 4.758177 2.176697 0.000000 6.789112 2.973484 3.941378 5.143039 2.165456 2.857506 3.305968 4.208732 4.521572 1.104737 4.858589 5.424524 0.000000 6.822665 4.186279 2.600929 5.864789 2.168389 3.461562 2.695430 4.664959 4.101588 1.099689 4.883175 4.784942 1.791680 0.000000 6.789258 2.972333 3.942426 5.142767 2.165504 2.857048 3.306568 4.208583 4.522073 1.104734 4.858798 5.425102 1.773651 1.791684 0.000000 2.553512 3.937335 6.468469 0.995257 4.462917 3.251363 4.676192 1.968740 3.932634 5.790468 2.537212 4.657287 6.021193 6.626117 6.021204 0.000000 0.6978732 0.4064781 0.2572805 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= 135 135 135 135 135 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3486 NPrTT= 16700 LenC2= 3250 LenP2D= 10951. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 3.73D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 134 134 134 135 135 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1277.61992665041 -1277.65970459663 -0.039777946222 -1277.81584645794 -0.156141861306 -1277.81706696271 -0.001220504769 -1277.82779558582 -0.010728623109 -1277.82820986171 -0.000414275900 -1277.82822970423 -0.000019842512 -1277.82823833588 -0.000008631649 -1277.82823851112 -0.000000175243 -1277.82823854779 -0.000000036674 -1277.82823855029 -0.000000002497 -1277.82823855034 -0.000000000055 -1277.82823855039 -0.000000000044 -1277.82823855037 0.000000000017 -1277.82823855 14 1.265372962170e+03 -4.490096817194e+03 1.209540106006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.16689494e-01 2.30981849e-01 3.73560379e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 17 17 8 6 6 6 6 6 6 6 1 1 1 1 1 0.022831024 0.008600268 -0.000023440 -0.002488837 -0.048522641 -0.001401201 -0.039089850 0.030328426 0.001365519 0.032472355 -0.011567999 -0.000744502 -0.000174922 0.003007707 0.000078355 0.002955465 0.042930155 0.001232013 0.026118661 -0.020967676 -0.000926432 -0.005863917 0.002983392 0.000153774 0.003212379 0.011013436 0.000289355 -0.018005977 -0.008180185 -0.000032110 -0.017422987 -0.007112689 0.000008332 -0.000321440 -0.001453684 -0.000048253 0.000666552 -0.001799494 0.000634530 0.001952304 0.004106141 0.000094346 0.000652645 -0.001761476 -0.000743827 -0.007493456 -0.001603681 0.000063541 0.048522641 0.014854469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1277.84170412761 -1277.84175812619 -0.000053998582 -1277.84174967440 0.000008451791 -1277.84176662413 -0.000016949737 -1277.84176682391 -0.000000199772 -1277.84176688627 -0.000000062360 -1277.84176688744 -0.000000001170 -1277.84176688805 -0.000000000612 -1277.84176688814 -0.000000000095 -1277.84176688815 -0.000000000008 -1277.84176689 10 1.264693826145e+03 -4.455181215057e+03 1.192431695785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.39175 -0.06679 -0.05896 0.40480 -0.00001 -0.00001 -0.05308 -0.02222 -0.01712 -0.07088 -0.74202 0.01124 0.04781 -0.00221 -0.04896 0.02797 -0.01333 0.04652 0.01720 0.03509 -0.00656 -0.01729 0.00648 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21579 0.78977 1.00515 1.27860 1.36973 0.23312 0.46516 0.55486 0.00837 0.01499 0.01902 0.74384 1.22400 0.97487 1.00979 1.09457 0.92192 1.80389 1.78109 1.80224 0.22673 0.22900 0.22775 0.94335 0.64785 0.91261 0.93371 0.54612 0.96653 0.74384 1.22401 0.97480 1.00988 1.08969 0.93096 1.78990 1.79489 1.80263 0.22826 0.22788 0.22775 0.76022 0.82362 0.91718 0.71490 0.80770 0.97593 1.13231 0.85940 0.95130 0.89854 0.98204 1.16525 1.30707 0.19118 0.37877 0.51502 1.17439 0.81396 0.75730 0.33608 0.91135 0.89075 0.77749 -0.16626 -0.33367 0.18963 1.17440 0.81390 0.73339 0.75172 0.92986 0.75800 0.87225 0.12069 0.00603 0.27073 1.17445 0.81391 0.73707 0.74190 0.81250 0.87132 0.85965 0.08112 0.00499 0.26412 1.17437 0.81399 0.77015 0.24238 0.83865 0.87616 0.83926 -0.09944 -0.14790 0.17400 1.17435 0.81406 0.75402 0.49644 0.88274 0.95641 0.78922 -0.02785 0.16572 0.20637 1.17417 0.81432 0.72240 0.72036 0.86831 0.93707 0.93547 0.14804 0.22962 0.22787 1.17443 0.81403 0.73248 0.72783 0.78880 0.88421 0.87854 0.08224 0.02231 0.30098 0.50711 0.21432 0.50478 0.24178 0.50735 0.25006 0.50478 0.24180 0.47318 0.16593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl Cl O C C C C C C C H H H H H 0.045444 0.010140 -0.044045 -0.380891 0.648977 -0.430952 -0.361023 0.518389 -0.211477 -0.777644 -0.405839 0.278574 0.253437 0.242596 0.253422 0.360893 0.00000 1.78979120e-01 3.38445152e-01 8.27048279e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4549 0.8602 0.0210 0.9733 -79.0227 -90.5022 -88.8521 5.2512 0.0399 -0.1142 7.1029 -4.3765 -2.7264 5.2512 0.0399 -0.1142 8.4640 -16.9767 -0.9103 -10.4350 -18.7554 -0.8451 -8.8419 -14.2433 0.4700 0.0034 -1975.4469 -1663.4707 -108.9184 -33.0036 8.8763 -23.6780 -21.5802 11.3275 -23.3388 -646.6388 -388.5052 -307.0799 -7.6204 4.3726 -16.3714 0 -1277.8417669 8.069E-9 4.064E-4 5.2808473,-3.2538092,-2.0270381,3.9041342,0.0296512,-0.0849142 C01 [X(C7H5Br1Cl2O1)] 0.1789791 0.3384452 0.0082705 @ -0.000374122 -0.000068230 0.000004164 -0.000010127 -0.000111899 -0.000001361 -0.000003231 0.000041602 0.000000115 -0.001246310 0.000633227 0.000031729 -0.001049268 -0.000261748 0.000005698 0.000514957 0.000356935 0.000006203 0.000622137 -0.000307442 -0.000018714 0.000960987 -0.001213453 -0.000048130 -0.000327211 0.000295040 0.000010155 0.000612154 0.000313405 0.000001860 0.000668678 0.000428854 0.000003649 -0.000058967 -0.000033977 0.000000883 -0.000042167 0.000014044 0.000017114 -0.000006086 -0.000124258 -0.000003748 -0.000042691 0.000014877 -0.000015244 -0.000218733 0.000023023 0.000005626 250.88429999999994 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223528 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5BrCl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.88429999999994 0 1 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28526.inp" -scrdir="/scratch/" chk=000223528-Freq.chk nprocshared=4 mem=7GB #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 000223528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 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| 0.001325 0.000411 0.004951 0.001367 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.101498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.2139523744 137 303 137 48 48 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.88429999999994 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.664556 0.000000 5.667360 5.610649 0.000000 3.178512 2.942158 6.034536 0.000000 4.817000 2.792680 2.821953 3.739893 0.000000 4.236018 1.811036 4.110334 2.415109 1.418018 0.000000 4.240773 4.086830 1.825765 4.209256 1.419062 2.404711 0.000000 2.917670 2.765530 4.646021 1.389087 2.497909 1.418243 2.821334 0.000000 2.930139 4.619495 2.759978 3.755518 2.485512 2.808777 1.408050 2.465002 0.000000 6.330011 3.088956 3.188081 4.959997 1.513356 2.548612 2.581675 3.874536 3.884687 0.000000 1.965643 4.078844 4.073276 2.478081 2.851416 2.421933 2.415484 1.417548 1.403468 4.364566 0.000000 3.043790 5.711340 2.866285 4.650329 3.468637 3.900590 2.177241 3.455381 1.091845 4.758177 2.176696 0.000000 6.789112 2.973484 3.941378 5.143040 2.165457 2.857507 3.305968 4.208733 4.521573 1.104737 4.858589 5.424524 0.000000 6.822665 4.186279 2.600929 5.864789 2.168390 3.461562 2.695430 4.664959 4.101588 1.099689 4.883176 4.784942 1.791680 0.000000 6.789258 2.972333 3.942426 5.142767 2.165504 2.857048 3.306567 4.208583 4.522073 1.104733 4.858798 5.425101 1.773651 1.791684 0.000000 2.553511 3.937335 6.468468 0.995256 4.462916 3.251363 4.676192 1.968740 3.932634 5.790468 2.537212 4.657286 6.021193 6.626117 6.021204 0.000000 C7H5BrCl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.88429999999994 AuxInfo=1/0/N:10,9,5,11,7,6,8,1,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrClClOC3C3C3C3C3CC3HHHHH/rB:;;;;s2s5;s3s5;s4s6;s7;s5;s1s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.6978733 0.4064781 0.2572805 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= 3486 NPrTT= 16700 LenC2= 3250 LenP2D= 10951. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 3.73D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1277.65567684181 -1277.68417492705 -0.028498085238 -1277.82721318100 -0.143038253949 -1277.82826225278 -0.001049071784 -1277.84108255032 -0.012820297543 -1277.84171162476 -0.000629074439 -1277.84173155856 -0.000019933796 -1277.84173815322 -0.000006594663 -1277.84173851439 -0.000000361169 -1277.84173859038 -0.000000075986 -1277.84173859373 -0.000000003349 -1277.84173859387 -0.000000000142 -1277.84173859391 -0.000000000046 -1277.84173859389 0.000000000022 -1277.84173859 14 1.264693802226e+03 -4.455181206883e+03 1.192431713689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075051. IVT= 76753 IEndB= 76753 NGot= 939524096 MDV= 894763013 LenX= 894763013 LenY= 894743803 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46003428. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.38D-15 1.96D-09 XBig12= 3.01D+02 9.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.38D-15 1.96D-09 XBig12= 5.77D+01 1.64D+00. 48 vectors produced by pass 2 Test12= 8.38D-15 1.96D-09 XBig12= 6.69D-01 1.30D-01. 48 vectors produced by pass 3 Test12= 8.38D-15 1.96D-09 XBig12= 1.28D-03 4.83D-03. 43 vectors produced by pass 4 Test12= 8.38D-15 1.96D-09 XBig12= 3.79D-07 7.86D-05. 13 vectors produced by pass 5 Test12= 8.38D-15 1.96D-09 XBig12= 5.05D-11 1.50D-06. 2 vectors produced by pass 6 Test12= 8.38D-15 1.96D-09 XBig12= 1.92D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.677 -0.554 137.740 0.000 0.003 44.960 285.619 -4.558 278.111 -0.004 0.003 65.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.300S Sun Dec 3 11:13:41 2017 -100.71871 -100.71775 -18.81964 -10.00947 -9.98967 -9.98713 -9.98651 -9.95888 -9.94783 -9.90778 -9.19768 -9.19657 -7.02357 -7.02273 -7.00958 -7.00938 -7.00869 -7.00775 -1.00411 -0.84470 -0.80519 -0.79885 -0.75516 -0.71925 -0.68843 -0.63922 -0.58073 -0.56878 -0.50982 -0.48125 -0.45193 -0.42112 -0.41270 -0.39718 -0.38655 -0.37996 -0.36089 -0.35156 -0.34062 -0.33367 -0.31769 -0.30451 -0.29295 -0.28570 -0.27484 -0.27368 -0.23640 -0.21720 -0.08846 -0.07114 -0.05653 -0.03086 -0.00765 0.01139 0.03931 0.04157 0.06501 0.06925 0.10021 0.11980 0.13913 0.14596 0.17310 0.17327 0.18998 0.20807 0.23451 0.23659 0.24317 0.27172 0.27748 0.30825 0.31888 0.33473 0.33943 0.35123 0.36603 0.36815 0.38388 0.38775 0.39164 0.39861 0.40326 0.40808 0.41162 0.44131 0.50135 0.50735 0.51438 0.52260 0.53640 0.55462 0.61225 0.65559 0.65971 0.68221 0.68613 0.70392 0.71470 0.73483 0.76712 0.77648 0.82337 0.86065 0.88958 0.92128 0.93513 0.98853 1.02842 1.05585 1.06053 1.08571 1.11394 1.15035 1.19510 1.28662 1.30696 1.70955 5.86489 5.86955 5.89312 5.90289 5.91261 5.92888 7.82702 8.82647 8.85598 22.22376 22.50936 22.53599 22.60224 22.63493 22.64938 22.76096 41.49984 217.70397 217.76739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl Cl O C C C C C C C H H H H H 0.045448 0.010163 -0.044072 -0.380902 0.648839 -0.430948 -0.360926 0.518343 -0.211415 -0.777664 -0.405811 0.278555 0.253449 0.242597 0.253434 0.360907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl O C C C C C C C 0.045448 0.010163 -0.044072 -0.019995 0.648839 -0.430948 -0.360926 0.518343 0.067140 -0.028183 -0.405811 0.00000 -2.84755365e-01 -2.55978790e-01 4.40341735e-04 1.61676841e+02 -5.53847389e-01 1.37740141e+02 -4.90581521e-04 2.64056453e-03 4.49600772e+01 -2.4399 0.0012 0.0013 0.0018 7.5750 10.5191 74.6743 84.1524 107.2874 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 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|A|A|A|A|A|A 74.6681 84.1505 107.2864 136.3179 146.6915 185.9209 257.4467 273.6738 289.7601 308.3444 344.1674 348.6274 414.6351 436.2943 511.5692 565.1057 603.8641 636.1597 664.4323 731.8297 763.0379 853.6345 955.0401 1029.7376 1043.4784 1063.8379 1182.2982 1201.2361 1253.0917 1359.7657 1400.0997 1413.9544 1426.0464 1463.8309 1468.4355 1557.7100 1588.6567 2997.3682 3074.3363 3125.4417 3187.1732 3482.5251 1.0948 5.8007 5.1815 6.8755 21.8893 34.9369 10.6485 4.3266 6.2536 4.4214 9.2627 13.5003 7.3000 1.1028 4.4538 4.2728 5.7771 6.0162 9.9212 6.3768 7.7710 1.3945 3.2060 1.7325 1.4964 10.6441 1.5401 1.4648 7.4748 6.2755 1.5411 2.6379 3.4308 1.1732 1.0438 6.5674 8.5679 1.0382 1.0974 1.0983 1.0933 1.0650 0.0036 0.0242 0.0351 0.0753 0.2775 0.7115 0.4158 0.1909 0.3094 0.2477 0.6464 0.9668 0.7394 0.1237 0.6867 0.8039 1.2412 1.4345 2.5806 2.0122 2.6657 0.5987 1.7229 1.0824 0.9600 7.0976 1.2684 1.2453 6.9154 6.8364 1.7799 3.1073 4.1107 1.4812 1.3261 9.3889 12.7405 5.4957 6.1110 6.3210 6.5435 7.6098 0.3157 0.4548 0.4479 0.0501 0.1661 0.0349 2.3843 8.5574 0.8035 10.2786 0.0065 2.7481 2.4910 132.8160 9.6247 8.7469 0.3031 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