Gaussian 09 GINC-KIMIK2131 CBGUSER 000074854 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.4419999999999 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1772.inp" -scrdir="/scratch/" chk=000074854.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R17 R18 R19 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 11 4 5 6 7 8 12 13 9 14 10 15 16 17 11 18 11 19 1.9511 1.7207 1.361 1.4269 1.3948 1.3949 1.5139 1.0976 1.0965 1.3949 1.0858 1.3949 1.0866 1.0926 1.0934 1.3948 1.0871 1.3948 1.087 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 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 A26 A27 A28 A29 A30 A31 4 3 3 6 3 3 3 8 8 12 4 4 9 4 4 10 1 1 1 5 5 16 6 6 11 7 7 11 2 2 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 7 8 12 13 12 13 13 9 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 9 10 10 117.0781 120.0046 119.9899 120.0055 109.6426 111.1938 109.0968 107.2259 110.364 109.3055 119.9949 122.3769 117.6104 119.9942 120.3209 119.6848 110.1734 106.8794 105.5104 111.9961 111.7982 110.1681 120.0055 119.229 120.7646 120.0045 119.1878 120.8077 119.9975 120.0071 119.9954 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 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 D33 D34 D35 D36 D37 D38 5 5 4 4 4 3 3 7 7 3 3 6 6 3 3 3 12 12 12 13 13 13 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 19 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 7 8 12 13 9 14 9 14 10 15 10 15 1 16 17 1 16 17 1 16 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 9 30.0021 -149.9003 153.0751 34.6738 -85.9557 -179.8929 1.6795 0.0096 -178.4181 179.9015 -0.0614 -0.001 -179.9639 61.9684 -179.2136 -55.0173 -177.1977 -58.3797 65.8166 -58.2317 60.5863 -175.2174 -0.0138 -179.6716 178.4877 -1.1702 -0.0034 -179.9902 179.9597 -0.0271 -179.9945 0.0094 -0.342 179.6619 -179.9969 -0.0008 -0.0103 179.9859 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|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 98 114 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 19 19 19 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= 3655 NPrTT= 17817 LenC2= 3407 LenP2D= 11802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 6.25D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00470 0.01885 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02183 0.02203 0.02272 0.05484 0.05678 0.05789 0.06062 0.11020 0.13685 0.15006 0.15542 0.16002 0.16007 0.16031 0.16074 0.17073 0.18738 0.22044 0.22292 0.22667 0.23199 0.24703 0.24997 0.28123 0.30617 0.31978 0.34022 0.34199 0.34503 0.34677 0.35162 0.35195 0.35265 0.36060 0.41487 0.42272 0.43086 0.45867 0.46523 0.46938 0.49198 0.54120 RFO step: Lambda=-1.15606272D-07. 1 2 3 0.00148435 0.00000219 0.00000000 0.00000201 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A26 A27 A28 A29 A30 A31 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 D33 D34 D35 D36 D37 D38 3.82318 3.44973 2.65472 2.76843 2.67809 2.67844 2.87046 2.10376 2.09382 2.67418 2.06673 2.66003 2.06689 2.07991 2.07846 2.65507 2.06708 2.66663 2.06650 2.05336 2.17416 2.00963 2.09938 1.88073 1.91463 1.93210 1.89448 1.94236 1.89911 2.08714 2.12366 2.07239 2.09616 2.07489 2.11213 1.95760 1.83595 1.84165 1.93926 1.94720 1.93713 2.08390 2.09720 2.10208 2.07846 2.10170 2.10302 2.08295 2.07890 2.12133 -0.04405 3.10360 -3.10853 1.11524 -0.98082 -3.13424 0.00682 0.00100 -3.14112 3.13387 -0.01149 -0.00195 3.13588 1.24859 -2.98515 -0.81335 -2.96224 -0.91280 1.25900 -0.87275 1.17669 -2.93469 0.00059 -3.14098 -3.14049 0.00113 0.00128 3.14052 -3.13646 0.00277 3.14151 -0.00127 -0.00011 3.14030 3.14074 0.00033 0.00151 -3.13890 0.00005 0.00000 0.00006 -0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00008 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 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 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 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 -0.00015 -0.00030 0.00003 -0.00005 0.00010 -0.00001 -0.00012 0.00006 0.00015 -0.00021 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00009 0.00002 -0.00009 0.00004 -0.00009 0.00014 -0.00018 0.00004 0.00011 -0.00014 0.00024 -0.00017 0.00008 -0.00012 -0.00004 -0.00040 0.00044 -0.00007 0.00006 0.00001 0.00000 -0.00018 -0.00006 -0.00026 0.00024 0.00025 0.00006 0.00009 -0.00015 0.00007 0.00001 -0.00008 0.00001 0.00005 -0.00005 0.00114 0.00094 -0.00008 0.00015 0.00024 -0.00010 0.00022 0.00011 0.00043 0.00019 0.00021 0.00000 0.00002 -0.00163 -0.00203 -0.00171 -0.00183 -0.00224 -0.00191 -0.00205 -0.00245 -0.00213 -0.00008 -0.00006 -0.00039 -0.00037 -0.00014 0.00011 -0.00017 0.00009 -0.00038 -0.00006 -0.00040 -0.00009 0.00048 0.00017 0.00023 -0.00008 0.00049 0.00008 0.00013 -0.00003 -0.00003 -0.00002 -0.00010 0.00006 -0.00012 -0.00004 -0.00003 0.00006 -0.00001 -0.00005 -0.00006 0.00002 -0.00001 0.00001 -0.00004 -0.00017 -0.00013 0.00004 0.00009 0.00023 -0.00001 -0.00009 0.00006 -0.00025 0.00007 -0.00004 -0.00010 0.00014 -0.00004 -0.00006 0.00011 0.00004 0.00009 0.00013 -0.00028 0.00012 -0.00008 -0.00001 0.00012 -0.00011 -0.00005 0.00005 0.00000 -0.00010 0.00004 0.00006 -0.00112 -0.00118 0.00022 0.00003 0.00001 -0.00004 -0.00024 0.00002 -0.00018 -0.00006 -0.00011 -0.00011 -0.00016 -0.00143 -0.00147 -0.00170 -0.00128 -0.00133 -0.00155 -0.00131 -0.00136 -0.00158 0.00005 0.00006 0.00024 0.00025 0.00013 -0.00025 0.00018 -0.00021 0.00042 -0.00003 0.00041 -0.00004 -0.00051 -0.00006 -0.00012 0.00032 0.00034 -0.00022 0.00016 -0.00008 0.00007 -0.00003 -0.00022 0.00012 0.00002 -0.00025 -0.00001 0.00004 -0.00003 -0.00002 -0.00008 0.00011 0.00001 -0.00007 0.00000 -0.00026 0.00001 -0.00014 0.00013 0.00034 -0.00015 0.00015 -0.00012 -0.00017 -0.00006 -0.00008 -0.00050 0.00058 -0.00011 -0.00001 0.00012 0.00004 -0.00010 0.00007 -0.00054 0.00037 0.00017 0.00004 0.00022 -0.00026 0.00001 0.00006 -0.00007 -0.00009 0.00009 0.00001 0.00002 -0.00024 0.00015 0.00018 0.00025 -0.00013 -0.00001 0.00014 0.00025 0.00013 0.00011 -0.00012 -0.00014 -0.00306 -0.00351 -0.00341 -0.00311 -0.00356 -0.00347 -0.00336 -0.00381 -0.00371 -0.00003 0.00000 -0.00015 -0.00011 -0.00001 -0.00014 0.00002 -0.00012 0.00004 -0.00009 0.00001 -0.00012 -0.00003 0.00011 0.00011 0.00025 3.82352 3.44951 2.65488 2.76835 2.67816 2.67841 2.87024 2.10387 2.09385 2.67393 2.06672 2.66007 2.06686 2.07989 2.07837 2.65518 2.06709 2.66656 2.06650 2.05311 2.17417 2.00950 2.09951 1.88107 1.91448 1.93224 1.89437 1.94219 1.89906 2.08706 2.12316 2.07296 2.09605 2.07488 2.11225 1.95763 1.83585 1.84172 1.93872 1.94756 1.93731 2.08394 2.09742 2.10182 2.07847 2.10176 2.10295 2.08286 2.07899 2.12134 -0.04403 3.10336 -3.10838 1.11541 -0.98057 -3.13438 0.00681 0.00114 -3.14086 3.13399 -0.01138 -0.00207 3.13574 1.24554 -2.98866 -0.81676 -2.96535 -0.91636 1.25554 -0.87610 1.17289 -2.93840 0.00056 -3.14098 -3.14064 0.00101 0.00128 3.14038 -3.13645 0.00265 3.14155 -0.00136 -0.00009 3.14017 3.14071 0.00044 0.00162 -3.13866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.006953 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.066899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 11 4 5 6 7 8 12 13 9 14 10 15 16 17 11 18 11 19 2.0231 1.8255 1.4048 1.465 1.4172 1.4174 1.519 1.1133 1.108 1.4151 1.0937 1.4076 1.0937 1.1006 1.0999 1.405 1.0938 1.4111 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 A30 A31 4 3 3 6 3 3 3 8 8 12 4 4 9 4 4 10 1 1 1 5 5 16 6 6 11 7 7 11 2 2 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 7 8 12 13 12 13 13 9 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 9 10 10 117.6491 124.5701 115.1435 120.2855 107.7581 109.7001 110.701 108.5458 111.2889 108.8112 119.5841 121.6769 118.739 120.1012 118.8824 121.0161 112.162 105.192 105.5187 111.1112 111.5662 110.9894 119.3987 120.1608 120.4405 119.0871 120.4184 120.4943 119.3443 119.1123 121.5434 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 5 4 4 4 3 3 7 7 3 3 6 6 3 3 3 12 12 12 13 13 13 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 7 8 12 13 9 14 9 14 10 15 10 15 1 16 17 1 16 17 1 16 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 -2.5238 177.8231 -178.1057 63.8984 -56.1969 -179.579 0.3909 0.0574 -179.9727 179.5573 -0.6583 -0.112 179.6725 71.5391 -171.0364 -46.6014 -169.7238 -52.2993 72.1357 -50.0049 67.4196 -168.1454 0.0339 -179.9647 -179.9369 0.0645 0.0736 179.9383 -179.7062 0.1585 179.9953 -0.0727 -0.0061 179.9259 179.9509 0.0188 0.0863 -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|-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 0 0 0 227.4419999999999 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.011647 0.000000 3.155410 5.871443 0.000000 4.509213 4.510464 1.360980 0.000000 2.852392 6.642985 1.426867 2.378270 0.000000 5.316323 3.999860 2.386653 1.394757 2.783569 0.000000 5.369078 3.999902 2.386584 1.394881 3.614031 2.415964 0.000000 1.951109 7.992413 2.404209 3.621057 1.513928 4.260144 4.623171 0.000000 6.685034 2.703051 3.658428 2.415869 4.152821 1.394919 2.789665 5.607871 0.000000 6.727062 2.703137 3.658402 2.415969 4.749629 2.789713 1.394920 5.888419 2.415833 0.000000 7.292804 1.720737 4.150706 2.789728 4.965052 2.416070 2.416013 6.301674 1.394840 1.394788 0.000000 3.820721 6.306827 2.091191 2.538743 1.097606 2.628039 3.727083 2.116815 3.848869 4.668903 4.718097 0.000000 3.004158 6.893446 2.064488 2.854772 1.096535 2.896980 4.204940 2.156322 4.262377 5.239894 5.263092 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0.08268 -0.10200 -0.13020 0.16123 0.17188 -0.36013 0.21730 -0.62946 -0.07843 0.37527 -0.05835 0.02973 0.19675 -0.01218 -0.58955 -0.71531 0.18745 -0.13725 0.32435 0.36765 -1.15538 0.34210 0.38769 -0.58601 0.41027 -2.54803 -0.73930 -0.72553 -0.38164 1.40791 0.25925 -0.59914 0.23183 0.39852 -0.79467 0.24048 -0.17583 -0.27319 -0.35047 0.26726 -0.30323 -0.69681 1.47936 2.02718 -2.52950 0.12379 -0.95115 0.06201 0.49421 0.54281 -0.93399 0.43695 0.28533 -0.05073 0.36380 -0.18067 -0.29920 -1.19404 0.42971 -1.98120 1.57527 0.43265 0.15373 0.65258 0.53488 -0.88318 -0.69389 -2.91354 1.69212 2.67207 -0.50923 -0.00323 0.10867 -0.00096 0.03100 -0.26887 -0.08944 0.01113 -0.09951 -0.13389 -0.02430 -0.03808 -0.00254 0.07084 -0.05319 -0.05505 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00046 -0.00006 -0.00011 -0.00020 -0.00032 -0.00046 0.00009 0.00000 0.00002 0.00044 0.02931 -0.00839 0.01772 0.02069 0.06915 -0.03139 -0.04880 -0.06515 -0.08177 0.08019 -0.00595 0.00458 -0.00373 -0.17684 -0.00803 0.07371 -0.08254 -0.00184 0.01230 0.04055 0.16880 0.00618 0.04091 -0.00997 0.02585 -0.00100 -0.00053 -0.00353 0.00732 0.00170 -0.00225 -0.00212 -0.06898 -0.00803 0.00422 -0.02122 -0.01222 0.00119 0.00450 0.01012 0.04112 0.03900 0.01462 0.04545 0.02615 0.02309 -0.01161 0.01819 0.12197 -0.08261 0.00245 -0.03581 0.01830 0.01519 0.07302 0.00366 -0.04198 0.02933 -0.01004 -0.08842 0.13130 -0.02234 0.02400 0.02664 -0.02252 -0.02864 -0.07183 -0.00157 -0.06858 0.03768 -0.03721 -0.00340 0.02150 0.03021 -0.10517 0.01248 -0.03371 -0.15654 -0.01089 0.01302 -0.05006 0.00294 -0.01130 -0.03297 0.00142 -0.04346 -0.03318 -0.08864 -0.13979 -0.00338 0.18981 0.06327 0.23994 0.02081 0.08365 -0.29416 0.21727 0.34376 0.54451 -0.78259 0.30055 0.11734 0.78248 -0.73182 0.00707 0.00025 -0.01114 -0.01599 0.00689 0.03962 0.02384 0.00043 0.01121 -0.00802 -0.00168 -0.00026 0.00061 -0.01544 0.00069 0.00729 0.00014 0.00076 0.00113 -0.00063 0.00020 0.00326 -0.00095 0.00207 -0.00047 0.00161 0.00376 0.00000 0.00001 0.00075 -0.00657 -0.01024 -0.00548 0.00076 -0.00226 -0.01028 0.00478 0.00258 0.00869 -0.01721 0.02054 -0.00459 0.00346 -0.00940 -0.09426 0.00244 0.06973 -0.08730 -0.00646 0.02882 0.05283 0.13989 0.00915 0.03681 -0.02995 0.02965 -0.00254 0.00142 -0.00743 0.01304 0.01234 -0.00430 -0.01561 -0.32026 -0.06217 0.00598 -0.12187 -0.12243 0.03081 0.04421 0.10222 0.38090 0.79052 -0.02564 0.17351 -0.00844 0.08570 0.17167 0.21708 0.76059 -0.51026 0.75179 -0.64140 -0.21130 0.13397 0.67091 0.11362 -0.72360 0.82049 -0.35984 -0.62080 2.44275 -0.61142 -0.80903 1.39548 -0.25111 0.17629 -0.42487 -0.18279 -0.51890 0.72863 0.18736 -0.27715 0.43041 0.38238 -0.51346 -0.49204 0.06293 -3.07988 -1.27292 -0.29204 1.58607 -0.04017 -0.33914 0.06624 1.09164 -0.28344 0.18010 -0.09810 -0.04731 0.05891 -0.75871 -0.87586 -1.35875 0.80140 -1.50107 0.96134 -0.47464 -0.58442 -1.24912 2.36827 -0.84720 -0.45986 -2.50988 2.50151 -0.49595 -0.00075 -0.08310 0.06143 -0.08182 -0.27836 -0.09099 -0.03360 -0.09692 0.12990 0.05035 -0.02060 0.01148 0.06773 -0.05788 -0.05696 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 17 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21219 0.76841 1.26138 1.28079 1.12231 0.45290 0.47274 0.33002 0.03027 0.02522 0.02133 0.74381 1.22406 0.97422 1.01010 1.08628 0.92283 1.78324 1.80340 1.80249 0.22824 0.22693 0.22761 0.68274 0.93561 0.91743 0.52421 0.95056 0.96616 1.13219 0.85948 0.93667 0.88939 1.01926 1.16790 1.29392 0.17741 0.31243 0.44351 1.17437 0.81404 0.77817 0.24414 0.77978 0.96724 0.82888 -0.04264 -0.09475 0.17660 1.17433 0.81419 0.74756 0.58701 0.85977 0.80870 0.95472 0.01653 0.07439 0.19215 1.17428 0.81412 0.74984 0.50619 0.93033 0.92675 0.80359 0.03619 0.13891 0.26888 1.17431 0.81410 0.75142 0.52698 0.92141 0.93626 0.78900 0.04091 0.16783 0.23559 1.17435 0.81410 0.72265 0.83785 0.86474 0.92920 0.84151 0.12918 0.24725 0.17065 1.17435 0.81404 0.75159 0.51678 0.92242 0.93256 0.77655 0.00525 0.08713 0.21767 1.17436 0.81409 0.75449 0.49587 0.92793 0.92572 0.77701 0.02177 0.05177 0.22505 1.17433 0.81402 0.75068 0.61200 0.79578 0.95953 0.85823 -0.06197 0.03456 0.24881 0.51611 0.25679 0.51738 0.24227 0.51966 0.22711 0.51413 0.22450 0.51112 0.20967 0.51046 0.19430 0.51621 0.23137 0.51550 0.22785 -0.7630 2.0642 -1.9360 2.9311 -93.3046 -73.2686 -81.4399 -7.4343 6.4339 1.0709 -10.6336 9.4025 1.2311 -7.4343 6.4339 1.0709 63.9093 5.6313 -14.2008 23.5530 17.8451 -25.1545 6.1886 1.7830 -4.4568 5.6785 -5126.1545 -373.5739 -179.4124 -139.7925 139.1872 -80.3509 15.6361 75.9225 2.8849 -832.2529 -801.9403 -99.9287 -14.0006 25.3112 -18.0514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.4419999999999 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.017765 0.000000 3.353951 6.030919 0.000000 4.584054 4.630003 1.404816 0.000000 2.952782 6.908068 1.464988 2.455563 0.000000 5.396080 4.116015 2.498247 1.417186 2.892249 0.000000 5.363649 4.108813 2.382114 1.417370 3.725216 2.458321 0.000000 2.023141 8.317749 2.410585 3.727854 1.518981 4.387497 4.782575 0.000000 6.706644 2.796498 3.766276 2.447689 4.306433 1.415115 2.830629 5.795135 0.000000 6.676191 2.798278 3.687430 2.447771 4.901334 2.838042 1.407628 6.095139 2.457578 0.000000 7.240437 1.825518 4.205979 2.804487 5.114550 2.434867 2.429802 6.501009 1.405003 1.411119 0.000000 3.932700 6.902541 2.117803 2.776749 1.113261 2.880631 4.094929 2.149966 4.236215 5.136278 5.174158 0.000000 3.048970 6.829521 2.126368 2.735068 1.108002 2.818226 4.052608 2.181076 4.165657 5.079839 5.106338 1.806240 0.000000 5.263321 4.961408 2.797769 2.198259 2.599273 1.093665 3.459278 4.104681 2.164936 3.931512 3.418476 2.394032 2.336435 0.000000 5.152321 4.980911 2.561901 2.168595 4.023320 3.440397 1.093749 4.774533 3.924177 2.182737 3.431021 4.519901 4.490655 4.354960 0.000000 2.543928 9.075501 3.378018 4.593125 2.173258 5.018403 5.758070 1.100641 6.430476 7.018191 7.285680 2.448140 2.584130 4.517882 5.831200 0.000000 2.548242 8.543732 2.578585 3.946547 2.178355 4.810149 4.795803 1.099872 6.174003 6.157976 6.725773 2.585387 3.096331 4.686615 4.608290 1.813385 0.000000 7.457425 2.926494 4.669715 3.441417 4.970291 2.180481 3.924455 6.488073 1.093849 3.446738 2.174355 4.770653 4.697390 2.490588 5.018023 6.993410 6.952100 0.000000 7.409462 2.927858 4.557678 3.441805 5.864993 3.931562 2.176234 6.958038 3.445867 1.093545 2.180189 6.138948 6.084142 5.024975 2.524896 7.930852 6.927893 4.346080 0.000000 2.5908373 0.1868024 0.1819048 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3655 NPrTT= 17817 LenC2= 3397 LenP2D= 11666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 7.62D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -857.520820478913 -857.569457422523 -0.048636943609 -857.682207141434 -0.112749718911 -857.680192290807 0.002014850627 -857.687250312609 -0.007058021803 -857.689942347454 -0.002692034845 -857.689961117749 -0.000018770295 -857.689963130712 -0.000002012963 -857.689963203969 -0.000000073257 -857.689963232594 -0.000000028625 -857.689963235039 -0.000000002445 -857.689963235131 -0.000000000092 -857.689963235148 -0.000000000017 -857.689963235167 -0.000000000019 -857.689963235 14 8.463432867410e+02 -3.246813093994e+03 9.265214238229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473603. IVT= 75153 IEndB= 75153 NGot= 4160749568 MDV= 4118533626 LenX= 4118533626 LenY= 4118514960 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.00182515e-01 8.12132937e-01 -7.61691933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016149651 -0.010053542 0.016719360 0.047186890 0.003866341 -0.001922778 -0.020120575 -0.029475178 -0.003378812 0.009547073 0.008942621 0.001043162 -0.014056874 0.012198999 -0.002651840 0.008566551 0.013941957 0.002364727 -0.002597405 -0.013676459 -0.000305206 0.006617429 -0.000374894 -0.006377263 0.003412222 0.009032268 0.001381016 0.001930866 -0.009991096 -0.000559589 -0.028295470 -0.000603655 0.001165284 0.006273320 0.004750604 -0.005405683 -0.002398492 0.007611472 0.003884126 -0.004676967 0.003079457 0.000658157 -0.004122073 -0.003577076 -0.000450110 -0.001200325 0.005560290 -0.001366676 0.002210572 -0.001881601 -0.004488656 0.003890873 0.003976872 0.000585851 0.003982034 -0.003327380 -0.000895070 0.047186890 0.010763875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.705502337386 -857.705518642284 -0.000016304898 -857.705518251236 0.000000391049 -857.705518831991 -0.000000580755 -857.705518837386 -0.000000005395 -857.705518842626 -0.000000005240 -857.705518842757 -0.000000000131 -857.705518842774 -0.000000000018 -857.705518842775 0.000000000000 -857.705518843 9 8.455915377656e+02 -3.218371281988e+03 9.127979233864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473603. IVT= 75153 IEndB= 75153 NGot= 4160749568 MDV= 4118533626 LenX= 4118533626 LenY= 4118514960 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= 9180 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 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.702363 -18.808513 -9.984614 -9.981255 -9.969389 -9.967392 -9.929108 -9.927435 -9.926864 -9.921341 -9.181373 -7.007154 -6.993333 -6.993125 -0.987474 -0.812399 -0.773721 -0.757776 -0.705329 -0.696591 -0.659119 -0.595382 -0.566247 -0.543527 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0.00261 -0.00744 -0.00155 0.00103 -0.00173 0.00075 -0.22627 -0.04838 -0.08589 -0.14924 0.03362 0.01419 0.08127 0.10193 0.37299 0.31029 0.82986 -0.18040 -0.02099 0.05319 0.03642 0.17337 0.68640 0.52275 -0.84841 -0.15646 0.02103 -0.64720 0.35913 0.18983 -0.90148 0.50501 0.10197 0.46560 2.14059 -0.44072 -0.83001 1.65605 0.43380 -0.21377 -0.13641 -0.61209 0.14533 0.43771 0.47535 0.41350 1.04042 -0.09494 0.10090 0.22736 0.11514 0.15643 3.31498 -1.10332 0.99697 -0.11635 -0.01245 0.16132 1.05215 0.05458 -0.12143 -0.09262 0.09077 0.04663 -0.40438 0.78887 -1.50041 1.48775 -0.72843 -0.31545 -1.01336 -0.61928 0.51742 2.27123 0.03329 -2.19554 1.86868 2.57772 -0.38569 -0.00007 -0.08885 0.05721 -0.09342 -0.27372 -0.08843 -0.03715 -0.08145 -0.13161 0.03114 -0.02005 0.00300 0.07647 -0.04543 -0.05575 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 17 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21392 0.76919 1.31025 1.24866 1.09190 0.51401 0.45707 0.32626 0.03014 0.02573 0.02280 0.74383 1.22403 0.97453 1.01050 1.08695 0.92877 1.78222 1.80320 1.80216 0.22892 0.22730 0.22794 0.66195 0.92879 0.90949 0.57590 0.97150 0.97565 1.13233 0.85934 0.94504 0.90892 0.99207 1.13175 1.30729 0.19538 0.31993 0.46147 1.17446 0.81408 0.77769 0.28811 0.76273 0.95560 0.81456 -0.04651 -0.10124 0.19154 1.17440 0.81419 0.74753 0.60208 0.82235 0.79581 0.97564 0.00514 0.07991 0.19850 1.17432 0.81418 0.74811 0.51829 0.91408 0.91581 0.80716 0.04029 0.12531 0.27346 1.17435 0.81413 0.75172 0.54664 0.91068 0.92747 0.78744 0.04562 0.15413 0.23847 1.17442 0.81413 0.72355 0.84239 0.88419 0.90071 0.81282 0.13065 0.21608 0.18884 1.17438 0.81408 0.75219 0.53483 0.90712 0.93101 0.77570 0.01247 0.07608 0.22553 1.17439 0.81412 0.75524 0.51346 0.91838 0.92389 0.77088 0.03300 0.06008 0.22078 1.17448 0.81403 0.74776 0.64552 0.74817 0.94765 0.84456 -0.03695 -0.01160 0.24423 0.50999 0.26874 0.50997 0.24918 0.51584 0.23561 0.51014 0.22999 0.50780 0.22093 0.50607 0.19816 0.51153 0.23519 0.51129 0.23105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O C C C C C C C C H H H H H H H H -0.009934 -0.063611 -0.253524 0.368985 -0.215553 -0.331009 -0.350635 -0.687780 -0.203396 -0.184224 -0.117855 0.221269 0.240849 0.248558 0.259877 0.271264 0.295769 0.253286 0.257664 0.00000 -6.31078630e-01 9.44164391e-01 -6.82464525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6040 2.3998 -1.7347 3.3677 -92.5820 -72.9170 -82.8673 -8.6044 5.8118 0.1013 -9.7932 9.8717 -0.0785 -8.6044 5.8118 0.1013 26.2306 15.6854 -31.9821 19.9855 26.1195 -38.9225 2.5887 4.2958 -10.8551 5.8222 -5204.2729 -398.3304 -236.8552 -176.4778 106.6396 -93.6656 25.4178 13.0810 14.1393 -846.4213 -839.3844 -114.4719 -8.9351 7.1458 -16.9217 0 -857.7055188 4.365E-9 3.555E-5 -7.2810147,7.3393827,-0.058368,-6.3971689,4.3209009,0.0753117 C01 [X(C8H8Br1Cl1O1)] -0.6310786 0.9441644 -0.6824645 @ -0.000017491 -0.000027313 0.000039224 -0.000003416 0.000007378 0.000000219 -0.000076583 -0.000038235 -0.000007632 0.000088623 0.000045389 -0.000000642 -0.000035375 -0.000025113 0.000037733 0.000108422 0.000057718 0.000027046 -0.000035154 -0.000027511 0.000003343 0.000062829 -0.000000817 -0.000072004 -0.000097118 0.000010749 -0.000013376 0.000019679 0.000018223 0.000003617 -0.000000664 -0.000049080 -0.000016086 0.000015235 -0.000001549 -0.000032812 -0.000012091 0.000019106 -0.000009967 -0.000043598 -0.000028906 -0.000010308 -0.000007876 0.000009171 0.000001685 0.000025100 0.000013917 0.000036385 -0.000015916 0.000023618 0.000008725 0.000023188 -0.000011361 -0.000001909 0.000002207 0.000004614 0.000006759 227.4419999999999 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000074854 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.4419999999999 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15076.inp" -scrdir="/scratch/" chk=000074854-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 000074854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000051 0.014411 0.005260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.2763066241 135 303 135 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.4419999999999 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.017765 0.000000 3.353951 6.030918 0.000000 4.584055 4.630003 1.404815 0.000000 2.952783 6.908068 1.464988 2.455562 0.000000 5.396080 4.116016 2.498247 1.417187 2.892249 0.000000 5.363649 4.108812 2.382113 1.417369 3.725215 2.458321 0.000000 2.023141 8.317750 2.410585 3.727853 1.518982 4.387497 4.782575 0.000000 6.706644 2.796498 3.766276 2.447689 4.306432 1.415115 2.830628 5.795136 0.000000 6.676191 2.798278 3.687430 2.447771 4.901333 2.838042 1.407628 6.095139 2.457578 0.000000 7.240438 1.825518 4.205978 2.804487 5.114549 2.434868 2.429801 6.501009 1.405003 1.411119 0.000000 3.932700 6.902542 2.117802 2.776749 1.113260 2.880631 4.094929 2.149966 4.236215 5.136278 5.174158 0.000000 3.048970 6.829520 2.126367 2.735068 1.108003 2.818225 4.052607 2.181077 4.165656 5.079839 5.106338 1.806240 0.000000 5.263322 4.961408 2.797769 2.198259 2.599273 1.093664 3.459278 4.104682 2.164936 3.931512 3.418476 2.394033 2.336435 0.000000 5.152321 4.980910 2.561901 2.168595 4.023320 3.440398 1.093749 4.774533 3.924176 2.182737 3.431020 4.519901 4.490655 4.354960 0.000000 2.543929 9.075501 3.378019 4.593125 2.173258 5.018403 5.758070 1.100642 6.430476 7.018191 7.285680 2.448140 2.584131 4.517883 5.831201 0.000000 2.548242 8.543732 2.578586 3.946547 2.178355 4.810149 4.795803 1.099872 6.174003 6.157976 6.725773 2.585387 3.096331 4.686615 4.608290 1.813386 0.000000 7.457425 2.926495 4.669715 3.441417 4.970291 2.180481 3.924454 6.488073 1.093850 3.446739 2.174356 4.770654 4.697390 2.490587 5.018023 6.993411 6.952101 0.000000 7.409463 2.927858 4.557679 3.441806 5.864993 3.931564 2.176234 6.958039 3.445867 1.093546 2.180189 6.138949 6.084143 5.024975 2.524896 7.930853 6.927893 4.346081 0.000000 C8H8BrClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.4419999999999 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrClOC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.5908371 0.1868024 0.1819048 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= 3655 NPrTT= 17817 LenC2= 3397 LenP2D= 11666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 7.62D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -857.555930500966 -857.594676669751 -0.038746168784 -857.698730757733 -0.104054087982 -857.699367005938 -0.000636248205 -857.705109520927 -0.005742514989 -857.705512425006 -0.000402904078 -857.705538490927 -0.000026065921 -857.705541866415 -0.000003375488 -857.705542011835 -0.000000145421 -857.705542031491 -0.000000019656 -857.705542034551 -0.000000003060 -857.705542034603 -0.000000000052 -857.705542034619 -0.000000000015 -857.705542035 13 8.455914458937e+02 -3.218371138158e+03 9.127978436060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473553. IVT= 75103 IEndB= 75103 NGot= 939524096 MDV= 897308204 LenX= 897308204 LenY= 897289538 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43404330. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 2.73D+02 1.14D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 7.89D+01 1.80D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 6.15D-01 1.70D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 6.10D-04 3.34D-03. 41 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.21D-07 5.26D-05. 6 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 1.17D-11 4.53D-07. 1 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.93D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.208 0.483 100.414 6.159 -3.742 66.958 269.280 -3.613 198.194 17.835 -16.064 113.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584S Tue Jun 6 12:20:18 2017 -100.70236 -18.80851 -9.98462 -9.98126 -9.96939 -9.96740 -9.92911 -9.92744 -9.92686 -9.92134 -9.18137 -7.00715 -6.99333 -6.99313 -0.98747 -0.81240 -0.77372 -0.75778 -0.70533 -0.69659 -0.65912 -0.59539 -0.56625 -0.54353 -0.50663 -0.45377 -0.44632 -0.44150 -0.41916 -0.40024 -0.39521 -0.38850 -0.36753 -0.34905 -0.34285 -0.33842 -0.31416 -0.30095 -0.26902 -0.26711 -0.24908 -0.24571 -0.24556 -0.20332 -0.06409 -0.05558 -0.04129 -0.01536 0.03427 0.03629 0.03773 0.05209 0.08661 0.08858 0.09908 0.11524 0.13766 0.14049 0.14670 0.14921 0.16606 0.17050 0.17614 0.20086 0.22019 0.22505 0.25299 0.27487 0.28387 0.28560 0.29798 0.30115 0.31316 0.32336 0.34477 0.35053 0.35806 0.37206 0.37501 0.38509 0.39050 0.40769 0.41258 0.41978 0.42808 0.44302 0.45548 0.46503 0.48193 0.48784 0.50148 0.53535 0.60011 0.61282 0.61820 0.63731 0.68085 0.68613 0.73448 0.77694 0.80435 0.81751 0.86369 0.88377 0.89914 0.93534 0.95477 0.96281 1.02053 1.03622 1.05533 1.07857 1.09006 1.15175 1.16406 1.20223 1.25669 1.30508 1.44607 1.77218 5.87543 5.90595 5.90990 6.25298 8.80193 22.24817 22.45784 22.49409 22.55343 22.58123 22.60468 22.67148 22.75493 41.54665 217.70293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O C C C C C C C C H H H H H H H H -0.009948 -0.063620 -0.253521 0.369026 -0.215600 -0.331026 -0.350631 -0.687765 -0.203421 -0.184251 -0.117827 0.221276 0.240864 0.248568 0.259879 0.271260 0.295768 0.253296 0.257672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O C C C C C C C C -0.009948 -0.063620 -0.253521 0.369026 0.246540 -0.082458 -0.090752 -0.120737 0.049875 0.073421 -0.117827 0.00000 5.45630422e-01 1.13109852e+00 4.22752049e-01 1.67208012e+02 4.83324320e-01 1.00413974e+02 6.15941485e+00 -3.74181276e+00 6.69583724e+01 -0.0009 0.0014 0.0018 1.8670 4.9597 11.0663 27.2835 46.2138 84.6337 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 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|A|A|A|A|A|A|A|A|A 27.2699 46.1473 84.6331 124.3541 146.4843 244.0615 261.5164 316.4453 330.5623 406.7762 416.1814 471.0423 499.0623 545.7224 619.3571 636.0384 697.1090 759.6493 800.6018 824.9885 865.5622 926.2537 953.0811 957.1336 989.9518 991.2956 1071.9570 1077.7049 1110.0864 1165.6441 1176.5428 1214.2134 1222.5959 1280.3978 1290.9608 1364.8857 1381.6846 1405.1833 1428.6392 1458.7552 1477.8844 1585.6602 1605.6200 2935.5555 3017.6948 3064.3730 3149.0513 3156.6087 3161.4220 3175.8259 3181.3972 13.8080 5.1300 7.7037 4.4668 9.3460 2.3442 6.2442 6.6153 6.2732 3.6562 3.0274 5.3382 2.7194 4.1105 6.3256 5.6406 3.4569 3.4664 1.3088 1.5298 2.5515 1.3480 1.4558 1.9126 1.7441 3.9617 2.5389 2.4996 1.3182 1.2101 1.1721 1.3262 3.0637 1.1852 1.2662 2.5056 1.9789 3.7151 1.1160 1.1945 1.9936 7.3383 6.6725 1.0611 1.0989 1.0579 1.1099 1.0877 1.0886 1.0966 1.0978 0.0060 0.0064 0.0325 0.0407 0.1182 0.0823 0.2516 0.3903 0.4039 0.3564 0.3089 0.6979 0.3991 0.7213 1.4297 1.3444 0.9898 1.1786 0.4943 0.6135 1.1263 0.6814 0.7791 1.0324 1.0070 2.2937 1.7189 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