Gaussian 09 GINC-KIMIK2027 CBGUSER 000139052 EM64L-G09RevD.01 12-Jul-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 271.91459999999995 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31560.inp" -scrdir="/scratch/" chk=000139052.chk nprocshared=4 mem=7GB #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 000139052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 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 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 (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 3 3 3 6 6 6 7 7 7 8 8 9 9 8 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 1.948 1.948 1.4528 1.4529 1.766 1.7781 1.5124 1.0952 1.0956 1.5125 1.0951 1.0955 1.0937 1.0937 1.0936 1.0936 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 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 1 1 1 6 6 14 2 2 2 7 7 16 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 120.6213 108.207 107.5783 108.2012 107.5726 103.3306 112.7758 107.4732 106.8895 110.9419 110.4386 108.1123 112.7765 107.3293 106.7513 111.033 110.5286 108.2032 111.0024 106.2681 106.7335 111.9949 111.8301 108.7188 110.9966 106.2873 106.7484 111.9787 111.8212 108.7184 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 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 61.4875 -175.9263 -60.0654 -70.7805 51.8057 167.6666 175.3579 -62.0559 53.805 -70.3217 52.2791 168.1065 61.0388 -176.3604 -60.5331 175.3541 -62.0451 53.7823 -176.9148 -58.3148 64.0058 62.4634 -178.9366 -56.6159 -57.3945 61.2055 -176.4739 -176.9226 -58.313 63.9888 62.5753 -178.815 -56.5132 -57.5153 61.0944 -176.6038 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 92 102 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 17 17 17 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= 2628 NPrTT= 12117 LenC2= 2580 LenP2D= 8744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 4.38D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00599 0.00601 0.00726 0.04076 0.04546 0.04598 0.04874 0.05467 0.05682 0.06048 0.06055 0.06441 0.07805 0.07821 0.07919 0.10467 0.11085 0.11366 0.11984 0.15566 0.15999 0.16000 0.16004 0.16099 0.17023 0.17407 0.20731 0.22027 0.22283 0.22423 0.23224 0.28356 0.31123 0.31538 0.34173 0.34212 0.34223 0.34284 0.34390 0.34395 0.34397 0.37013 0.63290 0.94673 RFO step: Lambda=-2.79151181D-07. 1 2 3 0.00170158 0.00000161 0.00000000 0.00000416 0.00000407 0.00000407 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 A26 A27 A28 A29 A30 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 3.83694 3.83684 3.09202 3.09227 3.73749 3.73673 2.86286 2.07943 2.08085 2.86295 2.07942 2.08090 2.07759 2.07738 2.07755 2.07737 2.11420 1.87136 1.88097 1.88027 1.87129 1.82585 1.86934 1.81334 1.82310 1.99335 1.98045 1.96438 1.86971 1.81312 1.82354 1.99359 1.98009 1.96401 1.88235 1.84749 1.84361 1.96673 1.97148 1.94232 1.88236 1.84774 1.84356 1.96669 1.97157 1.94208 0.96834 3.08383 -1.13727 -1.33320 0.78228 2.84437 2.96274 -1.20496 0.85713 -1.34481 0.77101 2.83277 0.95718 3.07300 -1.14843 2.95075 -1.21661 0.84515 -3.11061 -1.07789 1.14191 1.17505 -3.07541 -0.85562 -1.10816 0.92457 -3.13883 -3.10898 -1.07598 1.14353 1.17659 -3.07359 -0.85408 -1.10596 0.92705 -3.13663 -0.00003 -0.00003 0.00005 0.00003 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00015 -0.00015 -0.00097 -0.00100 -0.00031 -0.00020 -0.00023 -0.00040 -0.00020 -0.00021 -0.00024 -0.00027 -0.00025 -0.00026 -0.00024 0.00027 0.00019 0.00017 0.00006 -0.00050 0.00052 -0.00022 -0.00076 -0.00002 -0.00004 0.00045 0.00074 -0.00029 -0.00082 0.00000 -0.00007 0.00037 -0.00010 -0.00046 -0.00041 0.00014 0.00023 0.00048 -0.00014 -0.00047 -0.00045 0.00019 0.00027 0.00047 0.00324 0.00336 0.00343 0.00325 0.00337 0.00344 0.00333 0.00344 0.00351 0.00302 0.00323 0.00315 0.00288 0.00309 0.00301 0.00285 0.00307 0.00299 0.00127 0.00073 0.00170 0.00123 0.00069 0.00167 0.00065 0.00011 0.00108 0.00142 0.00087 0.00191 0.00131 0.00076 0.00180 0.00084 0.00029 0.00133 0.00015 0.00018 0.00019 0.00019 0.00046 0.00080 0.00024 0.00019 0.00025 0.00027 0.00019 0.00022 0.00022 0.00024 0.00023 0.00022 0.00019 -0.00011 0.00015 0.00017 0.00013 -0.00069 0.00005 0.00011 0.00056 0.00002 -0.00008 -0.00054 -0.00020 0.00014 0.00055 0.00003 -0.00001 -0.00042 0.00010 0.00042 0.00034 -0.00012 -0.00015 -0.00049 0.00012 0.00041 0.00037 -0.00016 -0.00017 -0.00047 -0.00429 -0.00419 -0.00451 -0.00458 -0.00448 -0.00480 -0.00448 -0.00438 -0.00469 -0.00420 -0.00420 -0.00438 -0.00376 -0.00375 -0.00393 -0.00383 -0.00382 -0.00400 -0.00053 -0.00003 -0.00093 -0.00071 -0.00020 -0.00111 0.00013 0.00064 -0.00027 -0.00068 -0.00020 -0.00112 -0.00074 -0.00026 -0.00118 -0.00014 0.00034 -0.00058 0.00016 0.00020 0.00003 0.00003 -0.00051 -0.00020 -0.00008 -0.00001 0.00001 -0.00013 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 0.00017 0.00033 0.00033 0.00019 -0.00118 0.00056 -0.00011 -0.00020 0.00000 -0.00012 -0.00010 0.00054 -0.00015 -0.00027 0.00003 -0.00007 -0.00007 0.00000 -0.00004 -0.00007 0.00002 0.00008 -0.00001 -0.00002 -0.00006 -0.00008 0.00004 0.00010 0.00000 -0.00105 -0.00084 -0.00108 -0.00133 -0.00112 -0.00136 -0.00114 -0.00093 -0.00117 -0.00119 -0.00097 -0.00122 -0.00088 -0.00067 -0.00092 -0.00097 -0.00075 -0.00100 0.00074 0.00070 0.00078 0.00052 0.00048 0.00056 0.00078 0.00074 0.00082 0.00074 0.00067 0.00079 0.00056 0.00050 0.00061 0.00070 0.00064 0.00075 3.83711 3.83705 3.09205 3.09230 3.73699 3.73653 2.86278 2.07942 2.08086 2.86282 2.07941 2.08091 2.07757 2.07735 2.07754 2.07732 2.11415 1.87153 1.88130 1.88060 1.87148 1.82467 1.86990 1.81323 1.82290 1.99335 1.98032 1.96429 1.87025 1.81296 1.82326 1.99362 1.98002 1.96394 1.88235 1.84745 1.84354 1.96675 1.97156 1.94231 1.88234 1.84768 1.84349 1.96672 1.97167 1.94208 0.96729 3.08299 -1.13835 -1.33454 0.78116 2.84301 2.96160 -1.20590 0.85596 -1.34600 0.77004 2.83154 0.95630 3.07233 -1.14935 2.94979 -1.21736 0.84414 -3.10987 -1.07719 1.14268 1.17557 -3.07493 -0.85506 -1.10738 0.92531 -3.13801 -3.10825 -1.07530 1.14432 1.17715 -3.07309 -0.85347 -1.10526 0.92768 -3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000016 0.005509 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751870e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 6 6 6 7 7 7 8 8 9 9 8 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 2.0304 2.0304 1.6362 1.6364 1.9778 1.9774 1.515 1.1004 1.1011 1.515 1.1004 1.1012 1.0994 1.0993 1.0994 1.0993 -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 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 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 1 1 1 6 6 14 2 2 2 7 7 16 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 121.135 107.2213 107.7714 107.7314 107.217 104.6136 107.1052 103.8968 104.4561 114.2107 113.4713 112.5508 107.1264 103.8839 104.4811 114.2244 113.4511 112.5294 107.851 105.8533 105.6309 112.6853 112.9573 111.2867 107.8511 105.8677 105.6285 112.6828 112.9626 111.2731 -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 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 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 55.4821 176.6903 -65.1607 -76.387 44.8212 162.9703 169.7526 -69.0392 49.1098 -77.0519 44.1756 162.3057 54.8422 176.0697 -65.8002 169.0657 -69.7068 48.4233 -178.225 -61.7585 65.4263 67.3253 -176.2083 -49.0234 -63.4928 52.9737 -179.8414 -178.1317 -61.6489 65.5195 67.4134 -176.1038 -48.9354 -63.3669 53.1159 -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 0 271.91459999999995 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.400333 0.000000 4.499874 4.511433 0.000000 4.925778 5.025319 1.452841 0.000000 5.030002 4.920995 1.452906 2.524290 0.000000 2.862526 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21362 0.77125 1.10543 1.18044 1.37490 0.31873 0.37431 0.54417 0.02239 0.02012 0.02143 1.21358 0.77116 1.10442 1.18174 1.37472 0.31814 0.37574 0.54452 0.02251 0.02019 0.02156 0.74091 1.22757 0.97451 1.00721 1.15271 0.41118 1.80013 1.79999 1.80052 0.20858 0.20843 0.20694 0.75213 0.74610 0.76114 0.49910 0.39023 0.16675 1.13253 0.85909 0.95241 1.03818 1.24173 1.16550 1.00272 0.48631 0.41536 0.30525 1.13253 0.85909 0.95240 1.03818 1.24112 1.16552 1.00328 0.48604 0.41539 0.30557 1.17415 0.81408 0.72533 0.69935 0.85429 0.90647 0.98260 0.03178 0.13378 0.20933 1.17416 0.81408 0.72496 0.70001 0.85136 0.90443 0.98061 0.03502 0.13458 0.21026 1.17429 0.81422 0.71564 0.83142 0.78033 0.86321 1.00371 0.06043 0.14581 0.30550 1.17429 0.81422 0.71587 0.83076 0.78000 0.86332 1.00367 0.06018 0.14574 0.30526 0.50450 0.21055 0.50484 0.21724 0.50497 0.21170 0.50534 0.21857 0.50768 0.17207 0.50862 0.17462 0.50771 0.17223 0.50868 0.17477 -0.0935 2.8074 0.0032 2.8090 -87.7381 -85.1105 -86.6208 -0.0092 -0.5468 -0.0007 -1.2483 1.3793 -0.1310 -0.0092 -0.5468 -0.0007 -0.6614 -44.0265 0.0056 -0.1600 -37.1667 -0.0020 -0.0586 -7.4745 -0.0010 0.8209 -4230.0172 -507.9063 -244.7889 -0.5558 0.0096 -0.1804 0.0042 -3.3188 0.0065 -719.2301 -718.7356 -132.7302 -0.0049 -0.8845 -0.0197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.91459999999995 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.830023 0.000000 4.690967 4.690753 0.000000 5.121553 5.318848 1.636227 0.000000 5.312292 5.116657 1.636359 2.850210 0.000000 2.881593 5.987629 1.977797 2.916352 2.925862 0.000000 5.989211 2.881584 1.977395 2.926155 2.916033 3.129727 0.000000 2.030423 7.319204 2.823005 3.229523 3.464122 1.514961 4.444116 0.000000 7.319128 2.030370 2.823071 3.472271 3.223173 4.443109 1.515008 5.601075 0.000000 3.154044 5.978167 2.483532 3.788231 2.952710 1.100387 3.294365 2.207542 4.580581 0.000000 3.106190 5.879930 2.492294 3.109857 3.783201 1.101140 3.114192 2.199194 4.561042 1.831045 0.000000 5.990657 3.155107 2.482974 2.948499 3.787560 3.300860 1.100382 4.590080 2.207745 3.678475 2.921609 0.000000 5.872655 3.104680 2.492316 3.782105 3.115331 3.108591 1.101166 4.555105 2.199010 2.909400 3.145278 1.830833 0.000000 2.559477 7.531329 3.023485 2.830013 3.891752 2.188271 4.694503 1.099412 5.766955 3.127444 2.543204 4.675411 5.034181 0.000000 2.556147 7.647338 3.063396 3.605954 3.155847 2.191515 4.850343 1.099304 5.829310 2.536834 3.124893 5.206875 4.917720 1.815130 0.000000 7.521877 2.559628 3.022618 3.900932 2.822087 4.688337 2.188267 5.759211 1.099393 4.661308 5.035324 3.127511 2.543703 6.039156 5.784685 0.000000 7.655349 2.556058 3.064621 3.167724 3.597128 4.854141 2.191615 5.836181 1.099294 5.202312 4.927460 2.536704 3.124815 5.799816 6.085130 1.814958 0.000000 1.7950066 0.1470228 0.1413464 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= 115 115 115 115 115 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2628 NPrTT= 12117 LenC2= 2567 LenP2D= 8501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 6.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -731.366121119038 -731.322488469549 0.043632649489 -731.699126945599 -0.376638476050 -731.735115396007 -0.035988450408 -731.791328323960 -0.056212927953 -731.793239536860 -0.001911212899 -731.793385025704 -0.000145488844 -731.793392642516 -0.000007616812 -731.793392711937 -0.000000069422 -731.793393159158 -0.000000447221 -731.793393167720 -0.000000008562 -731.793393168134 -0.000000000414 -731.793393168263 -0.000000000129 -731.793393168268 -0.000000000005 -731.793393168 14 7.131793383894e+02 -2.788795537947e+03 8.066684361232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24036710. IVT= 60344 IEndB= 60344 NGot= 939524096 MDV= 916435462 LenX= 916435462 LenY= 916421565 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.67856576e-02 1.10452492e+00 1.24121458e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.015430403 0.015094850 0.000249119 0.015566729 0.015153080 -0.000244439 0.004649254 0.107631914 -0.000073944 -0.007780504 -0.094883002 -0.161822455 0.007773729 -0.094858743 0.161729686 -0.040711349 0.045420230 0.001182399 0.036769809 0.043249721 -0.001040738 0.008829349 -0.019435419 -0.000052723 -0.009843170 -0.019606505 0.000070946 0.000327397 0.002219211 0.004613007 -0.000140767 0.003224658 -0.004294046 -0.000275720 0.002250597 -0.004722048 0.000208927 0.003290276 0.004421722 0.000904645 -0.002205647 -0.004490236 -0.000281411 -0.002184118 0.004285209 -0.000872518 -0.002184437 0.004507276 0.000306002 -0.002176668 -0.004318737 0.161822455 0.042265052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.870923712053 -731.871050112678 -0.000126400625 -731.871028293321 0.000021819357 -731.871053233482 -0.000024940162 -731.871054017444 -0.000000783962 -731.871054136259 -0.000000118815 -731.871054192838 -0.000000056579 -731.871054194623 -0.000000001785 -731.871054194777 -0.000000000154 -731.871054194780 -0.000000000003 -731.871054194777 0.000000000003 -731.871054195 11 7.115718766521e+02 -2.720361980270e+03 7.739526135103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24033781. IVT= 60344 IEndB= 60344 NGot= 939524096 MDV= 916435462 LenX= 916435462 LenY= 916421565 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= 6786 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 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 -88.300724 -18.777676 -18.777669 -9.985671 -9.985664 -9.983745 -9.983739 -7.893441 -5.913318 -5.911285 -5.910520 -0.978827 -0.888741 -0.793925 -0.791583 -0.738660 -0.719866 -0.647250 -0.597866 -0.575978 -0.482194 -0.477272 -0.472977 -0.445339 -0.414072 -0.410261 -0.407675 -0.380483 -0.376193 -0.375094 -0.361075 -0.273706 -0.272574 -0.266081 -0.264506 -0.258661 -0.253437 -0.249680 -0.243357 -0.120589 -0.082204 -0.078947 -0.045290 -0.012481 -0.004853 0.010251 0.028157 0.030712 0.032709 0.035784 0.044103 0.067607 0.100750 0.103835 0.114749 0.128750 0.135243 0.158631 0.163462 0.174330 0.191570 0.203993 0.243537 0.258002 0.261226 0.264778 0.267498 0.280036 0.290419 0.300174 0.349025 0.371640 0.394843 0.407729 0.440090 0.442562 0.444820 0.450451 0.468440 0.516951 0.544070 0.587832 0.629542 0.703633 0.708018 0.729190 0.758470 0.762253 0.785407 0.854996 0.860399 0.880737 0.960586 0.973815 0.988334 1.017914 1.068233 1.107392 1.127349 1.130313 1.268608 1.322509 1.448423 5.079618 5.095217 5.138007 6.045047 6.460776 7.337952 22.426928 22.458395 22.565596 22.569761 41.389128 41.415554 191.504726 121.097985 29.119699 29.119778 15.958061 15.958644 15.955255 15.955401 18.404696 17.467268 17.473010 17.474452 2.588020 2.850112 1.150857 0.982714 1.317664 1.026583 1.902091 1.347039 2.006750 1.122672 1.396353 0.938990 1.771728 1.588663 1.414532 1.709243 1.072902 1.524379 1.159503 1.182405 0.952694 0.978838 0.892327 0.728689 1.921645 2.093739 2.338510 1.842048 2.131683 2.543119 1.625036 2.307251 2.376448 2.738524 0.656168 0.316277 0.337517 0.306620 0.525256 0.467809 0.804851 0.799884 0.733981 1.121831 1.105423 1.079095 1.207325 1.188746 1.322752 1.651929 1.233940 1.490288 1.305827 1.219872 1.428310 1.288156 1.603501 1.411182 1.311288 2.207215 2.261909 1.261523 1.557886 1.488156 1.096020 1.017018 1.116248 1.452543 2.433838 2.672158 2.649976 2.509654 2.701098 2.583750 2.760607 2.585776 2.468271 2.627762 2.880954 2.999773 3.107282 3.054684 2.876286 2.736197 2.680225 2.511216 2.718360 2.771458 2.687025 2.824169 4.824069 4.857258 13.870123 13.866776 13.384194 4.241446 3.509506 28.462828 57.403774 57.405663 57.378254 57.381972 105.859243 105.856319 495.262244 7.115718766521D+02 PT860.600S 2017-07-12T08:42:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O C C C C H H H H H H H H 0.053202 0.051709 1.145864 -0.599060 -0.599110 -0.531161 -0.529475 -0.694556 -0.693322 0.284952 0.277912 0.283326 0.276091 0.320254 0.316765 0.320059 0.316552 0.00000 -9.98374 -9.98374 -7.89344 -5.91332 -5.91128 -5.91052 -0.97883 -0.88874 -0.79392 -0.79158 -0.73866 -0.71987 -0.64725 -0.59787 -0.57598 -0.48219 -0.47727 -0.47298 -0.44534 -0.41407 -0.41026 -0.40767 -0.38048 -0.37619 -0.37509 -0.36107 -0.27371 -0.27257 -0.26608 -0.26451 -0.25866 -0.25344 -0.24968 -0.24336 -0.12059 -0.08220 -0.07895 -0.04529 -0.01248 -0.00485 0.01025 0.02816 0.03071 0.03271 0.03578 0.04410 0.06761 0.10075 0.10384 0.11475 0.12875 0.13524 0.15863 0.16346 0.17433 0.19157 0.20399 0.24354 0.25800 0.26123 0.26478 0.26750 0.28004 0.29042 0.30017 0.34903 0.37164 0.39484 0.40773 0.44009 0.44256 0.44482 0.45045 0.46844 0.51695 0.54407 0.58783 0.62954 0.70363 0.70802 0.72919 0.75847 0.76225 0.78541 0.85500 0.86040 0.88074 0.96059 0.97381 0.98833 1.01791 1.06823 1.10739 1.12735 1.13031 1.26861 1.32251 1.44842 5.07962 5.09522 5.13801 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21601 0.76927 1.07286 1.19981 1.37122 0.31779 0.41222 0.55368 0.02228 0.02025 0.02288 1.21601 0.76927 1.07308 1.19946 1.37137 0.31795 0.41189 0.55380 0.02228 0.02025 0.02288 0.74107 1.22734 0.97790 1.00588 1.14217 0.60077 1.79766 1.79711 1.79607 0.21045 0.20959 0.20798 0.69357 0.69572 0.70082 0.57271 0.45342 0.24419 1.13288 0.85893 0.97735 1.02728 1.23119 1.13716 0.88574 0.52052 0.45791 0.32893 1.13288 0.85893 0.97731 1.02736 1.23125 1.13545 0.88739 0.52065 0.45708 0.32993 1.17444 0.81406 0.73375 0.73342 0.77990 0.85793 0.97323 0.06816 0.13762 0.22351 1.17444 0.81406 0.73371 0.73358 0.77992 0.85802 0.97332 0.06792 0.13774 0.22344 1.17441 0.81421 0.72492 0.81044 0.74606 0.85610 0.99964 0.06591 0.15031 0.28958 1.17441 0.81421 0.72494 0.81033 0.74621 0.85597 0.99960 0.06607 0.15043 0.28950 0.50344 0.20708 0.50417 0.21654 0.50340 0.20667 0.50420 0.21675 0.50394 0.17717 0.50557 0.18097 0.50390 0.17703 0.50561 0.18108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O C C C C H H H H H H H H 0.021726 0.021765 0.925607 -0.557895 -0.558241 -0.496025 -0.496154 -0.631572 -0.631683 0.289477 0.279293 0.289925 0.279054 0.318889 0.313460 0.319069 0.313306 0.00000 1.14399721e-03 1.25948997e+00 2.51078501e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0029 3.2013 0.0064 3.2013 -89.7110 -85.4359 -87.1232 -0.0045 -0.6520 -0.0298 -2.2877 1.9875 0.3002 -0.0045 -0.6520 -0.0298 0.1818 -36.0375 -0.1650 0.0422 -35.2268 -0.2738 0.0727 -4.3947 -0.1197 0.8379 -4708.0921 -520.6364 -277.7491 -0.6000 15.9671 -0.5109 -0.9378 16.3591 -1.3629 -792.5500 -796.1246 -140.1996 -0.1897 1.9132 -0.2055 0 -731.8710542 5.169E-9 2.588E-5 -1.7008219,1.4776608,0.2231611,-0.0033408,-0.4847684,-0.0221573 C01 [X(C4H8Br2O2S1)] 0.001144 1.25949 0.0025108 @ 0.000023693 -0.000022894 -0.000000754 -0.000022718 -0.000023899 0.000001283 -0.000069633 0.000067314 0.000023132 -0.000030833 -0.000036339 -0.000028901 0.000041436 -0.000017834 0.000017093 0.000076126 -0.000034457 -0.000018354 0.000010288 0.000035956 0.000000028 -0.000048423 0.000034916 -0.000012408 0.000024832 0.000027671 0.000006681 -0.000018409 -0.000007906 0.000009552 0.000013189 0.000008074 0.000017836 0.000007558 -0.000009538 -0.000008404 -0.000013163 -0.000006152 -0.000005699 0.000010477 -0.000000576 -0.000014953 -0.000002132 -0.000008487 0.000006321 -0.000006959 0.000002981 0.000021298 0.000004671 -0.000008830 -0.000013752 271.91459999999995 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000139052 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8Br2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.91459999999995 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6075.inp" -scrdir="/scratch/" chk=000139052-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 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 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 (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| 0.000066 0.000025 0.106920 0.041878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.924497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.9664673307 116 250 116 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.91459999999995 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.830023 0.000000 4.690966 4.690753 0.000000 5.121553 5.318847 1.636226 0.000000 5.312291 5.116657 1.636359 2.850209 0.000000 2.881592 5.987629 1.977797 2.916352 2.925862 0.000000 5.989211 2.881583 1.977395 2.926155 2.916033 3.129727 0.000000 2.030423 7.319204 2.823004 3.229523 3.464121 1.514961 4.444116 0.000000 7.319127 2.030370 2.823071 3.472270 3.223173 4.443108 1.515007 5.601074 0.000000 3.154044 5.978167 2.483532 3.788231 2.952710 1.100387 3.294365 2.207542 4.580581 0.000000 3.106190 5.879930 2.492295 3.109857 3.783202 1.101140 3.114193 2.199194 4.561042 1.831045 0.000000 5.990657 3.155107 2.482974 2.948498 3.787560 3.300860 1.100382 4.590080 2.207745 3.678475 2.921609 0.000000 5.872654 3.104681 2.492316 3.782105 3.115331 3.108591 1.101166 4.555105 2.199011 2.909400 3.145277 1.830833 0.000000 2.559477 7.531329 3.023484 2.830013 3.891752 2.188271 4.694503 1.099412 5.766954 3.127444 2.543204 4.675411 5.034181 0.000000 2.556147 7.647338 3.063395 3.605954 3.155847 2.191515 4.850343 1.099303 5.829309 2.536834 3.124893 5.206875 4.917719 1.815129 0.000000 7.521876 2.559628 3.022619 3.900932 2.822087 4.688337 2.188266 5.759211 1.099392 4.661308 5.035324 3.127510 2.543703 6.039156 5.784685 0.000000 7.655348 2.556058 3.064621 3.167723 3.597128 4.854140 2.191614 5.836181 1.099294 5.202312 4.927460 2.536703 3.124815 5.799815 6.085130 1.814958 0.000000 C4H8Br2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.91459999999995 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:17BrBrSO1O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s3;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.7950067 0.1470228 0.1413464 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= 2628 NPrTT= 12117 LenC2= 2567 LenP2D= 8501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 6.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -731.403926177659 -730.884459109248 0.519467068411 -731.549186531927 -0.664727422679 -731.448158041671 0.101028490255 -731.852424833214 -0.404266791543 -731.868136894837 -0.015712061623 -731.868859926030 -0.000723031193 -731.870778522342 -0.001918596312 -731.871050689903 -0.000272167561 -731.871054406032 -0.000003716130 -731.871054897408 -0.000000491376 -731.871054935918 -0.000000038510 -731.871054938518 -0.000000002600 -731.871054938778 -0.000000000260 -731.871054938804 -0.000000000027 -731.871054939 15 7.115718852872e+02 -2.720362067526e+03 7.739526599691e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24033969. IVT= 60532 IEndB= 60532 NGot= 402653184 MDV= 379564362 LenX= 379564362 LenY= 379550465 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652894 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24020819. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.56D-15 1.85D-09 XBig12= 3.54D+02 1.31D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.56D-15 1.85D-09 XBig12= 1.87D+02 3.30D+00. 51 vectors produced by pass 2 Test12= 5.56D-15 1.85D-09 XBig12= 7.59D-01 3.03D-01. 51 vectors produced by pass 3 Test12= 5.56D-15 1.85D-09 XBig12= 5.00D-04 4.08D-03. 35 vectors produced by pass 4 Test12= 5.56D-15 1.85D-09 XBig12= 1.10D-07 4.10D-05. 6 vectors produced by pass 5 Test12= 5.56D-15 1.85D-09 XBig12= 6.28D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 5.56D-15 1.85D-09 XBig12= 6.79D-16 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.347 0.000 89.552 -0.364 0.033 72.543 292.077 0.007 188.378 -4.483 -0.158 185.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT399S 2017-07-12T08:44:42.000+02:00 -88.30072 -18.77768 -18.77767 -9.98567 -9.98566 -9.98374 -9.98374 -7.89344 -5.91332 -5.91128 -5.91052 -0.97883 -0.88874 -0.79392 -0.79158 -0.73866 -0.71987 -0.64725 -0.59787 -0.57598 -0.48219 -0.47727 -0.47298 -0.44534 -0.41407 -0.41026 -0.40767 -0.38048 -0.37619 -0.37509 -0.36107 -0.27371 -0.27257 -0.26608 -0.26451 -0.25866 -0.25344 -0.24968 -0.24336 -0.12059 -0.08220 -0.07895 -0.04529 -0.01248 -0.00485 0.01025 0.02816 0.03071 0.03271 0.03578 0.04410 0.06761 0.10075 0.10384 0.11475 0.12875 0.13524 0.15863 0.16346 0.17433 0.19157 0.20399 0.24354 0.25800 0.26123 0.26478 0.26750 0.28004 0.29042 0.30017 0.34903 0.37164 0.39484 0.40773 0.44009 0.44257 0.44483 0.45045 0.46844 0.51695 0.54407 0.58783 0.62954 0.70364 0.70802 0.72919 0.75847 0.76226 0.78541 0.85499 0.86040 0.88074 0.96058 0.97381 0.98833 1.01791 1.06823 1.10739 1.12735 1.13031 1.26861 1.32251 1.44842 5.07962 5.09521 5.13801 6.04505 6.46077 7.33795 22.42693 22.45840 22.56560 22.56976 41.38913 41.41555 191.50473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O C C C C H H H H H H H H 0.021724 0.021765 0.925602 -0.557893 -0.558239 -0.496038 -0.496156 -0.631558 -0.631679 0.289479 0.279296 0.289926 0.279054 0.318886 0.313459 0.319068 0.313305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br S O O C C C C 0.021724 0.021765 0.925602 -0.557893 -0.558239 0.072737 0.072823 0.000786 0.000694 0.00000 -1.49170728e-03 -1.25945507e+00 -8.37550784e-03 1.91347134e+02 3.93593742e-04 8.95524191e+01 -3.63990750e-01 3.31704144e-02 7.25426195e+01 -15.0957 -4.2755 -0.0021 -0.0014 0.0015 1.5680 16.9161 23.6137 45.9646 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 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 14.3403 23.5966 45.9633 67.5312 75.0318 120.6216 134.5893 167.0109 211.9783 231.4247 256.9717 334.5886 393.5007 517.1809 539.9265 627.5851 628.9662 774.3155 777.5116 800.5230 877.2407 911.1187 975.3668 1051.2308 1069.4043 1072.6352 1099.2112 1187.5243 1207.2767 1256.9004 1259.6629 1267.3048 1268.9895 1410.3551 1418.6385 1462.3738 1462.8215 3055.7730 3058.0655 3073.9417 3074.3520 3146.7473 3147.7076 3168.5629 3169.5611 3.6308 6.6096 4.0037 3.2823 3.2401 22.3856 7.7928 8.2669 4.0997 4.9413 3.6833 9.8450 9.5821 8.7798 6.5391 6.0837 5.1636 1.1826 1.1413 13.5676 2.4059 1.2924 2.0542 4.5152 4.4734 1.0323 1.1334 1.1531 1.1472 1.1741 1.2121 1.1786 1.1998 1.1072 1.1117 1.0971 1.0981 1.0559 1.0565 1.0555 1.0555 1.1115 1.1115 1.1125 1.1125 0.0004 0.0022 0.0050 0.0088 0.0107 0.1919 0.0832 0.1359 0.1085 0.1559 0.1433 0.6494 0.8742 1.3836 1.1232 1.4118 1.2035 0.4178 0.4065 5.1227 1.0908 0.6321 1.1514 2.9398 3.0142 0.6998 0.8069 0.9581 0.9852 1.0928 1.1332 1.1152 1.1384 1.2976 1.3182 1.3824 1.3845 5.8091 5.8212 5.8763 5.8778 6.4846 6.4885 6.5808 6.5850 2.1728 0.1021 0.0731 0.0318 9.5498 0.1865 28.3672 7.8315 0.1274 3.7304 2.0257 21.1359 102.5562 0.0847 29.4283 4.4953 6.7720 8.5332 0.4428 71.1986 63.9067 0.0298 25.6537 47.2440 0.6228 0.0014 18.1672 1.0381 26.0544 2.6159 0.8659 13.7230 1.7792 7.7359 10.0414 2.1970 17.5750 9.4915 0.6400 3.2855 2.5445 0.0038 0.3545 0.3459 0.1845 35 35 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.12 0.01 0.13 -0.04 0.02 -0.13 -0.04 -0.01 -0.02 -0.21 -0.02 0.03 -0.21 0.00 0.00 0.07 0.00 -0.01 0.06 -0.10 -0.21 -0.31 0.06 0.13 -0.37 -0.10 0.21 -0.30 0.05 -0.12 -0.36 0.11 0.16 0.15 -0.10 -0.13 0.20 0.11 -0.16 0.14 -0.09 0.12 0.19 0.08 0.09 0.01 -0.08 0.09 -0.01 0.00 -0.16 0.00 -0.16 -0.16 -0.01 0.16 -0.16 0.01 0.04 -0.12 -0.15 -0.04 -0.13 0.16 0.00 -0.02 0.07 0.00 -0.02 -0.07 0.02 -0.31 -0.24 0.11 0.03 -0.29 -0.02 -0.32 0.25 -0.11 0.03 0.31 0.04 0.13 0.15 -0.12 -0.13 0.19 -0.05 0.13 -0.15 0.12 -0.13 -0.19 0.05 0.05 -0.01 -0.05 0.05 0.01 0.00 -0.09 0.00 0.17 -0.09 0.01 -0.17 -0.09 -0.01 0.02 -0.05 0.17 -0.03 -0.05 -0.17 -0.02 -0.04 -0.08 0.02 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0.26 -0.16 -0.06 -0.20 -0.21 0.03 -0.19 -0.19 0.02 0.19 -0.21 -0.04 0.19 -0.19 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.15 -0.03 -0.19 0.04 -0.03 0.19 0.04 0.01 -0.01 -0.17 0.02 0.01 -0.17 0.01 0.02 -0.07 0.02 -0.02 -0.07 0.13 -0.31 -0.30 -0.09 0.24 -0.37 0.14 0.31 -0.29 -0.09 -0.23 -0.37 0.06 0.06 -0.04 -0.03 -0.03 -0.02 0.07 -0.06 -0.04 -0.03 0.02 -0.02 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.23 0.00 -0.03 0.27 0.34 0.03 0.27 -0.33 0.21 -0.11 0.01 -0.21 -0.11 -0.01 0.07 0.07 -0.01 -0.07 0.07 0.01 0.28 -0.11 0.02 0.30 -0.15 0.02 -0.28 -0.11 -0.02 -0.31 -0.15 -0.03 0.03 0.07 -0.01 0.03 0.07 0.00 -0.03 0.07 0.01 -0.03 0.07 0.01 0.07 -0.04 0.00 0.07 0.04 0.00 -0.27 0.00 0.00 0.22 -0.02 0.03 0.22 0.02 0.03 -0.25 0.29 -0.02 -0.25 -0.29 -0.03 -0.10 0.15 -0.01 -0.10 -0.15 -0.02 -0.19 0.25 -0.04 -0.18 0.26 -0.01 -0.19 -0.25 -0.04 -0.18 -0.26 -0.01 0.03 0.11 -0.03 0.03 0.12 -0.01 0.03 -0.11 -0.03 0.03 -0.12 -0.01 -0.05 0.03 0.00 0.05 0.03 0.00 0.00 0.18 0.00 0.01 0.03 -0.18 -0.01 0.03 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