Gaussian 09 GINC-KIMIK2030 CBGUSER 000083226 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.84009999999995 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000083226.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 000083226 1 2 3 4 5 6 7 8 9 79 79 12 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.8787 1.8708 1.496 1.0947 1.0946 1.0922 1.3435 1.0895 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 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 109.5759 109.5822 113.8258 108.0639 107.8101 107.8118 127.9281 113.7228 118.3491 114.9761 120.4484 124.5756 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 6 6 7 7 8 8 3 3 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 9 5 9 5 9 1 2 1 2 -120.7968 59.2035 120.7914 -59.2083 -0.0061 179.9943 -179.9973 -0.01 0.0024 179.9897 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 40 100 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 9 9 9 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= 666 NPrTT= 3013 LenC2= 666 LenP2D= 2620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 60 RedAO= T EigKep= 3.86D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01622 0.02836 0.02836 0.07109 0.07477 0.11960 0.16000 0.16013 0.16132 0.18878 0.20475 0.21784 0.23632 0.25816 0.32823 0.34281 0.34420 0.34662 0.35003 0.58356 RFO step: Lambda=-2.11811176D-07. 1 2 0.00057399 0.00000020 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.70179 3.69010 2.85162 2.09145 2.09145 2.08079 2.55849 2.07664 1.92160 1.92160 1.96224 1.86952 1.89310 1.89310 2.22158 2.03478 2.02682 1.99105 2.12646 2.16567 -2.11293 1.02863 2.11286 -1.02877 -0.00003 3.14153 3.14153 0.00003 -0.00003 -3.14153 0.00004 0.00022 -0.00005 -0.00003 -0.00003 0.00001 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00009 -0.00003 0.00003 0.00009 -0.00012 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00012 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00004 -0.00017 -0.00005 0.00008 0.00008 -0.00010 0.00033 -0.00023 -0.00036 0.00024 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00021 0.00108 -0.00016 -0.00007 -0.00007 0.00006 0.00008 0.00000 0.00010 0.00011 0.00000 0.00004 -0.00012 -0.00012 -0.00029 0.00044 -0.00015 0.00024 0.00027 -0.00051 0.00007 0.00012 -0.00011 -0.00005 -0.00002 0.00003 0.00012 -0.00006 0.00006 -0.00011 0.00011 0.00120 -0.00019 -0.00008 -0.00008 0.00003 0.00005 0.00000 0.00014 0.00015 -0.00017 -0.00001 -0.00005 -0.00005 -0.00039 0.00077 -0.00038 -0.00012 0.00050 -0.00039 0.00006 0.00012 -0.00010 -0.00004 -0.00002 0.00003 0.00011 -0.00005 0.00006 -0.00011 3.70190 3.69130 2.85143 2.09137 2.09137 2.08082 2.55855 2.07665 1.92174 1.92174 1.96207 1.86951 1.89305 1.89305 2.22119 2.03555 2.02644 1.99094 2.12696 2.16528 -2.11287 1.02875 2.11276 -1.02881 -0.00006 3.14156 -3.14154 -0.00002 0.00002 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000056 0.001593 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.457426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.9589 1.9527 1.509 1.1067 1.1067 1.1011 1.3539 1.0989 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 110.0997 110.0994 112.4283 107.1158 108.4665 108.4664 127.2872 116.5845 116.1283 114.079 121.8373 124.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 7 7 8 8 3 3 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 9 5 9 5 9 1 2 1 -121.062 58.9364 121.0577 -58.9439 -0.0019 179.9964 -180.0036 0.0017 -0.0019 -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 0 195.84009999999995 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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 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 -9.99206 -9.93073 -9.90542 -0.82439 -0.75419 -0.71934 -0.62465 -0.50270 -0.44284 -0.41447 -0.39060 -0.35429 -0.33621 -0.33466 -0.28212 -0.26805 -0.25419 -0.21670 -0.06025 -0.04281 -0.01569 0.02516 0.03920 0.04425 0.06739 0.06747 0.07395 0.13483 0.13941 0.15681 0.16816 0.20167 0.24094 0.25983 0.26730 0.33216 0.33460 0.35098 0.37284 0.38668 0.39405 0.41563 0.44123 0.46007 0.47389 0.47567 0.55831 0.63121 0.70808 0.88505 0.93840 1.03106 1.05252 1.08569 1.28047 6.90365 7.94916 22.32670 22.58853 22.67178 -0.00008 -0.00038 -0.00027 0.30273 0.42887 -0.17455 0.19470 -0.11981 0.16570 0.04106 0.00001 0.05132 0.00001 0.01440 0.00656 0.00000 0.01498 0.00000 -0.14106 -0.00010 0.15440 0.04166 0.01234 0.00000 0.00057 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-0.00001 0.00033 -0.03179 -0.10126 -0.90443 -0.41697 -1.44894 0.00069 1.70577 0.98386 -0.00018 -0.39402 -0.92852 0.00003 0.14265 -0.61491 0.13970 0.00012 -0.38833 0.00001 0.54054 -0.41148 0.00002 -0.25074 -0.69747 0.04525 -1.41522 0.70972 -0.37982 0.00043 2.54960 -0.18253 -0.76547 -0.31918 -0.07816 -0.10818 0.11828 -0.00041 -0.00030 -0.00039 0.03059 0.00937 0.08251 -0.04441 -0.17585 -0.12677 0.02848 0.00001 0.00603 0.00014 0.21253 -0.00567 0.00001 0.02611 -0.00001 0.01418 -0.00001 0.09507 -0.03921 0.03268 0.00000 0.00001 -0.00162 -0.03419 -0.03366 0.06826 0.04787 -0.00003 -0.10359 0.06851 -0.00002 -0.01471 0.01508 0.00000 0.17781 0.07620 -0.02468 0.00001 0.04989 -0.00001 0.03310 0.05707 -0.00002 0.00565 -0.24409 -0.06930 -0.32077 -0.04611 -0.79917 -0.00045 -0.26148 1.25962 0.18375 -0.00170 0.02958 0.00988 -0.00540 0.00137 0.00110 0.00221 -0.00712 -0.00180 -0.00030 -0.00727 -0.07463 -0.06722 0.00336 0.00001 0.02875 0.00012 0.17340 0.02312 0.00003 0.04267 -0.00001 -0.00105 -0.00006 0.34284 -0.26237 0.03729 0.00000 0.00061 -0.06866 0.00325 -0.61773 -0.06151 -0.18569 0.00010 -1.06598 2.53322 -0.00069 -0.43278 -0.40986 0.00004 2.14485 -0.14427 -0.13744 0.00010 0.71772 -0.00010 0.60122 0.34479 -0.00013 -0.36591 -1.79654 -2.29919 0.87857 0.42948 2.21885 0.00115 0.56993 -3.67158 -0.70285 0.82489 -0.10060 -0.06668 0.03258 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21456 0.78139 1.03439 1.26830 1.36516 0.22723 0.41694 0.54184 0.00702 0.01919 0.01739 1.21457 0.79315 1.38312 0.92663 1.36197 0.51557 0.13618 0.53597 0.02144 0.00726 0.01544 1.17417 0.81435 0.72919 0.70180 0.87121 0.94350 0.93259 0.13766 0.20776 0.20410 1.17442 0.81422 0.75774 0.39489 0.89404 0.93251 0.76727 -0.08313 0.10231 0.19906 1.17452 0.81409 0.74203 0.75953 0.86215 0.78335 0.89535 0.10720 0.02988 0.33077 0.50995 0.24959 0.50996 0.24958 0.51076 0.24623 0.51320 0.23745 2.0062 -0.7380 0.0002 2.1376 -46.2160 -46.7180 -50.2127 -0.6427 -0.0001 -0.0001 1.4995 0.9976 -2.4971 -0.6427 -0.0001 -0.0001 60.7323 -19.2388 0.0025 19.5296 -12.3680 0.0016 21.7502 -8.2249 0.0015 0.0001 -672.9064 -438.8094 -73.3219 -10.5008 -0.0013 -27.6554 0.0016 0.0002 0.0004 -189.9368 -128.5878 -94.6359 -0.0004 -0.0018 -10.0199 0 0 0 0 0 0 0 0 0 195.84009999999995 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.282028 0.000000 4.371067 3.388105 0.000000 2.910051 2.934162 1.509015 0.000000 1.958902 1.952716 2.566236 1.353897 0.000000 4.953972 4.140202 1.106748 2.156361 3.276820 0.000000 4.953993 4.140175 1.106749 2.156357 3.276794 1.780664 0.000000 4.701075 2.857469 1.101107 2.181156 2.749962 1.791465 1.791463 0.000000 2.950045 3.921449 2.229113 1.098913 2.085921 2.581036 2.581076 3.140532 0.000000 2.3825596 1.0984613 0.7554251 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= 60 60 60 60 60 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 666 NPrTT= 3013 LenC2= 666 LenP2D= 2608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 60 RedAO= T EigKep= 4.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -143.147723847878 -143.167628207627 -0.019904359749 -143.258009958497 -0.090381750870 -143.259883074007 -0.001873115510 -143.266848157450 -0.006965083442 -143.267098052447 -0.000249894997 -143.267107123107 -0.000009070660 -143.267107519904 -0.000000396798 -143.267107541060 -0.000000021156 -143.267107543292 -0.000000002232 -143.267107543321 -0.000000000029 -143.267107543322 -0.000000000001 -143.267107543 12 1.250983119102e+02 -5.726157988039e+02 1.790929888867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587133. IVT= 30088 IEndB= 30088 NGot= 939524096 MDV= 937818644 LenX= 937818644 LenY= 937814603 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.89294408e-01 -2.90357736e-01 8.32283184e-05 1 2 3 4 5 6 7 8 9 35 35 6 6 6 1 1 1 1 -0.029968884 -0.015802294 -0.000001756 0.000245219 0.032239408 -0.000003438 -0.000584963 0.003977725 -0.000017244 0.011009647 -0.002329273 0.000002632 0.014576513 -0.012277703 0.000009532 0.005261085 -0.003211120 -0.005273767 0.005260455 -0.003214485 0.005285721 -0.001256201 0.006425844 0.000000601 -0.004542870 -0.005808103 -0.000002280 0.032239408 0.010403514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -143.272720507733 -143.272736026475 -0.000015518742 -143.272736136676 -0.000000110201 -143.272736648288 -0.000000511612 -143.272736697197 -0.000000048908 -143.272736713447 -0.000000016251 -143.272736714749 -0.000000001302 -143.272736714777 -0.000000000028 -143.272736714778 -0.000000000001 -143.272736715 9 1.248268360906e+02 -5.673072569996e+02 1.766183008653e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587133. IVT= 30088 IEndB= 30088 NGot= 939524096 MDV= 937818644 LenX= 937818644 LenY= 937814603 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= 1830 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 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 -10.003389 -9.939829 -9.913223 -0.804638 -0.745774 -0.719154 -0.627574 -0.500504 -0.438297 -0.407944 -0.388175 -0.355023 -0.336211 -0.325677 -0.280363 -0.266723 -0.255727 -0.222875 -0.087106 -0.048109 -0.034744 0.023502 0.039254 0.044383 0.064961 0.067364 0.067641 0.129268 0.134148 0.152595 0.160620 0.196307 0.236966 0.260058 0.265512 0.320874 0.331474 0.352191 0.366968 0.383163 0.389545 0.407566 0.444614 0.461785 0.475255 0.481539 0.543494 0.626744 0.713378 0.873759 0.937162 1.024223 1.039064 1.078242 1.262157 6.638131 7.571816 22.312843 22.578123 22.652575 15.960387 15.957084 15.956751 0.872557 0.560310 1.288380 1.417310 1.210254 0.976191 1.098271 0.928903 1.087629 1.072318 0.807226 0.725066 0.695581 0.750382 1.048819 1.483977 1.413326 1.270424 0.290147 0.299067 0.196605 0.339420 0.182996 0.435690 0.959371 0.938842 0.863211 0.964768 1.016030 0.962249 1.211238 1.325943 1.318171 1.347737 1.039913 2.102640 1.365388 1.585577 1.553199 0.982935 1.054701 1.029418 1.043645 3.280020 2.090722 1.753656 3.091626 3.103431 2.582034 2.515770 2.600420 2.594010 3.132673 3.331714 57.389402 57.396892 57.388849 1.248268360906D+02 PT115.900S 2017-06-15T09:09:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br C C C H H H H 0.106588 0.088685 -0.716339 0.046679 -0.498886 0.240455 0.240464 0.243004 0.249350 0.00000 -0.71915 -0.62757 -0.50050 -0.43830 -0.40794 -0.38817 -0.35502 -0.33621 -0.32568 -0.28036 -0.26672 -0.25573 -0.22288 -0.08711 -0.04811 -0.03474 0.02350 0.03925 0.04438 0.06496 0.06736 0.06764 0.12927 0.13415 0.15259 0.16062 0.19631 0.23697 0.26006 0.26551 0.32087 0.33147 0.35219 0.36697 0.38316 0.38955 0.40757 0.44461 0.46179 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0.14981 0.05941 0.03311 -0.22663 -0.00388 0.14981 -0.15886 -0.13783 -0.64626 -0.68157 1.26852 1.70045 0.76886 -0.07833 0.39626 0.31536 -0.10675 -0.24151 -0.21164 0.05218 -0.16717 -0.26447 -0.42482 0.03057 -0.08981 0.12634 -0.03430 0.47830 -0.32887 0.32426 -1.33953 0.80683 0.98508 -1.87583 -0.65114 0.34717 -0.26274 -0.24421 -0.06804 -0.14227 0.04957 -0.00011 -0.00028 -0.00036 0.01241 -0.00482 0.06444 0.10876 0.04010 -0.07797 -0.04280 0.20284 0.13756 0.03185 -0.09076 0.00247 -0.00103 0.01397 -0.08079 -0.01633 -0.08531 0.01100 -0.00176 -0.01255 -0.00552 0.00865 0.02601 -0.00286 -0.03305 -0.01125 0.09408 -0.11455 0.03897 0.00686 -0.07357 0.00920 0.00393 0.01706 0.05612 0.01355 -0.02345 0.05457 -0.04820 -0.00211 -0.01171 -0.03056 0.03081 0.01426 -0.14510 0.12764 0.26666 -0.00277 -0.81582 -1.05297 0.22797 -0.57060 0.07882 0.03557 0.01522 0.01503 0.00037 0.00037 0.00071 0.00378 -0.00991 0.00010 -0.00188 0.02709 0.01331 -0.04054 -0.02468 0.13514 0.09610 0.01795 -0.08121 -0.00510 -0.01692 0.01707 -0.09225 -0.02002 -0.14984 0.05940 0.03313 -0.22664 0.00388 0.14981 0.15903 -0.13763 -0.64612 -0.68162 1.26830 -1.70072 0.76866 -0.07814 -0.39623 0.31539 -0.10671 0.24152 -0.21157 0.05220 -0.16706 0.26447 -0.42482 -0.03058 -0.08980 -0.12637 -0.03428 0.47828 -0.32887 0.32428 -1.33955 0.80681 0.98451 1.87616 -0.65110 0.34712 -0.26267 -0.24426 -0.06804 -0.14228 0.04957 -0.00023 -0.00017 -0.00037 0.01710 -0.00876 0.06226 0.09996 0.09170 0.06552 -0.11531 -0.00001 -0.17389 -0.17226 0.00001 -0.03278 0.00000 -0.01782 0.00001 0.02238 0.00001 -0.00355 0.01779 -0.01070 0.00000 -0.00263 0.00001 -0.01430 -0.05664 -0.03645 -0.15930 0.00000 0.09620 -0.03221 0.00000 -0.05704 0.02046 0.00000 -0.03622 0.00885 -0.05643 0.00000 -0.02734 0.00000 0.00902 0.00000 -0.04834 0.04810 -0.18129 0.08207 0.11342 -0.16704 -0.09211 0.00000 -1.43897 -0.36316 0.18124 0.08608 0.01710 0.01251 -0.00820 0.00153 -0.00036 0.00361 -0.02097 -0.00468 -0.00268 0.03583 0.02108 0.04223 -0.06319 -0.00001 -0.11702 -0.14140 0.00001 -0.00496 0.00000 0.01944 0.00001 0.04190 0.00002 0.03778 0.14861 -0.08482 -0.00001 -0.07160 0.00006 -0.07817 -0.91137 -0.53653 -1.50305 0.00002 1.38587 1.19589 0.00003 -0.37138 0.78058 0.00000 -0.09090 -0.64530 0.09895 0.00004 -0.39391 0.00001 0.53355 -0.00003 -0.41874 -0.14997 -0.62225 0.01535 -1.36586 0.72680 -0.22930 -0.00007 2.53363 -0.20360 -0.73576 -0.34924 -0.07425 -0.10679 0.11246 -0.00037 -0.00029 -0.00040 0.03589 0.00668 0.07973 -0.04407 -0.18327 -0.12251 0.01789 0.00000 -0.02397 -0.20721 0.00000 -0.00517 0.00000 0.01949 0.00000 0.01466 0.00000 0.10154 -0.03749 0.03077 0.00000 -0.00482 0.00001 -0.01536 -0.04451 0.06767 0.06559 0.00000 -0.10076 0.06589 0.00000 -0.01446 0.02809 -0.00001 0.18373 0.06889 0.00747 -0.00001 0.04005 0.00000 0.03027 0.00001 0.04490 0.00645 -0.23674 -0.09734 -0.32180 -0.07363 -0.82724 -0.00013 -0.19377 1.23876 0.17478 -0.00176 0.02804 0.01131 -0.00524 0.00105 0.00100 0.00214 -0.00357 0.00539 0.00216 -0.01061 -0.07990 -0.07588 -0.01075 0.00000 -0.00381 -0.16908 0.00000 0.02448 -0.00001 0.03841 0.00000 0.00115 0.00000 0.31934 -0.23921 0.01512 0.00000 -0.00890 -0.00008 0.10571 -0.66081 -0.12503 -0.03844 0.00009 -1.33798 2.30616 0.00000 -0.56308 0.57743 -0.00002 2.11459 -0.32595 0.06894 -0.00005 0.66861 0.00000 0.55534 0.00002 0.09262 -0.10012 -1.56199 -2.23177 0.94695 0.53849 2.13286 0.00031 0.37344 -3.59281 -0.66230 0.81336 -0.08766 -0.07140 0.02834 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21685 0.77596 1.01186 1.26908 1.36630 0.23784 0.43890 0.55191 0.00720 0.01856 0.01837 1.21679 0.78488 1.37809 0.91065 1.36259 0.53024 0.15633 0.54877 0.02084 0.00573 0.01676 1.17421 0.81438 0.72789 0.71294 0.86091 0.93810 0.92788 0.13861 0.20474 0.20624 1.17446 0.81423 0.76006 0.41626 0.88838 0.92794 0.76213 -0.08703 0.09304 0.20587 1.17470 0.81407 0.74288 0.77858 0.83097 0.73992 0.87989 0.10387 0.07966 0.31673 0.50501 0.25621 0.50501 0.25621 0.50661 0.25069 0.50762 0.24562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br C C C H H H H 0.087177 0.068330 -0.705900 0.044663 -0.461278 0.238778 0.238779 0.242693 0.246759 0.00000 8.58623717e-01 -3.46477246e-01 -1.34053194e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1824 -0.8807 0.0000 2.3534 -46.0407 -46.7840 -50.5880 -0.5469 0.0001 -0.0002 1.7635 1.0203 -2.7837 -0.5469 0.0001 -0.0002 64.0028 -20.3544 0.0057 20.6056 -13.4471 0.0016 22.9233 -8.7225 0.0009 0.0001 -702.0282 -462.7928 -74.3775 -14.0391 -0.0018 -32.4194 0.0085 -0.0023 0.0129 -200.6720 -135.0074 -99.7006 0.0047 -0.0006 -11.7178 0 -143.2727367 5.132E-9 7.822E-5 1.3111075,0.7585327,-2.0696402,-0.4065789,0.000048,-0.0001336 C01 [X(C3H4Br2)] 0.8586237 -0.3464772 -0.0000134 @ -0.000042402 -0.000009850 0.000001496 0.000025287 0.000220518 0.000001403 -0.000059541 -0.000033292 0.000001691 0.000198243 -0.000003236 -0.000001394 -0.000060794 -0.000246661 -0.000004230 -0.000004865 0.000024938 0.000022096 -0.000003958 0.000025189 -0.000022246 0.000002255 0.000015388 0.000000011 -0.000054225 0.000007007 0.000001172 195.84009999999995 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000083226 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 195.84009999999995 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31084.inp" -scrdir="/scratch/" chk=000083226-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 000083226 1 2 3 4 5 6 7 8 9 79 79 12 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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| 0.000313 0.000089 0.001248 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.468583e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 122.5893827708 60 126 60 18 18 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 195.84009999999995 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.282029 0.000000 4.371067 3.388106 0.000000 2.910052 2.934162 1.509014 0.000000 1.958903 1.952717 2.566235 1.353897 0.000000 4.953973 4.140203 1.106749 2.156361 3.276819 0.000000 4.953993 4.140175 1.106748 2.156357 3.276793 1.780664 0.000000 4.701076 2.857470 1.101107 2.181156 2.749962 1.791465 1.791462 0.000000 2.950045 3.921449 2.229113 1.098913 2.085920 2.581035 2.581075 3.140531 0.000000 C3H4Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 195.84009999999995 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 2.3825589 1.0984612 0.7554250 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= 666 NPrTT= 3013 LenC2= 666 LenP2D= 2608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 60 RedAO= T EigKep= 4.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -143.163788812508 -143.203709778634 -0.039920966126 -143.262180245995 -0.058470467361 -143.264186750809 -0.002006504813 -143.272322966506 -0.008136215697 -143.272677193779 -0.000354227273 -143.272687750655 -0.000010556876 -143.272688212231 -0.000000461576 -143.272688248175 -0.000000035944 -143.272688251952 -0.000000003777 -143.272688251997 -0.000000000045 -143.272688251996 0.000000000001 -143.272688252 12 1.248267686616e+02 -5.673070416265e+02 1.766182019421e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587229. IVT= 30184 IEndB= 30184 NGot= 939524096 MDV= 937818548 LenX= 937818548 LenY= 937814507 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523942 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558234. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.52D-15 3.33D-09 XBig12= 1.36D+02 8.60D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.52D-15 3.33D-09 XBig12= 3.23D+01 1.53D+00. 27 vectors produced by pass 2 Test12= 2.52D-15 3.33D-09 XBig12= 2.15D-01 9.66D-02. 27 vectors produced by pass 3 Test12= 2.52D-15 3.33D-09 XBig12= 2.11D-04 2.34D-03. 18 vectors produced by pass 4 Test12= 2.52D-15 3.33D-09 XBig12= 2.58D-08 3.20D-05. 4 vectors produced by pass 5 Test12= 2.52D-15 3.33D-09 XBig12= 1.36D-12 2.78D-07. 1 vectors produced by pass 6 Test12= 2.52D-15 3.33D-09 XBig12= 2.49D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 131 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.854 -2.623 75.682 0.001 0.002 28.288 140.624 -1.612 138.612 0.003 0.005 38.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.200S 2017-06-15T09:09:43.000+02:00 -10.00340 -9.93983 -9.91322 -0.80464 -0.74578 -0.71916 -0.62758 -0.50051 -0.43830 -0.40795 -0.38817 -0.35502 -0.33621 -0.32568 -0.28036 -0.26673 -0.25572 -0.22288 -0.08711 -0.04811 -0.03475 0.02350 0.03929 0.04442 0.06496 0.06737 0.06765 0.12927 0.13414 0.15260 0.16062 0.19630 0.23697 0.26006 0.26551 0.32087 0.33144 0.35217 0.36696 0.38315 0.38953 0.40758 0.44464 0.46180 0.47524 0.48146 0.54349 0.62676 0.71336 0.87376 0.93717 1.02422 1.03907 1.07824 1.26216 6.63810 7.57177 22.31284 22.57813 22.65258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br C C C H H H H 0.087147 0.068349 -0.705872 0.044621 -0.461245 0.238770 0.238772 0.242680 0.246779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Br C C C 0.087147 0.068349 0.014349 0.291400 -0.461245 0.00000 -4.11690326e-01 8.29298177e-01 -1.28983210e-05 8.38540487e+01 -2.62334980e+00 7.56821969e+01 1.43390198e-03 2.27217403e-03 2.82876605e+01 -13.8624 -8.7454 -0.0002 0.0002 0.0004 3.4325 104.7870 174.3434 178.0793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 104.7705 174.3431 178.0783 194.9154 338.3094 410.6638 461.5044 736.1682 806.4293 960.3197 1033.1683 1099.3513 1267.9578 1392.5316 1460.1877 1464.9561 1636.1435 2978.7138 3054.1096 3104.6555 3121.8028 1.0229 14.2355 4.8805 2.9445 5.9376 4.9166 4.6185 5.1264 1.1499 1.9128 1.4744 2.4682 1.1910 1.2191 1.0690 1.0461 7.1253 1.0376 1.0975 1.0937 1.0936 0.0066 0.2549 0.0912 0.0659 0.4004 0.4885 0.5796 1.6369 0.4406 1.0393 0.9273 1.7575 1.1282 1.3928 1.3430 1.3227 11.2382 5.4243 6.0314 6.2111 6.2795 0.4326 0.0012 0.3600 2.5697 6.2365 9.1909 8.5483 166.0322 31.1227 34.4282 0.2758 21.0611 21.6903 8.2353 13.8232 16.2401 19.3355 22.6569 16.9898 4.7507 11.4066 35 35 6 6 6 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.18 0.47 0.28 -0.18 -0.47 0.28 0.00 0.00 -0.58 0.00 0.00 0.01 0.25 0.08 0.00 -0.26 0.05 0.00 -0.05 -0.39 0.00 0.02 -0.20 0.00 0.11 -0.17 0.00 -0.13 -0.41 0.00 -0.13 -0.41 0.00 0.06 -0.48 0.00 -0.07 -0.11 0.00 0.01 0.09 0.00 -0.07 -0.12 0.00 0.23 0.28 0.00 0.10 -0.04 0.00 -0.05 -0.09 0.00 0.39 0.33 0.00 0.39 0.33 0.00 0.03 0.46 0.00 0.23 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 -0.22 -0.32 0.12 0.35 0.32 -0.12 0.35 0.00 0.00 0.37 0.00 0.00 -0.47 0.13 -0.06 0.00 -0.02 -0.03 0.00 -0.29 0.29 0.00 -0.28 0.12 0.00 -0.11 0.14 0.00 -0.18 0.32 0.00 -0.18 0.32 0.00 -0.41 0.40 0.00 -0.29 0.15 0.00 0.00 0.00 0.01 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0.00 0.00 -0.03 -0.06 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.04 0.10 -0.17 -0.04 0.10 0.17 0.47 0.52 0.00 -0.47 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.04 -0.10 0.16 0.04 -0.10 -0.16 -0.40 -0.43 0.00 -0.55 -0.52 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 35 35 6 6 6 1 1 1 1 78.91834 78.91834 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 197.86797 757.48021 1642.97227 2389.04086 0.99378 -0.11134 -3.0E-5 0.11134 0.99378 -5.0E-5 3.0E-5 4.0E-5 1.0 asymmetric 1 0.11434 0.05272 0.03625 2.38256 1.09846 0.75543 155389.4 150.74 250.84 256.21 280.44 486.75 590.85 664.00 1059.18 1160.27 1381.68 1486.50 1581.72 1824.31 2003.54 2100.88 2107.74 2354.04 4285.70 4394.18 4466.90 4491.57 0.059185 0.065748 0.066692 0.026200 -143.213504 -143.206941 -143.205996 -143.246488 41.257 20.817 85.222 0.000 0.000 0.000 0.889 2.981 41.752 0.889 2.981 29.476 39.480 14.855 13.993 1 0.605 1.945 3.364 2 0.627 1.874 2.388 3 0.629 1.869 2.348 4 0.636 1.847 2.181 5 0.719 1.599 1.220 6 0.775 1.447 0.924 7 0.819 1.335 0.762 0.888571e-12 -12.051308 -27.749162 0.148493e+16 15.171706 34.934144 0.131588e-25 -25.880785 -59.592711 1 0.195698e+01 0.291587 0.671404 2 0.115426e+01 0.062303 0.143459 3 0.112862e+01 0.052549 0.120998 4 0.102495e+01 0.010703 0.024643 5 0.549447e+00 -0.260074 -0.598843 6 0.430606e+00 -0.365920 -0.842562 7 0.368093e+00 -0.434043 -0.999421 0.219902e+02 1.342229 3.090595 1 0.251985e+01 0.401374 0.924199 2 0.175790e+01 0.244994 0.564120 3 0.173442e+01 0.239154 0.550672 4 0.164040e+01 0.214951 0.494943 5 0.124289e+01 0.094434 0.217443 6 0.115986e+01 0.064407 0.148303 7 0.112088e+01 0.049559 0.114114 0.100000e+01 0.000000 0.000000 0.109400e+09 8.039018 18.510524 0.617247e+06 5.790459 13.333024 000083226 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0464 2.1079 0.0000 2.3533 -46.1607 -42.9583 -50.5882 -1.9242 0.0000 0.0003 0.4084 3.6108 -4.0192 -1.9242 0.0000 0.0003 24.0095 -29.9180 -0.0019 -0.2853 -13.8129 -0.0010 6.8468 -13.7086 -0.0008 -0.0004 -648.6571 -484.1366 -74.3785 43.7902 -0.0066 45.7991 -0.0083 -0.0079 -0.0092 -185.2645 -129.4474 -98.0126 -0.0016 -0.0015 13.1396 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -143.2726883 2.888E-9 8.892E-5 0.0591847 0.0657477 C01 [X(C3H4Br2)] 0.8586611 -0.3463025 -0.0000129 -0.5703337 -0.2882128 0.0000041 -0.3342968 -0.3179127 0.0000112 -0.0000191 0.0000063 0.0395244 -0.1049959 -0.0780548 0.0000034 -0.0372967 -0.7307849 0.000049 -0.0000073 0.0000696 0.043646 -0.1472861 -0.0540192 0.0000051 0.1111006 0.0213292 0.0000019 -0.0000047 0.0000127 0.0925866 -0.0867915 -0.0761127 -0.0000143 0.0722503 -0.3416775 0.0000224 -0.0000272 0.0000206 -0.132894 0.8142314 0.3802327 0.0000101 0.3519027 1.3264362 -0.0000921 0.0000418 -0.0001012 -0.2781014 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-0.00005137 -0.00005880 0.00000004 0.00005804 -0.00002617 -0.00000117 0.000004080 -0.000005734 0.000001476 -0.000045627 0.000230299 0.000001440 -0.000050150 -0.000010372 0.000001493 0.000192857 -0.000046989 -0.000001417 -0.000078874 -0.000312639 -0.000004231 -0.000008331 0.000030214 0.000010328 -0.000007283 0.000030247 -0.000010220 0.000051368 0.000058803 -0.000000044 -0.000058039 0.000026171 0.000001175 195.84009999999995 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9BrBrCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;;