Gaussian 09 GINC-KIMIK2020 CBGUSER 000238707 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.9711999999998 0 1 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13163.inp" -scrdir="/scratch/" chk=000238707.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238707 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 16 17 4 5 22 11 23 8 9 9 10 12 8 10 13 19 20 21 14 15 24 25 26 27 28 29 17 30 16 31 18 18 32 1.9142 1.9156 1.4287 1.4472 1.033 1.4338 1.0313 1.3997 1.41 1.3993 1.4047 1.4951 1.4045 1.4001 1.4944 1.0883 1.0847 1.0859 1.4135 1.411 1.0972 1.0993 1.1002 1.0997 1.1005 1.0972 1.3921 1.0892 1.3903 1.095 1.3987 1.3956 1.0911 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 3 3 11 3 3 8 9 9 10 8 8 10 5 5 7 5 5 6 6 6 7 4 4 14 6 6 6 24 24 25 7 7 7 27 27 28 11 11 17 11 11 16 1 1 15 2 2 14 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 22 22 11 23 23 8 9 9 10 12 12 10 13 13 7 19 19 6 20 20 7 21 21 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 31 31 15 18 18 14 18 18 17 32 32 114.1416 111.5348 112.4217 114.2919 112.6065 113.3547 122.2665 116.5483 120.9362 120.216 120.3061 119.4778 120.1842 119.2183 120.5974 119.315 120.6058 120.0791 119.1787 120.8637 119.9471 120.1615 119.7439 120.0946 117.3223 122.2256 120.1592 113.0098 111.3693 110.8661 107.1392 107.0515 107.1034 111.3245 110.9806 112.9512 106.9832 107.1744 107.1227 118.6784 120.7412 120.5741 118.7203 119.9471 121.3326 118.9447 118.5769 122.4784 118.7762 118.7684 122.4546 117.503 121.1918 121.3051 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 22 22 4 4 22 22 3 3 23 23 3 3 9 9 3 3 8 8 10 10 12 12 9 9 12 12 9 9 9 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 15 15 4 4 14 14 11 11 30 30 11 11 31 31 1 1 15 15 2 2 14 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 11 23 11 23 8 9 8 9 14 15 14 15 7 19 7 19 6 20 6 20 5 20 5 20 7 21 7 21 24 25 26 24 25 26 5 19 5 19 6 21 6 21 27 28 29 27 28 29 17 30 17 30 16 31 16 31 2 18 2 18 1 18 1 18 17 32 17 32 16 32 16 32 -106.9213 121.85 124.3078 -6.9209 29.482 -156.2042 157.8036 -27.8826 -158.9405 27.2723 -28.0762 158.1366 173.189 -6.9223 -0.8799 179.0088 -173.256 5.5669 1.1387 179.9616 -0.7771 -179.6111 179.2627 0.4288 0.1743 -179.8936 -179.8652 0.0669 4.7293 125.391 -115.4573 -175.2311 -54.5694 64.5822 0.2598 -179.6296 -179.5906 0.52 0.0898 -179.8421 179.9381 0.0062 -56.4975 62.5492 -177.1312 123.6527 -117.3006 3.019 -172.9645 6.1309 0.9575 -179.9471 172.8861 -7.1485 -0.7295 179.2359 179.6941 -0.6373 0.5972 -179.7343 -179.8451 0.1647 0.19 -179.8002 -179.8305 0.105 0.1597 -179.9048 179.7522 -0.1832 0.0836 -179.8518 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|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-06 169 192 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 32 32 32 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= 9045 NPrTT= 44941 LenC2= 8225 LenP2D= 26604. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 6.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00602 0.00807 0.00840 0.00861 0.01123 0.01383 0.01545 0.01584 0.01745 0.01921 0.02004 0.02015 0.02043 0.02044 0.02057 0.02071 0.02072 0.02089 0.02132 0.02144 0.02148 0.02167 0.02199 0.02263 0.07145 0.07176 0.07250 0.07263 0.15435 0.15716 0.15846 0.15985 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16051 0.16125 0.17537 0.17816 0.22209 0.22654 0.22959 0.23471 0.23489 0.23525 0.23733 0.24413 0.24993 0.24999 0.25010 0.25022 0.25086 0.25484 0.32930 0.33081 0.33640 0.33679 0.33737 0.33799 0.33993 0.34083 0.34241 0.34690 0.34930 0.35054 0.35335 0.35605 0.38899 0.40631 0.40739 0.41158 0.41548 0.41899 0.42236 0.42537 0.44496 0.44731 0.44962 0.45216 0.45487 0.45965 0.46448 0.47916 0.50399 RFO step: Lambda=-2.05074483D-07. 1 2 3 0.00261549 0.00000489 0.00000000 0.00002191 0.00002186 0.00002186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.71358 3.71507 2.62257 2.68169 1.93169 2.65712 1.93659 2.67334 2.68743 2.66565 2.68600 2.87185 2.67951 2.67242 2.87207 2.07008 2.07541 2.07321 2.69190 2.68658 2.08578 2.08988 2.09110 2.09040 2.09100 2.08511 2.65290 2.06849 2.65381 2.06315 2.66797 2.66734 2.06154 2.13248 2.03086 2.07098 2.13473 2.05971 2.07057 2.11919 2.06911 2.09485 2.07637 2.10687 2.09995 2.08238 2.09169 2.10907 2.09577 2.09219 2.09508 2.10187 2.09042 2.09089 2.11510 2.08299 2.08509 2.07355 2.11501 2.09454 1.95022 1.94167 1.93840 1.88263 1.87912 1.86830 1.94460 1.93963 1.94526 1.86797 1.88246 1.88054 2.07308 2.10484 2.10526 2.06846 2.08742 2.12727 2.06726 2.06341 2.15251 2.06889 2.06715 2.14713 2.03064 2.12656 2.12599 -1.69308 1.24190 1.78401 -1.56419 0.24438 -2.90692 3.04310 -0.10820 3.10385 -0.05213 0.17009 -2.98588 3.12821 0.00486 -0.00353 -3.12688 -3.12649 0.01390 0.00553 -3.13727 -0.00667 3.13613 3.13411 -0.00628 0.00597 -3.13723 -3.13481 0.00517 0.08237 2.18772 -2.01625 -3.06005 -0.95470 1.12451 0.00277 3.12609 -3.13000 -0.00668 -0.00402 3.13917 3.12865 -0.01134 -0.98823 1.09332 -3.09197 2.16232 -2.03931 0.05859 3.12731 -0.00943 -0.00008 -3.13681 -3.12376 0.02699 0.00327 -3.12916 3.14074 -0.00365 -0.00571 3.13308 -3.14128 -0.00306 -0.00907 3.12916 3.13780 -0.00357 -0.00043 3.14138 -3.14052 0.00086 0.00387 -3.13794 -0.00003 -0.00004 0.00001 0.00005 0.00004 -0.00012 0.00000 -0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 -0.00004 -0.00003 0.00000 -0.00006 0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00013 0.00011 -0.00008 -0.00009 0.00003 -0.00024 -0.00003 0.00000 0.00006 -0.00003 0.00003 0.00004 0.00001 -0.00001 0.00007 0.00002 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00018 -0.00022 0.00001 -0.00034 -0.00024 -0.00013 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00004 -0.00001 0.00005 -0.00006 -0.00001 0.00007 -0.00002 -0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00004 -0.00132 0.00115 -0.00012 0.00048 0.00041 -0.00077 -0.00084 -0.00105 -0.00083 0.00023 0.00045 0.00000 0.00025 0.00007 0.00032 -0.00011 -0.00016 -0.00018 -0.00023 0.00011 0.00017 0.00009 0.00015 0.00006 0.00000 0.00008 0.00002 -0.00015 -0.00017 -0.00018 -0.00017 -0.00019 -0.00020 0.00010 -0.00015 0.00004 -0.00021 -0.00017 -0.00011 -0.00011 -0.00005 0.00004 0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00007 -0.00026 -0.00028 -0.00048 -0.00010 0.00015 0.00013 0.00038 0.00005 0.00021 0.00025 0.00040 0.00025 0.00012 -0.00001 -0.00013 -0.00032 -0.00015 -0.00020 -0.00003 0.00018 0.00001 0.00003 -0.00014 -0.00009 -0.00014 0.00060 0.00026 0.00005 0.00007 0.00008 -0.00004 0.00001 -0.00009 0.00002 -0.00008 0.00001 -0.00008 -0.00005 0.00000 -0.00002 -0.00004 0.00004 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00008 -0.00005 0.00001 -0.00057 -0.00047 -0.00049 -0.00033 -0.00006 -0.00003 -0.00003 0.00007 -0.00006 0.00008 0.00000 -0.00007 0.00005 -0.00007 0.00002 0.00002 0.00016 -0.00018 0.00000 -0.00006 0.00006 -0.00010 0.00005 0.00004 0.00012 0.00007 -0.00018 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00005 0.00005 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00010 -0.00006 -0.00003 -0.00004 0.00000 0.00005 -0.00003 -0.00006 0.00009 -0.00010 0.00005 0.00006 -0.00070 -0.00305 0.00448 0.00212 0.00343 0.00246 -0.00185 -0.00282 -0.00108 -0.00079 0.00129 0.00159 -0.00062 -0.00070 0.00036 0.00028 0.00075 0.00063 -0.00020 -0.00033 -0.00006 0.00006 0.00010 0.00022 0.00018 0.00021 0.00002 0.00004 -0.00094 -0.00097 -0.00097 -0.00077 -0.00081 -0.00080 -0.00024 -0.00016 -0.00019 -0.00011 -0.00003 -0.00006 -0.00008 -0.00011 0.00012 0.00011 0.00009 0.00017 0.00017 0.00014 0.00005 -0.00007 -0.00024 -0.00037 0.00004 -0.00031 0.00034 -0.00001 0.00030 0.00001 0.00042 0.00013 -0.00014 -0.00021 0.00022 0.00015 -0.00009 -0.00033 -0.00002 -0.00026 -0.00017 0.00007 0.00012 0.00037 0.00004 -0.00003 0.00052 0.00016 0.00008 -0.00017 0.00006 -0.00004 0.00007 -0.00011 0.00005 -0.00004 0.00002 -0.00010 0.00001 0.00001 -0.00002 -0.00005 0.00009 0.00008 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 -0.00008 -0.00001 -0.00001 -0.00075 -0.00068 -0.00048 -0.00051 -0.00014 0.00000 0.00000 0.00007 -0.00008 0.00007 -0.00001 -0.00006 0.00006 -0.00007 0.00001 0.00003 0.00018 -0.00020 0.00002 -0.00009 0.00007 -0.00010 0.00006 0.00003 0.00013 0.00002 -0.00015 0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00003 0.00001 -0.00007 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00007 0.00002 -0.00010 -0.00001 0.00011 -0.00005 -0.00009 0.00014 -0.00016 0.00007 0.00009 -0.00073 -0.00437 0.00563 0.00199 0.00391 0.00287 -0.00263 -0.00367 -0.00214 -0.00163 0.00154 0.00205 -0.00063 -0.00045 0.00043 0.00060 0.00064 0.00047 -0.00038 -0.00056 0.00005 0.00022 0.00020 0.00037 0.00024 0.00021 0.00010 0.00007 -0.00109 -0.00114 -0.00115 -0.00094 -0.00099 -0.00100 -0.00014 -0.00031 -0.00015 -0.00033 -0.00020 -0.00017 -0.00018 -0.00016 0.00016 0.00017 0.00013 0.00015 0.00016 0.00012 -0.00002 -0.00033 -0.00053 -0.00084 -0.00006 -0.00016 0.00047 0.00037 0.00035 0.00021 0.00067 0.00053 0.00011 -0.00009 0.00021 0.00001 -0.00041 -0.00048 -0.00022 -0.00029 0.00002 0.00008 0.00015 0.00022 3.71362 3.71504 2.62308 2.68185 1.93177 2.65694 1.93665 2.67330 2.68750 2.66553 2.68605 2.87181 2.67953 2.67233 2.87209 2.07010 2.07540 2.07316 2.69198 2.68666 2.08577 2.08989 2.09107 2.09037 2.09099 2.08511 2.65284 2.06849 2.65375 2.06316 2.66789 2.66733 2.06153 2.13174 2.03018 2.07050 2.13422 2.05957 2.07057 2.11919 2.06917 2.09477 2.07644 2.10686 2.09989 2.08245 2.09162 2.10908 2.09580 2.09237 2.09488 2.10190 2.09033 2.09095 2.11501 2.08305 2.08513 2.07368 2.11503 2.09440 1.95024 1.94164 1.93837 1.88260 1.87918 1.86833 1.94461 1.93956 1.94528 1.86802 1.88246 1.88054 2.07308 2.10485 2.10525 2.06851 2.08736 2.12729 2.06716 2.06340 2.15262 2.06884 2.06706 2.14728 2.03047 2.12663 2.12608 -1.69382 1.23753 1.78963 -1.56221 0.24829 -2.90405 3.04048 -0.11187 3.10171 -0.05375 0.17163 -2.98383 3.12759 0.00442 -0.00310 -3.12627 -3.12585 0.01436 0.00515 -3.13782 -0.00662 3.13636 3.13430 -0.00591 0.00621 -3.13702 -3.13472 0.00524 0.08128 2.18658 -2.01740 -3.06099 -0.95570 1.12351 0.00263 3.12577 -3.13015 -0.00701 -0.00422 3.13901 3.12847 -0.01149 -0.98807 1.09349 -3.09184 2.16247 -2.03915 0.05871 3.12729 -0.00976 -0.00060 -3.13765 -3.12382 0.02683 0.00374 -3.12879 3.14109 -0.00344 -0.00505 3.13361 -3.14117 -0.00314 -0.00886 3.12917 3.13739 -0.00406 -0.00065 3.14109 -3.14050 0.00094 0.00403 -3.13772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.008323 0.002618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.553896e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 16 17 4 5 22 11 23 8 9 9 10 12 8 10 13 19 20 21 14 15 24 25 26 27 28 29 17 30 16 31 18 18 32 1.9651 1.9659 1.3878 1.4191 1.0222 1.4061 1.0248 1.4147 1.4221 1.4106 1.4214 1.5197 1.4179 1.4142 1.5198 1.0954 1.0983 1.0971 1.4245 1.4217 1.1037 1.1059 1.1066 1.1062 1.1065 1.1034 1.4039 1.0946 1.4043 1.0918 1.4118 1.4115 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 3 3 11 3 3 8 9 9 10 8 8 10 5 5 7 5 5 6 6 6 7 4 4 14 6 6 6 24 24 25 7 7 7 27 27 28 11 11 17 11 11 16 1 1 15 2 2 14 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 22 22 11 23 23 8 9 9 10 12 12 10 13 13 7 19 19 6 20 20 7 21 21 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 31 31 15 18 18 14 18 18 17 32 32 122.1823 116.3599 118.6586 122.3109 118.0128 118.6352 121.4206 118.5512 120.0258 118.9672 120.7145 120.3182 119.3118 119.8452 120.841 120.0788 119.8737 120.0392 120.4286 119.7723 119.7991 121.1865 119.3463 119.4671 118.8055 121.1809 120.0085 111.7396 111.2497 111.0624 107.8668 107.6657 107.0459 111.4175 111.1327 111.455 107.027 107.857 107.7471 118.7787 120.5982 120.6225 118.5139 119.6004 121.8835 118.4454 118.2246 123.3297 118.5389 118.4392 123.0217 116.3469 121.8428 121.8103 -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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 22 22 4 4 22 22 3 3 23 23 3 3 9 9 3 3 8 8 10 10 12 12 9 9 12 12 9 9 9 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 15 15 4 4 14 14 11 11 30 30 11 11 31 31 1 1 15 15 2 2 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 11 23 11 23 8 9 8 9 14 15 14 15 7 19 7 19 6 20 6 20 5 20 5 20 7 21 7 21 24 25 26 24 25 26 5 19 5 19 6 21 6 21 27 28 29 27 28 29 17 30 17 30 16 31 16 31 2 18 2 18 1 18 1 18 17 32 17 32 16 32 16 -97.0065 71.1558 102.216 -89.6217 14.0019 -166.5544 174.357 -6.1994 177.8374 -2.9866 9.7456 -171.0784 179.2334 0.2787 -0.2021 -179.1568 -179.1345 0.7963 0.3171 -179.7521 -0.3821 179.6871 179.5712 -0.3596 0.3418 -179.75 -179.6117 0.2965 4.7193 125.3469 -115.5227 -175.3281 -54.7005 64.43 0.1585 179.1115 -179.3358 -0.3828 -0.2306 179.8614 179.2586 -0.6495 -56.6215 62.6426 -177.1568 123.8921 -116.8438 3.3568 179.1814 -0.54 -0.0045 -179.7259 -178.9785 1.5463 0.1876 -179.2876 179.9513 -0.209 -0.3273 179.5123 -179.9821 -0.1751 -0.5195 179.2875 179.7827 -0.2048 -0.0247 179.9879 -179.9383 0.0491 0.2219 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9711999999998 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.703008 0.000000 5.465654 6.516407 0.000000 5.344635 5.280781 1.428742 0.000000 5.814317 7.478668 1.447180 2.413906 0.000000 7.413652 9.860185 3.716494 4.819636 2.422819 0.000000 6.291046 8.560603 3.761947 4.247633 2.420050 2.430943 0.000000 5.531847 7.323021 2.493227 2.852291 1.399678 2.811975 1.404480 0.000000 6.793989 8.819456 2.430361 3.658591 1.410046 1.399275 2.812311 2.444694 0.000000 7.190197 9.746352 4.235054 5.055653 2.793734 1.404656 1.400075 2.431068 2.430915 0.000000 4.177508 4.180496 2.404668 1.433768 3.357218 5.747908 4.861008 3.494821 4.661194 5.830812 0.000000 8.623155 11.267894 4.937496 6.147104 3.798973 1.495127 3.794478 4.307027 2.510936 2.505068 7.115922 0.000000 6.513760 8.783446 4.991828 5.184220 3.784498 3.804076 1.494431 2.500999 4.306718 2.514662 5.566113 5.018776 0.000000 4.703500 2.859184 3.668171 2.431855 4.663533 7.073296 6.036893 4.695858 5.981045 7.097661 1.413456 8.453076 6.566038 0.000000 2.858866 4.706116 2.837660 2.490860 3.499016 5.645677 4.685043 3.485725 4.710565 5.636276 1.411040 6.989680 5.307956 2.448044 0.000000 1.914237 4.160195 4.220693 3.738852 4.848114 6.894309 5.734722 4.660800 6.043513 6.762621 2.410236 8.230374 6.106424 2.789283 1.390271 0.000000 4.156258 1.915638 4.806841 3.702361 5.726288 8.078406 6.857101 5.601841 7.056689 7.993008 2.413334 9.476774 7.199939 1.392060 2.790483 2.388893 0.000000 2.860447 2.861904 5.066022 4.247719 5.840054 8.037121 6.760715 5.623515 7.120355 7.881659 2.819993 9.414385 7.025650 2.443451 2.444925 1.398711 1.395559 0.000000 5.048188 6.404750 2.744465 2.557943 2.166701 3.900264 2.165440 1.088305 3.432310 3.416727 2.901209 5.395305 2.703856 3.934660 2.965681 4.003082 4.747622 4.811473 0.000000 7.272684 9.154873 2.640640 3.981747 2.175812 2.156393 3.897018 3.429141 1.084734 3.413016 5.024984 2.718004 5.391428 6.307907 5.149310 6.492679 7.425439 7.541251 4.331600 0.000000 7.927005 10.695899 5.320141 6.119667 3.879598 2.160008 2.159625 3.415263 3.411845 1.085873 6.859113 2.703032 2.727379 8.107209 6.600003 7.653283 8.955098 8.787274 4.313858 4.305715 0.000000 6.294347 7.034931 1.033014 2.047421 2.074093 3.936503 4.486209 3.332476 2.545875 4.723826 3.129845 4.938572 5.810577 4.228878 3.694746 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5.717765 3.451306 1.091771 2.187187 3.903070 3.469505 3.530053 4.300946 6.393398 2.961045 3.711355 6.358001 7.231995 6.550226 6.129976 5.437379 6.643630 4.360181 0.000000 3.025744 3.030695 6.226403 5.356238 6.982770 9.134718 7.922208 6.824801 8.199361 8.999403 3.950507 10.478348 8.175704 3.463889 3.467345 2.192837 2.192198 1.090918 6.045195 8.556082 9.890935 6.736459 5.904523 10.658297 11.313102 10.691029 8.237305 7.520068 9.198089 4.361440 4.372760 0.000000 0.3087185 0.1114444 0.0916571 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9045 NPrTT= 44941 LenC2= 8178 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 6.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -676.902742135346 -676.987537199453 -0.084795064106 -677.185666067154 -0.198128867702 -677.195198483516 -0.009532416361 -677.227450556119 -0.032252072603 -677.228736400514 -0.001285844395 -677.228810216554 -0.000073816041 -677.228838138159 -0.000027921604 -677.228838971479 -0.000000833320 -677.228839178765 -0.000000207286 -677.228839182583 -0.000000003818 -677.228839183771 -0.000000001188 -677.228839183808 -0.000000000037 -677.228839183848 -0.000000000040 -677.228839184 14 6.567055049243e+02 -3.851500846155e+03 1.373383237673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 939524096 MDV= 693937573 LenX= 693937573 LenY= 693893032 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.07903142e+00 -7.55883523e-02 1.23021430e+00 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 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000645263 -0.008595610 -0.014884319 0.014933031 0.008556990 0.004670044 -0.020933585 0.011072450 0.002153460 0.021776022 -0.013045437 -0.002252611 0.011043588 -0.014290090 0.012374746 -0.004586897 -0.004781938 0.005218869 -0.002703797 0.003832746 -0.002664487 0.004976454 0.000081218 0.001207082 0.000277821 0.004548470 -0.006051036 0.002439392 0.000571573 -0.000229209 -0.005684167 0.010833543 0.011145143 -0.009764051 -0.006087781 0.001652210 0.001110776 0.008289916 -0.008454124 -0.003264424 0.001132720 0.003215767 -0.016840930 -0.004938717 0.003011148 0.002999946 0.001519660 0.003311763 -0.001965301 -0.000941513 0.002043380 0.009987838 -0.001120216 -0.010271338 0.003639693 0.001780210 0.000279806 0.000492374 -0.006001323 0.005951029 -0.005715348 0.001344111 -0.003864479 0.002199391 -0.003595582 -0.005540868 -0.001882585 0.005586969 -0.003753412 0.001680508 -0.002406483 0.003609858 -0.003933083 0.002421912 0.000082198 -0.001957236 -0.002268733 -0.003399537 0.001831001 0.003941349 0.001137057 0.003122988 -0.000099290 -0.003060679 -0.004311800 -0.000775932 -0.000914529 -0.000284069 0.002148976 0.003115791 0.001526166 0.001069863 0.001468261 0.000435548 0.000215970 -0.000306983 0.021776022 0.006458111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.246485905091 -677.246656793292 -0.000170888201 -677.246652864998 0.000003928294 -677.246658527065 -0.000005662067 -677.246658578585 -0.000000051520 -677.246658604856 -0.000000026271 -677.246658605828 -0.000000000972 -677.246658606101 -0.000000000274 -677.246658606099 0.000000000002 -677.246658606 9 6.560682257952e+02 -3.820997741122e+03 1.358380286350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 939524096 MDV= 693937573 LenX= 693937573 LenY= 693893032 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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 -14.063354 -14.055067 -9.974223 -9.973480 -9.971889 -9.951924 -9.925439 -9.923398 -9.919903 -9.915802 -9.914517 -9.900663 -9.896192 -9.892812 -9.890674 -9.890098 -0.944030 -0.823706 -0.795844 -0.768360 -0.765626 -0.731080 -0.707670 -0.689049 -0.676496 -0.661664 -0.621985 -0.618845 -0.574352 -0.566298 -0.546761 -0.524736 -0.497810 -0.489927 -0.470258 -0.457584 -0.437470 -0.428708 -0.414073 -0.395916 -0.388999 -0.377018 -0.375371 -0.366909 -0.365749 -0.360739 -0.349361 -0.349118 -0.331462 -0.328232 -0.325217 -0.311505 -0.306681 -0.297292 -0.296993 -0.262905 -0.259510 -0.254646 -0.246357 -0.221720 -0.212294 -0.198801 -0.182273 -0.065769 -0.056491 -0.042565 -0.033363 -0.032379 -0.022682 0.035199 0.036684 0.041766 0.051032 0.055827 0.063319 0.065057 0.065768 0.088315 0.089529 0.095399 0.097038 0.107762 0.115058 0.123966 0.142075 0.146753 0.153570 0.154390 0.158554 0.164739 0.169536 0.175916 0.178856 0.182916 0.184013 0.200810 0.212841 0.221001 0.229454 0.246598 0.250762 0.255535 0.257731 0.264541 0.266601 0.277219 0.291413 0.294721 0.299549 0.308251 0.320511 0.329426 0.335010 0.341748 0.345840 0.351465 0.353096 0.363599 0.370810 0.375065 0.382283 0.388136 0.393670 0.394535 0.396543 0.402353 0.409616 0.418269 0.422908 0.427217 0.428259 0.431533 0.436346 0.443214 0.452377 0.461797 0.467316 0.471984 0.476112 0.479486 0.485732 0.509082 0.516102 0.556949 0.571899 0.578387 0.588501 0.598613 0.602076 0.624255 0.628180 0.636372 0.653335 0.660372 0.670133 0.712552 0.744510 0.763373 0.773276 0.786826 0.809903 0.822578 0.846819 0.861037 0.897052 0.899551 0.927018 0.939307 0.960041 0.972025 0.979442 0.994602 1.014195 1.021662 1.050869 1.062029 1.067452 1.077932 1.098892 1.109425 1.125170 1.136891 1.244273 1.245374 1.269597 1.288068 1.311447 1.319322 1.378073 1.427847 1.456410 1.534392 7.028703 8.047306 22.261864 22.303750 22.513126 22.530827 22.557618 22.567395 22.633948 22.641576 22.650181 22.670538 22.693727 22.705636 22.757989 22.796850 31.469115 31.527585 22.047585 22.047831 15.956749 15.957495 15.957284 15.956395 15.953994 15.954262 15.953828 15.956522 15.956377 15.954045 15.953837 15.956029 15.954188 15.955959 1.972926 1.542548 1.522210 0.818459 1.483248 1.045846 1.498487 1.563519 1.440126 1.646864 1.452844 1.491890 1.599259 1.465951 1.483057 1.514636 1.470626 1.279737 1.338780 1.377951 1.289452 1.401626 1.325519 1.135516 1.136540 0.917109 1.194475 1.142266 0.939841 1.221654 1.115428 1.284431 1.184340 1.212021 1.216745 1.320559 1.305863 1.426909 0.840808 1.160989 0.880919 0.763710 0.908289 1.043993 1.181817 1.503778 1.498168 1.461629 1.419603 1.563326 1.401740 1.411692 1.513448 0.480902 1.056702 0.541317 0.536006 0.489727 0.279317 0.564811 0.909486 1.134121 1.619412 1.105841 1.521406 1.158199 1.349736 1.794144 1.208639 1.361632 1.154247 1.225421 1.319965 1.257796 1.393320 0.864508 0.997285 1.024548 1.190324 1.024436 1.842352 1.048886 1.564045 1.542270 1.677687 1.203499 1.250482 1.264981 1.101837 1.239178 1.398444 1.271077 1.391892 1.412071 1.452787 1.302259 1.516499 1.662428 1.467551 1.583298 1.598452 2.376595 1.685876 1.760461 1.693707 1.741005 2.397743 2.038166 1.737248 1.673264 2.164462 1.801082 1.726213 1.431713 1.876082 2.033992 1.957141 2.230621 1.870016 1.723519 2.013350 1.655236 1.446851 1.288904 1.618623 1.712469 1.820470 2.446602 1.961473 2.159779 2.575172 3.167838 2.255474 2.286134 2.475460 2.408506 2.429102 1.891963 2.422333 2.177806 2.202060 2.303034 2.194528 2.246511 2.301409 2.572887 2.631155 2.880794 3.110703 3.123987 2.806021 2.855064 2.887670 2.946851 2.904604 2.931017 2.985482 2.721382 2.877798 2.704247 2.819953 2.555537 2.752932 2.713573 2.909145 2.782494 2.613430 2.632236 2.641355 2.695204 2.640513 2.704075 2.975252 3.137392 3.722492 3.819229 3.266683 3.501656 57.399401 57.410556 57.390689 57.401675 57.414560 57.411714 57.391378 57.391120 57.394027 57.396680 57.396750 57.394264 57.381907 57.383458 80.092253 80.045231 6.560682257952D+02 PT2950.500S 2018-01-11T05:47:43.000+01:00 Mulliken charges: 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 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.020813 0.019788 -0.410744 -0.401816 0.455122 0.528438 0.510980 -0.479626 -0.689672 -0.623219 0.452705 -0.827175 -0.833774 -0.414072 -0.253993 -0.191987 -0.164987 -0.203543 0.268855 0.236621 0.245508 0.277160 0.283089 0.221757 0.229553 0.233602 0.231217 0.235959 0.224456 0.249966 0.296817 0.272203 0.00000 -9.95192 -9.92544 -9.92340 -9.91990 -9.91580 -9.91452 -9.90066 -9.89619 -9.89281 -9.89067 -9.89010 -0.94403 -0.82371 -0.79584 -0.76836 -0.76563 -0.73108 -0.70767 -0.68905 -0.67650 -0.66166 -0.62199 -0.61884 -0.57435 -0.56630 -0.54676 -0.52474 -0.49781 -0.48993 -0.47026 -0.45758 -0.43747 -0.42871 -0.41407 -0.39592 -0.38900 -0.37702 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0.60071 0.32638 0.08391 -1.10010 -0.18233 0.19142 0.27147 -1.75005 -0.40308 0.28326 1.23539 -0.25890 0.72862 -0.18047 -0.31789 0.13160 -0.32697 0.63165 -0.53966 -0.26402 0.14464 -0.30489 0.65172 0.40142 -0.27141 0.05344 0.18309 0.17853 -0.27375 0.12322 0.93676 0.22029 -0.55090 0.82483 0.72424 0.29828 0.53489 -0.06739 -0.03596 -0.29535 0.58024 -0.09610 -0.10694 0.45884 1.43909 0.74806 -1.94424 1.59292 -1.31936 -0.25677 1.47145 -0.51538 1.84891 -0.45601 0.21984 0.18907 -0.44316 0.24650 -0.18176 -0.41184 0.54719 0.92144 -0.09900 0.27147 -0.03167 -0.07511 0.34755 -0.90147 1.12321 -0.20261 -1.55921 -0.78592 -0.05829 0.98237 -0.31516 0.38878 -0.04674 0.33220 -0.02287 -0.42889 -0.22488 -2.34207 3.01291 -1.03227 0.87048 -0.07701 -0.85743 -1.88859 1.15367 -0.53810 0.24189 -1.09809 -0.04386 -0.08093 0.00934 -0.03907 0.20532 -0.02164 0.03043 0.00354 -0.00130 -0.00880 -0.02677 0.00012 0.00436 -0.11029 0.02058 -0.01772 0.00516 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21446 0.78658 1.36971 1.13690 1.15316 0.54377 0.35768 0.37358 0.02586 0.01515 0.01541 1.21449 0.78544 1.13387 1.16458 1.36138 0.34999 0.37967 0.54526 0.01570 0.01651 0.02433 1.15905 0.83130 0.80841 0.75184 0.94512 1.02304 1.13863 0.18715 0.24679 0.35469 1.15903 0.83131 0.80828 0.73945 0.95519 1.03029 1.12752 0.19656 0.23853 0.34860 1.17444 0.81402 0.77088 0.29374 0.84004 0.89536 0.82692 -0.08754 -0.08321 0.04502 1.17444 0.81403 0.76075 0.36798 0.88914 0.85660 0.82151 -0.14538 -0.05963 0.00147 1.17444 0.81400 0.75975 0.37850 0.90400 0.84976 0.81224 -0.22163 -0.02467 0.04744 1.17428 0.81406 0.74037 0.56844 0.92179 0.87681 0.84971 0.17645 0.21969 0.19418 1.17429 0.81407 0.74033 0.57331 0.89422 0.88160 0.86819 0.20649 0.24146 0.26854 1.17434 0.81402 0.74397 0.57818 0.90946 0.86939 0.84996 0.23940 0.18798 0.24178 1.17445 0.81405 0.77427 0.29448 0.83836 0.88924 0.83077 -0.03629 -0.07500 -0.01271 1.17420 0.81432 0.72332 0.73470 0.89419 0.90904 0.92764 0.18278 0.21305 0.24077 1.17419 0.81431 0.72294 0.73683 0.93440 0.89272 0.90417 0.25510 0.18417 0.20158 1.17427 0.81413 0.74303 0.53891 0.87439 0.89062 0.88578 0.07883 0.18206 0.22418 1.17428 0.81410 0.74713 0.52591 0.91019 0.88767 0.85013 0.11912 0.18197 0.10613 1.17455 0.81395 0.75013 0.66582 0.92238 0.79839 0.79670 0.03883 0.08337 0.10863 1.17455 0.81399 0.75185 0.64386 0.82164 0.81176 0.88495 0.02671 0.08568 0.12454 1.17432 0.81410 0.75022 0.52209 0.91402 0.85097 0.87182 0.16691 0.01280 0.14719 0.51421 0.22941 0.51547 0.25805 0.51631 0.24858 0.49558 0.20103 0.49366 0.20623 0.51179 0.26801 0.50829 0.26292 0.50757 0.25934 0.50844 0.26499 0.50756 0.25812 0.51154 0.26498 0.51090 0.23935 0.50766 0.20354 0.50875 0.21676 Mulliken charges: 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 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.007732 0.008789 -0.446018 -0.434744 0.510352 0.519092 0.506161 -0.535764 -0.662503 -0.608464 0.508392 -0.814005 -0.820421 -0.406191 -0.316635 -0.152748 -0.139530 -0.224451 0.256379 0.226472 0.235108 0.303389 0.300103 0.220207 0.228790 0.233091 0.226569 0.234325 0.223482 0.249748 0.288798 0.274495 0.00000 -1.31162076e+00 9.97692603e-02 1.00743305e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3338 0.2536 2.5606 4.2113 -130.8188 -122.8196 -120.5122 2.5968 1.7345 -3.4479 -6.1019 1.8973 4.2046 2.5968 1.7345 -3.4479 -277.2129 -11.4436 80.5974 -84.7182 -19.1707 -1.4810 -68.9811 -2.2601 32.2931 14.1975 -8765.6743 -1830.9194 -1206.1658 -310.3354 198.4915 -338.4370 -153.5221 212.2748 -155.5361 -1802.5397 -1696.0854 -470.5330 -88.7019 80.2279 -112.9139 0 -677.2466586 8.595E-9 4.378E-5 -4.5366253,1.4105836,3.1260417,1.9306929,1.2895676,-2.5634262 C01 [X(C14H14Br2N2)] -1.3116208 0.0997693 1.0074331 @ -0.000006081 0.000028064 0.000018617 -0.000029606 -0.000026128 0.000003049 0.000136811 -0.000127596 -0.000136367 0.000089850 0.000064925 0.000009712 -0.000074640 0.000094881 0.000056166 0.000059295 -0.000019179 0.000002547 -0.000002769 -0.000029314 0.000003864 0.000004019 -0.000024577 -0.000002259 -0.000075387 -0.000017158 -0.000006330 -0.000028925 0.000023092 -0.000045821 -0.000162664 -0.000024365 0.000154028 0.000040123 0.000016557 -0.000018801 0.000004235 -0.000013642 0.000031584 0.000086708 0.000001232 -0.000024162 0.000065270 0.000012068 -0.000075504 -0.000007014 0.000007125 0.000024178 -0.000036504 0.000002110 0.000006206 -0.000007233 0.000008139 -0.000004373 -0.000009313 0.000006136 -0.000016731 0.000005485 0.000017159 -0.000014594 0.000024354 -0.000001297 0.000016053 -0.000031255 -0.000005375 0.000048834 -0.000029794 0.000012314 -0.000018518 -0.000010293 -0.000001528 -0.000016221 0.000000321 -0.000007074 0.000005117 0.000003267 0.000011533 0.000001900 -0.000005046 -0.000006908 -0.000005216 -0.000005320 -0.000000295 0.000003845 0.000010259 0.000010129 -0.000002777 -0.000008372 0.000000415 -0.000005342 -0.000006167 -0.000005475 -0.000007416 0.000006388 -0.000005966 0.000014729 355.9711999999998 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000238707 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9711999999998 0 1 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000238707-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 000238707 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000052 0.138968 0.030415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.411472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.3025644276 210 478 210 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9711999999998 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.808657 0.000000 5.557085 6.633844 0.000000 5.368887 5.341045 1.387802 0.000000 6.085978 7.477001 1.419089 2.457170 0.000000 7.751425 9.841185 3.740077 4.906195 2.458500 0.000000 7.108093 8.361306 3.761975 4.323798 2.454083 2.470215 0.000000 6.194290 7.186914 2.471485 2.910441 1.414670 2.844453 1.417936 0.000000 6.924155 8.861367 2.442409 3.721309 1.422128 1.410600 2.836953 2.457062 0.000000 7.824980 9.605652 4.238008 5.132063 2.819303 1.421370 1.414186 2.444142 2.439703 0.000000 4.240034 4.245976 2.447271 1.406085 3.403697 5.821104 4.951775 3.576473 4.706357 5.907461 0.000000 8.850025 11.299827 4.988979 6.253241 3.855639 1.519720 3.858770 4.364134 2.547390 2.551602 7.200104 0.000000 7.639578 8.475321 5.014018 5.281227 3.844117 3.864680 1.519835 2.542711 4.356749 2.552168 5.688257 5.102100 0.000000 4.769638 2.910807 3.727310 2.436481 4.636739 7.059207 5.893671 4.572513 5.998086 7.000232 1.424489 8.483995 6.374678 0.000000 2.909119 4.777288 2.884944 2.463366 3.672255 5.848897 5.146834 3.906520 4.794459 5.983958 1.421677 7.141637 5.907613 2.464958 0.000000 1.965143 4.220148 4.287446 3.727058 5.014383 7.097822 6.207826 5.068087 6.125756 7.121388 2.428885 8.380431 6.751332 2.804498 1.404335 0.000000 4.217224 1.965932 4.880519 3.712185 5.740195 8.098152 6.822673 5.583745 7.083327 7.971404 2.434230 9.520575 7.151248 1.403854 2.811366 2.398831 0.000000 2.911919 2.915505 5.157474 4.265349 5.947708 8.163377 7.005499 5.841675 7.187854 8.070932 2.859591 9.522485 7.361406 2.474433 2.478750 1.411827 1.411495 0.000000 5.841513 6.204658 2.712695 2.599220 2.178313 3.939791 2.183034 1.095440 3.449110 3.438998 2.987696 5.459451 2.747695 3.746862 3.489495 4.511738 4.708021 5.078684 0.000000 7.157498 9.277699 2.661961 4.030443 2.186259 2.176179 3.935197 3.449889 1.098260 3.437996 5.049616 2.755384 5.454988 6.380158 5.089987 6.434523 7.471210 7.544519 4.353194 0.000000 8.657284 10.521957 5.335068 6.207473 3.916396 2.179992 2.174849 3.437306 3.432092 1.097094 6.947390 2.749296 2.755345 8.000020 6.985231 8.060073 8.929938 9.001166 4.344753 4.342609 0.000000 5.916568 7.194119 1.022206 2.056856 2.109528 4.020727 4.560763 3.379770 2.615379 4.799128 3.071913 5.041243 5.906256 4.322160 3.402208 4.772657 5.451348 5.686865 3.724721 2.392926 5.878763 0.000000 6.276615 5.354074 2.076571 1.024799 2.906796 5.240092 4.514574 3.174429 4.140391 5.376632 2.099616 6.591737 5.360904 2.613215 3.374018 4.524898 4.007240 4.830232 2.776703 4.489388 6.415774 2.653823 0.000000 8.965139 11.500502 4.966164 6.303896 4.076319 2.184120 4.652577 4.886761 2.657228 3.473572 7.302756 1.103747 6.008485 8.626780 7.237219 8.511232 9.690148 9.687365 5.961944 2.401499 3.820327 4.792512 6.669926 0.000000 9.831150 11.941563 5.706504 6.895142 4.525275 2.179648 4.191276 4.874380 3.309739 2.839998 7.926977 1.105915 5.270366 9.140408 8.000803 9.261713 10.236299 10.338242 5.952291 3.571280 2.744651 5.790166 7.095509 1.786145 0.000000 8.830100 11.759695 5.630183 6.897249 4.478730 2.177787 4.229719 4.868196 3.251860 2.901868 7.695025 1.106562 5.332052 9.008746 7.452050 8.591201 9.936783 9.796620 5.940439 3.479863 2.862388 5.720598 7.337162 1.784381 1.779041 0.000000 8.095447 8.140172 5.213007 5.251633 4.191162 4.533483 2.182061 2.844880 4.874194 3.308365 5.695506 5.812755 1.106189 6.179158 6.152350 6.984686 7.005995 7.412285 2.769651 5.951626 3.558185 6.136336 5.130614 6.666162 5.880701 6.186112 0.000000 6.972459 8.042056 5.241663 5.395262 4.208050 4.493990 2.178731 2.880749 4.861110 3.265079 5.526200 5.754007 1.106508 6.151420 5.568596 6.220501 6.731910 6.799975 2.834467 5.938076 3.494828 6.181796 5.597437 6.635878 6.063501 5.845247 1.779002 0.000000 8.512236 9.555965 5.909086 6.298887 4.633481 4.075177 2.180401 3.464406 4.871639 2.655836 6.757510 5.061348 1.103392 7.476073 6.918153 7.756225 8.242856 8.409635 3.819337 5.951036 2.395395 6.737086 6.371326 6.072862 5.068675 5.177469 1.785967 1.784976 0.000000 5.864183 3.005038 4.061159 2.674937 4.945759 7.352874 6.137440 4.840267 6.307697 7.265133 2.194236 8.782832 6.566939 1.094599 3.460298 3.899042 2.175876 3.460304 3.991866 6.696829 8.251975 4.629799 2.413999 8.925703 9.336788 9.408130 6.200973 6.473581 7.659663 0.000000 3.024999 5.868969 2.554444 2.701037 3.180383 5.116681 4.778002 3.638700 4.075969 5.400242 2.178643 6.305468 5.717764 3.451306 1.091771 2.187187 3.903070 3.469504 3.530053 4.300946 6.393397 2.961045 3.711354 6.358000 7.231995 6.550226 6.129975 5.437378 6.643629 4.360181 0.000000 3.025744 3.030695 6.226404 5.356237 6.982770 9.134718 7.922207 6.824800 8.199361 8.999402 3.950507 10.478349 8.175704 3.463888 3.467344 2.192837 2.192198 1.090919 6.045194 8.556081 9.890935 6.736458 5.904522 10.658297 11.313103 10.691029 8.237305 7.520068 9.198089 4.361439 4.372760 0.000000 C14H14Br2N2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9711999999998 AuxInfo=1/0/N:12,13,10,9,8,18,14,15,6,7,17,16,5,11,2,1,3,4/E:(1,2)(4,5)(7,8)(9,10)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32BrBrNNC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;;s5s7;s5s6;s6s7;s4;s6;s7;s11;s11;s1s15;s2s14;s16s17;s8;s9;s10;s3;s4;s12;s12;s12;s13;s13;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087185 0.1114444 0.0916571 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= 9045 NPrTT= 44941 LenC2= 8178 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 6.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -676.933855388495 -677.006579843147 -0.072724454652 -677.201408550330 -0.194828707183 -677.205306349324 -0.003897798994 -677.244947589658 -0.039641240334 -677.246504411934 -0.001556822276 -677.246597370091 -0.000092958157 -677.246630240389 -0.000032870298 -677.246631410128 -0.000001169739 -677.246631615865 -0.000000205737 -677.246631620850 -0.000000004985 -677.246631621897 -0.000000001047 -677.246631621986 -0.000000000090 -677.246631622011 -0.000000000025 -677.246631622 14 6.560679611142e+02 -3.820996982563e+03 1.358379825400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283728. IVT= 153778 IEndB= 153778 NGot= 939524096 MDV= 693937229 LenX= 693937229 LenY= 693892688 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523562 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139653. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 9.35D-15 1.01D-09 XBig12= 4.94D+02 8.59D+00. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.35D-15 1.01D-09 XBig12= 9.66D+01 1.65D+00. 96 vectors produced by pass 2 Test12= 9.35D-15 1.01D-09 XBig12= 6.22D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 9.35D-15 1.01D-09 XBig12= 4.68D-04 2.90D-03. 71 vectors produced by pass 4 Test12= 9.35D-15 1.01D-09 XBig12= 7.97D-08 3.59D-05. 9 vectors produced by pass 5 Test12= 9.35D-15 1.01D-09 XBig12= 8.83D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 9.35D-15 1.01D-09 XBig12= 1.74D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.479 -26.325 193.187 15.044 -1.617 146.303 450.920 -53.228 350.667 37.315 0.945 275.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.700S 2018-01-11T06:02:25.000+01:00 -14.06336 -14.05507 -9.97423 -9.97348 -9.97190 -9.95193 -9.92544 -9.92340 -9.91991 -9.91581 -9.91453 -9.90067 -9.89620 -9.89282 -9.89069 -9.89010 -0.94404 -0.82371 -0.79585 -0.76837 -0.76563 -0.73108 -0.70767 -0.68905 -0.67650 -0.66167 -0.62199 -0.61885 -0.57436 -0.56631 -0.54676 -0.52474 -0.49782 -0.48993 -0.47026 -0.45759 -0.43748 -0.42871 -0.41408 -0.39592 -0.38900 -0.37702 -0.37538 -0.36691 -0.36575 -0.36074 -0.34936 -0.34912 -0.33147 -0.32823 -0.32522 -0.31151 -0.30669 -0.29730 -0.29700 -0.26291 -0.25951 -0.25465 -0.24636 -0.22172 -0.21229 -0.19880 -0.18228 -0.06577 -0.05649 -0.04257 -0.03337 -0.03238 -0.02269 0.03519 0.03668 0.04177 0.05102 0.05583 0.06330 0.06505 0.06576 0.08829 0.08953 0.09539 0.09703 0.10774 0.11505 0.12396 0.14207 0.14675 0.15355 0.15438 0.15855 0.16473 0.16953 0.17590 0.17885 0.18290 0.18400 0.20080 0.21284 0.22100 0.22944 0.24658 0.25075 0.25552 0.25773 0.26454 0.26660 0.27721 0.29140 0.29466 0.29952 0.30820 0.32050 0.32939 0.33500 0.34175 0.34582 0.35145 0.35309 0.36360 0.37080 0.37504 0.38229 0.38813 0.39365 0.39452 0.39655 0.40236 0.40962 0.41818 0.42290 0.42719 0.42823 0.43153 0.43635 0.44322 0.45240 0.46180 0.46731 0.47196 0.47612 0.47949 0.48569 0.50907 0.51606 0.55694 0.57188 0.57839 0.58851 0.59861 0.60205 0.62424 0.62817 0.63638 0.65332 0.66042 0.67015 0.71253 0.74449 0.76337 0.77328 0.78681 0.80990 0.82256 0.84680 0.86103 0.89704 0.89955 0.92701 0.93931 0.96003 0.97202 0.97944 0.99460 1.01418 1.02167 1.05085 1.06200 1.06744 1.07793 1.09887 1.10941 1.12517 1.13688 1.24426 1.24538 1.26960 1.28805 1.31145 1.31934 1.37806 1.42783 1.45639 1.53435 7.02867 8.04726 22.26186 22.30374 22.51312 22.53082 22.55761 22.56739 22.63394 22.64157 22.65018 22.67054 22.69372 22.70563 22.75799 22.79684 31.46911 31.52758 1-A. Mulliken charges: 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 Br Br N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.007748 0.008765 -0.445941 -0.434747 0.510330 0.519068 0.506046 -0.535736 -0.662379 -0.608522 0.508432 -0.814052 -0.820389 -0.406152 -0.316798 -0.152783 -0.139515 -0.224396 0.256370 0.226425 0.235134 0.303391 0.300114 0.220214 0.228826 0.233121 0.226577 0.234324 0.223479 0.249732 0.288828 0.274487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br N N C C C C C C C C C C C C C C 0.007748 0.008765 -0.142550 -0.134633 0.510330 0.519068 0.506046 -0.279366 -0.435954 -0.373388 0.508432 -0.131892 -0.136009 -0.156420 -0.027970 -0.152783 -0.139515 0.050091 0.00000 -1.33145017e+00 -7.17286309e-01 -6.76969074e-01 2.80478860e+02 -2.63252189e+01 1.93186698e+02 1.50435147e+01 -1.61653530e+00 1.46302881e+02 -4.4320 -0.9020 -0.0002 0.0005 0.0006 3.9275 16.3291 17.3649 19.2969 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 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|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 16.1162 17.2571 19.1510 27.4634 37.7562 108.1017 110.1566 119.3423 164.1625 172.0245 187.6955 198.1574 220.4003 231.2670 251.0035 264.5415 297.6493 330.4550 358.3940 367.4630 426.6454 495.9539 504.1069 511.5558 514.9785 527.8903 544.6346 559.9474 584.4984 641.9609 667.3053 676.5782 703.1420 711.9785 836.5786 849.3008 851.3217 862.5436 877.6455 880.9603 886.7885 935.2452 958.0140 967.0300 981.6572 1017.4004 1026.6968 1045.2775 1049.7512 1085.7573 1097.2799 1147.7936 1177.9696 1209.7560 1250.0093 1280.4774 1297.6412 1343.3479 1358.6845 1390.6064 1396.1691 1396.7297 1410.8053 1418.2189 1439.4987 1446.9062 1469.6348 1470.6749 1473.2807 1484.3607 1490.3793 1515.6183 1565.2548 1601.4650 1619.2108 1621.9098 2976.3210 2977.1551 3054.3250 3056.5987 3082.6525 3085.3366 3107.7050 3120.8597 3141.6681 3152.3895 3186.9247 3195.5424 3470.9646 3515.4739 7.6110 1.7997 4.6536 1.4189 1.1544 11.2582 9.4363 9.2186 4.2253 5.0060 4.2855 3.5736 3.0805 3.7056 5.5642 3.2935 4.6573 2.8268 2.0808 3.7000 2.9968 1.7348 5.0529 3.9414 3.8874 2.6494 4.3937 4.0957 2.9819 5.8676 3.0876 2.9854 2.0030 8.4262 1.4207 1.5518 1.5092 1.3199 1.4332 7.1182 1.4485 2.5404 2.8982 5.5538 5.6392 1.5185 1.9513 1.5348 1.5922 1.8198 1.6052 1.8560 1.3954 2.6751 1.1874 1.6138 2.0349 3.4788 3.5715 5.7563 1.2761 1.2348 3.1808 2.1343 2.2325 3.0721 1.0474 1.0465 1.2625 1.5103 1.4473 1.9023 4.0790 7.1261 5.5791 5.8789 1.0372 1.0370 1.0975 1.0975 1.0991 1.0988 1.0910 1.0917 1.0911 1.0922 1.0920 1.0939 1.0768 1.0774 0.0012 0.0003 0.0010 0.0006 0.0010 0.0775 0.0675 0.0774 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