Gaussian 09 GINC-KIMIK2033 CBGUSER 000189256 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.05649999999986 0 1 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18371.inp" -scrdir="/scratch/" chk=000189256.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 000189256 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 79 14 14 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 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 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 2 2 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 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 13 3 4 6 5 17 7 8 9 10 18 19 20 11 21 12 22 13 23 14 24 15 25 15 26 16 16 27 28 29 1.919 1.4195 1.4531 1.499 1.4321 1.0335 1.4083 1.4108 1.4093 1.4136 1.1013 1.1041 1.1012 1.3973 1.087 1.3938 1.0909 1.3923 1.0909 1.3932 1.0875 1.3964 1.0896 1.3996 1.0898 1.3943 1.4009 1.091 1.0869 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 7 3 3 9 2 2 2 18 18 19 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 17 17 7 8 8 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 15 26 26 9 16 16 16 27 27 12 28 28 14 29 29 113.3548 113.466 115.2764 121.7992 107.9632 114.1226 119.9722 120.1838 119.487 121.8 118.0454 119.9282 110.0289 108.1627 114.5709 106.8731 108.2431 108.6853 119.7951 121.1915 119.0078 119.8951 120.2739 119.8305 118.4792 120.7522 120.7454 119.8031 120.4408 119.7506 120.7046 119.3849 119.9103 120.6382 119.5342 119.8276 118.622 118.8394 122.5384 120.8826 119.7031 119.4136 119.4788 120.3274 120.1938 118.3636 121.2815 120.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 17 17 2 2 8 8 2 2 7 7 3 3 10 10 3 3 9 9 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 1 1 9 9 10 10 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 17 5 17 7 8 7 8 18 19 20 18 19 20 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 1 16 1 16 16 27 16 27 12 28 12 28 11 28 11 28 14 29 14 29 13 29 13 29 83.149 -141.8983 -50.8363 84.1164 -160.9673 25.9269 -27.8447 159.0495 -44.5206 -160.9267 77.6914 -177.5918 66.0021 -55.3797 -33.5412 151.932 -166.0132 19.46 -172.8247 6.2987 0.3292 179.4526 173.0517 -6.6801 -0.0874 -179.8192 -174.5015 3.7597 -0.0756 178.1856 174.1639 -4.9766 -0.469 -179.6096 -0.4526 179.6993 -179.5951 0.5567 -0.0363 179.9512 179.6967 -0.3158 -179.5806 0.2569 2.1581 -178.0044 0.8506 -179.4635 179.9972 -0.317 0.3279 -179.7036 -179.8248 0.1438 -0.0817 179.9497 179.9308 -0.0378 179.946 -0.2484 0.1088 179.9144 -0.6686 179.5239 179.6447 -0.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6924 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.16D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00225 0.00567 0.01045 0.01137 0.01340 0.01801 0.01941 0.01975 0.02003 0.02040 0.02069 0.02099 0.02102 0.02109 0.02116 0.02117 0.02130 0.02136 0.02140 0.02150 0.02174 0.02182 0.02482 0.06913 0.07509 0.15500 0.15505 0.15907 0.15969 0.15994 0.16000 0.16001 0.16004 0.16029 0.16055 0.16130 0.16267 0.16424 0.17232 0.21783 0.21919 0.22030 0.22208 0.22696 0.23436 0.23646 0.24256 0.24600 0.25005 0.25040 0.29903 0.33029 0.33498 0.33653 0.33756 0.34668 0.34734 0.34792 0.34828 0.34854 0.35002 0.35102 0.35162 0.35574 0.38477 0.39115 0.41000 0.41286 0.41762 0.42042 0.42354 0.44397 0.44935 0.45096 0.45312 0.46159 0.46408 0.46508 0.47378 0.51460 RFO step: Lambda=-1.40522368D-08. 1 2 3 0.00160911 0.00000111 0.00000000 0.00002344 0.00002344 0.00002344 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 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 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 3.72383 2.64049 2.68705 2.78765 2.65410 1.93728 2.69249 2.69318 2.68884 2.69170 2.08035 2.10015 2.08757 2.66803 2.06691 2.66218 2.06696 2.65540 2.06450 2.66046 2.07255 2.66955 2.07154 2.67502 2.07136 2.66364 2.67693 2.07026 2.06894 2.06445 2.05896 2.03514 2.11793 2.13554 2.06205 2.08362 2.10761 2.10041 2.07509 2.11020 2.08466 2.08832 1.88754 1.96906 1.92521 1.90117 1.88551 1.89352 2.09635 2.10630 2.08052 2.09804 2.08429 2.10075 2.06954 2.08769 2.12587 2.09264 2.09364 2.09691 2.11154 2.07770 2.09392 2.11104 2.07857 2.09356 2.06259 2.07296 2.14763 2.11821 2.08575 2.07922 2.07429 2.10448 2.10441 2.05002 2.11665 2.11652 1.92632 -1.28317 -1.60565 1.46805 2.81720 -0.33809 0.08538 -3.06991 0.50034 -1.60364 2.55888 -3.04572 1.13348 -0.98718 -0.08714 3.05244 3.12316 -0.02045 3.11984 -0.02748 -0.00825 3.12762 -3.12356 0.00296 0.00459 3.13110 3.13876 -0.01729 -0.00081 3.12633 3.14029 -0.00081 -0.00330 3.13879 0.00705 -3.14067 -3.12890 0.00656 0.00038 3.13561 -3.12599 0.00924 -3.14072 0.00215 0.01567 -3.12465 0.00626 -3.13964 -3.13583 0.00145 -0.00200 3.13907 -3.13741 0.00366 -0.00172 3.14039 -3.13690 0.00522 -3.13967 0.00272 0.00064 -3.14015 -0.00489 3.13591 3.14100 -0.00139 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00005 -0.00005 0.00019 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00020 0.00003 0.00010 0.00001 -0.00014 -0.00020 -0.00003 0.00006 -0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00006 -0.00005 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00009 -0.00010 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00231 0.00041 -0.00132 0.00139 0.00072 0.00077 -0.00030 -0.00025 -0.00090 -0.00081 -0.00080 0.00014 0.00023 0.00024 0.00123 0.00118 -0.00152 -0.00157 0.00004 0.00004 0.00000 -0.00001 -0.00006 -0.00010 -0.00001 -0.00005 -0.00011 -0.00014 -0.00006 -0.00009 0.00011 0.00009 0.00006 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00006 0.00005 0.00001 0.00002 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 0.00003 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00008 -0.00010 -0.00002 -0.00007 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00011 -0.00003 -0.00007 0.00008 -0.00005 0.00007 -0.00002 -0.00002 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00027 -0.00057 0.00009 -0.00020 -0.00015 -0.00009 -0.00050 -0.00044 0.00018 0.00013 0.00018 0.00053 0.00048 0.00054 -0.00027 -0.00005 0.00003 0.00025 0.00002 -0.00004 -0.00004 -0.00010 -0.00001 -0.00001 0.00004 0.00005 0.00018 0.00015 -0.00005 -0.00007 -0.00013 -0.00015 0.00009 0.00007 -0.00001 0.00000 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00005 0.00006 -0.00002 -0.00001 0.00007 -0.00005 0.00004 -0.00012 -0.00003 -0.00007 -0.00012 0.00013 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00025 0.00001 0.00023 0.00014 -0.00005 0.00004 -0.00008 0.00013 -0.00005 0.00000 -0.00006 0.00006 0.00006 -0.00004 0.00006 -0.00004 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00010 -0.00012 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00002 -0.00257 -0.00016 -0.00123 0.00119 0.00057 0.00067 -0.00080 -0.00069 -0.00072 -0.00068 -0.00062 0.00068 0.00071 0.00078 0.00095 0.00112 -0.00149 -0.00132 0.00006 0.00000 -0.00004 -0.00010 -0.00007 -0.00011 0.00003 0.00000 0.00007 0.00001 -0.00010 -0.00016 -0.00002 -0.00006 0.00015 0.00011 0.00000 0.00001 0.00006 0.00008 0.00001 -0.00002 0.00005 0.00002 0.00000 -0.00001 0.00006 0.00005 -0.00009 -0.00003 -0.00004 0.00002 0.00004 0.00005 0.00003 0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 -0.00004 0.00008 -0.00002 -0.00003 0.00007 -0.00009 0.00001 3.72371 2.64046 2.68699 2.78754 2.65423 1.93727 2.69248 2.69319 2.68880 2.69166 2.08036 2.10014 2.08758 2.66800 2.06693 2.66217 2.06695 2.65540 2.06449 2.66047 2.07254 2.66955 2.07153 2.67497 2.07136 2.66362 2.67690 2.07025 2.06893 2.06445 2.05921 2.03515 2.11815 2.13569 2.06200 2.08366 2.10754 2.10054 2.07503 2.11021 2.08460 2.08838 1.88760 1.96902 1.92527 1.90113 1.88554 1.89346 2.09638 2.10628 2.08051 2.09806 2.08439 2.10064 2.06953 2.08772 2.12584 2.09260 2.09366 2.09692 2.11155 2.07768 2.09394 2.11105 2.07854 2.09358 2.06263 2.07298 2.14758 2.11819 2.08577 2.07921 2.07426 2.10449 2.10443 2.05008 2.11661 2.11649 1.92374 -1.28333 -1.60688 1.46924 2.81777 -0.33742 0.08459 -3.07060 0.49963 -1.60432 2.55826 -3.04504 1.13420 -0.98641 -0.08619 3.05356 3.12167 -0.02177 3.11990 -0.02748 -0.00829 3.12751 -3.12362 0.00285 0.00463 3.13110 3.13883 -0.01728 -0.00091 3.12617 3.14027 -0.00087 -0.00315 3.13890 0.00705 -3.14066 -3.12884 0.00664 0.00039 3.13559 -3.12594 0.00926 -3.14071 0.00214 0.01573 -3.12460 0.00618 -3.13967 -3.13587 0.00147 -0.00196 3.13911 -3.13738 0.00370 -0.00177 3.14034 -3.13692 0.00519 -3.13961 0.00268 0.00072 -3.14018 -0.00491 3.13598 3.14091 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004989 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312014e-08 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 13 3 4 6 5 17 7 8 9 10 18 19 20 11 21 12 22 13 23 14 24 15 25 15 26 16 16 27 28 29 1.9706 1.3973 1.4219 1.4752 1.4045 1.0252 1.4248 1.4252 1.4229 1.4244 1.1009 1.1114 1.1047 1.4119 1.0938 1.4088 1.0938 1.4052 1.0925 1.4079 1.0967 1.4127 1.0962 1.4156 1.0961 1.4095 1.4166 1.0955 1.0948 1.0925 -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 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 3 3 4 2 2 5 2 2 7 3 3 9 2 2 2 18 18 19 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 1 1 9 10 10 16 11 11 12 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 17 17 7 8 8 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 15 26 26 9 16 16 16 27 27 12 28 28 14 29 29 117.9695 116.6046 121.3482 122.3575 118.1469 119.3827 120.7573 120.3445 118.8936 120.9058 119.4424 119.6517 108.1481 112.8187 110.3065 108.9291 108.032 108.4908 120.1121 120.6822 119.2048 120.2088 119.4212 120.3643 118.5758 119.6157 121.8032 119.8995 119.9567 120.1438 120.9824 119.0436 119.9731 120.9535 119.0935 119.952 118.1779 118.7717 123.0503 121.3644 119.5044 119.1307 118.848 120.5779 120.5741 117.4574 121.275 121.2675 -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 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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 17 17 2 2 8 8 2 2 7 7 3 3 10 10 3 3 9 9 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 1 1 9 9 10 10 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 5 17 5 17 7 8 7 8 18 19 20 18 19 20 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 1 16 1 16 16 27 16 27 12 28 12 28 11 28 11 28 14 29 14 29 13 29 13 110.3699 -73.5202 -91.9969 84.113 161.4138 -19.3711 4.8921 -175.8928 28.6676 -91.8816 146.6132 -174.507 64.9438 -56.5615 -4.9926 174.8917 178.9439 -1.1718 178.7535 -1.5745 -0.4728 179.1991 -178.9665 0.1694 0.2631 179.399 179.8379 -0.9906 -0.0462 179.1254 179.9252 -0.0462 -0.1891 179.8395 0.404 -179.9473 -179.2728 0.3759 0.0217 179.6572 -179.106 0.5295 -179.9498 0.1234 0.8977 -179.0292 0.3588 -179.8881 -179.6698 0.0833 -0.1149 179.8552 -179.7603 0.2097 -0.0987 179.9313 -179.731 0.2989 -179.8898 0.156 0.0366 -179.9176 -0.2799 179.6743 179.966 -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 0 264.05649999999986 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654996 0.000000 5.338869 1.419537 0.000000 5.518286 1.453116 2.400434 0.000000 4.177019 2.491650 1.432067 3.230687 0.000000 5.582290 1.499012 2.440657 2.493740 2.989493 0.000000 5.913909 2.477841 3.686206 1.408332 4.389302 2.867594 0.000000 5.663839 2.482581 2.784493 1.410769 3.508091 3.777017 2.435079 0.000000 2.860252 3.003946 2.482752 3.256460 1.409323 3.256987 4.130199 3.542809 0.000000 4.697521 3.709594 2.439843 4.586016 1.413637 4.098744 5.785975 4.728946 2.443872 0.000000 6.410027 3.752984 4.819386 2.427259 5.457615 4.258784 1.397319 2.797127 5.034118 6.856727 0.000000 6.176604 3.754204 4.173346 2.427522 4.779569 4.909809 2.798711 1.393758 4.563790 5.995128 2.415051 0.000000 1.919022 4.380169 3.733813 4.608289 2.407508 4.468082 5.384826 4.767153 1.392323 2.778523 6.174656 5.643371 0.000000 4.171605 4.893273 3.718073 5.618148 2.428384 5.116913 6.724776 5.693488 2.809255 1.393184 7.713220 6.835711 2.400436 0.000000 6.535104 4.258071 5.023003 2.810238 5.626882 5.112323 2.427979 2.426884 5.224056 6.953858 1.396406 1.399626 6.294053 7.768788 0.000000 2.864925 5.182884 4.243086 5.646623 2.814986 5.285604 6.573030 5.729700 2.443519 2.430399 7.435758 6.702991 1.394257 1.400855 7.499204 0.000000 6.206102 1.997030 1.033501 3.188495 2.080553 2.834294 4.429450 3.567712 3.355877 2.563782 5.604255 4.954913 4.485603 3.951190 5.829192 4.752645 0.000000 6.011634 2.142575 2.608754 3.427399 3.062185 1.101271 3.944543 4.591545 3.627536 3.841930 5.339991 5.827725 4.699611 4.879474 6.147284 5.256995 2.645466 0.000000 6.415487 2.120849 3.343512 2.788456 4.062947 1.104134 2.699426 4.176535 4.261198 5.183624 4.043485 5.138815 5.476249 6.220633 5.094734 6.360388 3.642536 1.771377 0.000000 4.695813 2.198319 2.916171 2.806640 2.973336 1.101238 2.992403 4.031079 2.780318 4.119130 4.277376 5.049528 3.827300 4.884647 5.158627 4.778445 3.519076 1.784609 1.791905 0.000000 6.178961 2.719803 4.063707 2.179566 4.725978 2.531978 1.086966 3.429602 4.474869 6.087247 2.146404 3.885430 5.689150 7.015555 3.403518 6.861968 4.705837 3.580172 2.042142 2.624922 0.000000 5.735596 2.712520 2.450879 2.175296 3.129910 4.131262 3.426884 1.090858 3.445737 4.131337 3.887948 2.155256 4.587584 5.117679 3.412563 5.329994 3.119996 4.744405 4.709211 4.446768 4.339580 0.000000 2.965283 2.752131 2.736973 2.596801 2.179082 2.998667 3.229834 3.003323 1.090869 3.437649 4.040802 3.859004 2.163676 3.899712 4.313290 3.428235 3.729302 3.674237 3.828230 2.426084 3.615422 3.235668 0.000000 5.784996 3.989329 2.659727 5.023071 2.176894 4.455643 6.287743 5.145965 3.431933 1.087520 7.402858 6.465963 3.866004 2.151125 7.487752 3.411677 2.349350 4.022481 5.473960 4.707402 6.573397 4.444325 4.342131 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1.49624 0.30755 0.96908 -0.94233 -1.66660 -0.36276 0.52834 0.12831 0.50724 0.37387 0.14459 -0.46626 0.43277 0.22810 0.09859 -0.50258 0.24771 -0.09592 -0.59004 -1.74393 -0.05605 0.48641 -0.45093 -0.60139 0.31165 0.02865 0.90460 -1.43477 -0.03696 -0.37886 0.75517 -3.48095 -0.55522 0.50495 1.95602 -1.37501 0.76370 0.64083 -0.62932 -0.90032 -0.07625 0.03245 -0.13382 -0.08601 -0.00271 -0.02433 -0.09879 0.00960 0.02825 0.03861 0.04582 -0.08965 0.01078 -0.02827 0.00820 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 18 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|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 1.21276 0.79134 1.37523 0.99624 1.30139 0.53825 0.21952 0.50260 0.02866 0.01171 0.01994 1.15941 0.83076 0.83460 0.78843 0.94356 1.15251 0.89373 0.18944 0.32176 0.05069 1.15929 0.83096 0.82836 0.80387 0.92680 0.99590 1.12620 0.15678 0.19862 0.39738 1.17442 0.81397 0.76862 0.33177 0.83506 0.79204 0.94143 0.05122 0.00881 -0.12267 1.17442 0.81401 0.77130 0.30918 0.86018 0.89007 0.81900 -0.14084 -0.08582 0.10824 1.17426 0.81430 0.73381 0.71579 0.94544 0.95402 0.78644 0.21239 0.23809 0.09928 1.17429 0.81409 0.74744 0.52242 0.86461 0.85941 0.92727 0.10542 0.19858 0.17486 1.17431 0.81408 0.75048 0.51695 0.88312 0.85213 0.90719 0.14726 0.16520 0.13332 1.17427 0.81403 0.74957 0.49004 0.93816 0.88488 0.83606 0.15192 0.00909 0.23042 1.17429 0.81413 0.74558 0.54028 0.90253 0.92192 0.82575 0.09368 0.20282 0.24265 1.17439 0.81409 0.75504 0.52171 0.86218 0.83072 0.92701 0.15458 0.15420 0.04483 1.17439 0.81410 0.75615 0.51232 0.85314 0.83060 0.93475 0.05575 0.14559 0.13611 1.17448 0.81392 0.74724 0.68371 0.95455 0.78176 0.81784 0.05037 -0.02156 0.22345 1.17440 0.81412 0.75823 0.50094 0.93278 0.90046 0.78442 0.11441 -0.00843 0.21552 1.17436 0.81416 0.75253 0.51876 0.87236 0.85060 0.90828 0.17047 0.20283 -0.00374 1.17432 0.81411 0.75122 0.51340 0.91909 0.90913 0.81363 0.10375 0.05960 0.18405 0.49768 0.21748 0.51242 0.25304 0.51279 0.25256 0.51290 0.23520 0.52039 0.24973 0.51319 0.21058 0.51118 0.19030 0.51833 0.24864 0.51953 0.25410 0.51911 0.25258 0.51731 0.24827 0.51981 0.24942 0.51473 0.23219 0.6435 -2.8086 0.5345 2.9306 -99.4510 -100.8975 -99.3552 -9.6410 -5.6827 -1.7889 0.4503 -0.9963 0.5460 -9.6410 -5.6827 -1.7889 -7.9875 -104.3845 -24.8147 -10.6587 -11.3437 -17.7647 -33.1540 -31.3647 -12.2911 9.6400 -3817.7498 -1535.8828 -665.2260 -270.8600 -124.8055 -195.4732 -37.4058 -14.6176 -86.4931 -925.2570 -768.7671 -366.3604 -22.4293 -11.1362 -68.7939 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 0 264.05649999999986 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550571 0.000000 5.366277 1.397288 0.000000 6.231753 1.421927 2.416186 0.000000 4.244713 2.454719 1.404491 3.457022 0.000000 5.999621 1.475161 2.444315 2.525955 3.339181 0.000000 7.150402 2.474696 3.709393 1.424805 4.783032 2.920151 0.000000 6.376390 2.469928 2.827805 1.425170 3.625435 3.828214 2.454278 0.000000 2.910798 2.885328 2.459683 3.776311 1.422872 3.606338 4.946972 4.016739 0.000000 4.770230 3.739656 2.442990 4.690546 1.424388 4.548181 6.061297 4.638604 2.461461 0.000000 8.049805 3.761661 4.860006 2.458022 5.889744 4.331860 1.411863 2.821891 6.019093 7.114571 0.000000 7.377408 3.756509 4.228356 2.456849 5.001300 4.982355 2.822602 1.408763 5.286802 5.957038 2.434975 0.000000 1.970567 4.288321 3.725733 5.140176 2.431413 4.920387 6.304193 5.223344 1.405175 2.799681 7.314975 6.414376 0.000000 4.239475 4.904406 3.728809 5.841242 2.451567 5.645581 7.203569 5.714240 2.830157 1.407857 8.229927 6.972807 2.415529 0.000000 8.165728 4.275779 5.084217 2.853976 5.996487 5.201613 2.458131 2.457601 6.178074 7.086906 1.412667 1.415557 7.378460 8.146220 0.000000 2.922968 5.155551 4.259659 6.058294 2.855302 5.828598 7.336587 5.991463 2.474206 2.462670 8.346053 7.201255 1.409535 1.416570 8.302873 0.000000 6.286992 2.086827 1.025165 2.870775 2.106287 2.961671 4.093588 3.136450 3.380806 2.630727 5.163696 4.445914 4.535566 4.031458 5.323439 4.836825 0.000000 5.619233 2.097539 2.516724 3.411797 3.061972 1.100874 3.991174 4.567228 3.320764 4.113787 5.400681 5.833735 4.477915 5.095588 6.196313 5.274377 3.042184 0.000000 7.099771 2.163976 3.017417 2.910524 4.132085 1.111352 3.024874 4.222399 4.620061 5.198489 4.363783 5.255884 5.940986 6.403397 5.330201 6.747972 3.194929 1.800223 0.000000 5.906857 2.127800 3.311710 2.812921 4.025933 1.104695 2.816994 4.178129 3.925121 5.339511 4.163988 5.174301 5.177043 6.307727 5.185221 6.266454 3.963830 1.784707 1.798386 0.000000 7.380829 2.724821 4.074534 2.194726 5.153037 2.570771 1.093764 3.453416 5.258589 6.463110 2.167176 3.916158 6.617675 7.600767 3.440099 7.695801 4.473678 3.655313 2.519815 2.241251 0.000000 5.954168 2.694832 2.496700 2.181505 3.010008 4.164840 3.444988 1.093788 3.545952 3.810267 3.915615 2.176881 4.617662 4.828210 3.448216 5.199007 2.763285 4.681794 4.654969 4.665142 4.360118 0.000000 3.021698 2.551134 2.696321 3.287329 2.180473 3.165299 4.254217 3.732167 1.092486 3.449734 5.313853 4.909272 2.187712 3.922543 5.604758 3.465835 3.715834 3.096247 4.248303 3.209543 4.501886 3.549852 0.000000 5.866973 4.069913 2.676366 4.958689 2.189038 4.858647 6.316088 4.855903 3.455837 1.096748 7.336804 6.132390 3.896420 2.176164 7.274591 3.453241 2.422325 4.470702 5.299914 5.786656 6.731113 4.020701 4.356611 0.000000 8.856492 4.639154 5.825044 3.445217 6.877694 4.957755 2.167435 3.918065 6.948817 8.133930 1.096211 3.432343 8.243061 9.251998 2.178216 9.328325 6.118697 6.049544 4.870612 4.638339 2.477741 5.011789 6.168420 8.355455 0.000000 7.737332 4.632499 4.868893 3.444257 5.481226 5.949703 3.918682 2.165119 5.787537 6.259507 3.431650 1.096115 6.771776 7.176723 2.180512 7.432536 5.016614 6.729623 6.249730 6.192042 5.012270 2.494695 5.535526 6.395698 4.343801 0.000000 5.095013 5.868171 4.608514 6.789686 3.442445 6.593195 8.172887 6.583187 3.925691 2.168283 9.176890 7.804558 3.410717 1.095535 9.031208 2.172052 4.734062 6.003609 7.273575 7.315797 8.586142 5.635670 5.018066 2.498160 10.214286 7.922524 0.000000 9.037313 5.370600 6.152143 3.948814 7.034751 6.270026 3.450522 3.449603 7.187364 8.085256 2.183547 2.186114 8.337046 9.113003 1.094838 9.253049 6.354007 7.278854 6.355102 6.203952 4.341857 4.352826 6.605799 8.252883 2.517292 2.519725 9.974197 0.000000 3.030895 6.223987 5.352113 7.103958 3.947738 6.854624 8.363288 6.993576 3.461603 3.455529 9.344104 8.150734 2.186110 2.192394 9.265333 1.092458 5.914006 6.257732 7.791706 7.235692 8.717412 6.182479 4.366642 4.358968 10.318825 8.318634 2.517011 10.184907 0.000000 0.6399792 0.1893769 0.1705093 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6824 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.79D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -624.923967711620 -624.986089414674 -0.062121703054 -625.136395480359 -0.150306065684 -624.820551383585 0.315844096774 -625.150676078191 -0.330124694606 -625.185779695627 -0.035103617436 -625.186167553675 -0.000387858048 -625.186173037391 -0.000005483716 -625.186175178319 -0.000002140928 -625.186175454413 -0.000000276094 -625.186175475748 -0.000000021336 -625.186175478582 -0.000000002834 -625.186175478656 -0.000000000074 -625.186175478669 -0.000000000013 -625.186175479 14 6.135999217807e+02 -3.437529802480e+03 1.203642752286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.53160772e-01 -1.10499811e+00 2.10298097e-01 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 35 7 7 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 -0.001200110 0.016003269 0.006183011 -0.000254106 0.024947668 0.013741913 0.013078283 -0.016356588 0.000120717 0.005307995 -0.020632042 0.000551058 -0.011053112 -0.010436422 -0.007611296 -0.009632295 -0.010267407 0.001185038 0.000518742 -0.002060268 0.006425538 0.006594337 -0.004105313 -0.006615672 -0.010461512 0.000006419 0.002724357 -0.002991290 -0.003774828 -0.000853570 -0.005191195 0.003979187 0.006782659 -0.000629602 0.003864338 -0.007605102 0.000870483 -0.000773039 0.000906446 0.008253330 -0.003522827 -0.002818237 -0.008669464 0.007754178 -0.003173377 0.011785329 0.005314605 -0.001333263 0.001332372 0.007313528 -0.005529192 0.000758978 -0.001127591 -0.003274166 0.001679105 -0.000207918 0.000520584 0.001188598 0.004612527 -0.000111643 0.000144346 -0.000929439 0.003486491 0.002138624 -0.002068932 0.000887855 -0.000742188 0.000388152 -0.000262624 -0.001018426 -0.005895018 -0.002072228 -0.002580018 0.001409286 0.003240720 0.000165864 0.001224573 -0.003932121 0.002689029 -0.000923024 -0.000725281 -0.004156775 0.003766197 -0.001243702 0.002074676 0.002496728 0.000405084 0.024947668 0.006452520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.198371820751 -625.198422574412 -0.000050753661 -625.198422401236 0.000000173176 -625.198422884740 -0.000000483504 -625.198422964287 -0.000000079547 -625.198422970481 -0.000000006193 -625.198422970655 -0.000000000175 -625.198422970689 -0.000000000034 -625.198422970702 -0.000000000013 -625.198422971 9 6.130877482649e+02 -3.386264633152e+03 1.178253105875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 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 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 -14.057721 -14.052760 -9.962512 -9.959745 -9.949441 -9.935483 -9.917172 -9.911688 -9.910989 -9.908766 -9.904631 -9.903576 -9.902464 -9.899632 -9.896088 -0.941679 -0.814311 -0.782860 -0.760051 -0.735094 -0.682449 -0.680554 -0.672648 -0.664023 -0.619531 -0.567538 -0.560505 -0.543712 -0.531335 -0.494114 -0.484833 -0.463017 -0.445586 -0.429831 -0.411535 -0.404418 -0.397519 -0.390474 -0.384539 -0.377486 -0.374618 -0.359612 -0.351091 -0.333003 -0.329055 -0.315652 -0.312914 -0.300781 -0.293506 -0.262003 -0.259231 -0.247901 -0.223513 -0.218143 -0.190873 -0.174984 -0.045710 -0.041587 -0.035181 -0.030330 -0.023206 0.046433 0.049097 0.054889 0.060874 0.070805 0.092984 0.096121 0.101977 0.106887 0.111410 0.119599 0.135208 0.137758 0.141298 0.145953 0.151573 0.156771 0.163628 0.171113 0.177569 0.200822 0.206866 0.212063 0.215098 0.235649 0.244817 0.251108 0.265890 0.267308 0.279141 0.285554 0.287554 0.295457 0.307016 0.315468 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1.683793 1.422427 1.457911 1.100315 1.569783 1.648869 1.538827 1.571075 1.630259 1.539536 1.470264 1.474279 1.557702 1.318190 1.237112 1.330503 1.352380 1.348349 1.397213 1.103460 1.188207 1.334312 1.324490 1.139263 1.171229 1.211721 1.035971 1.333645 1.054309 1.374633 1.308794 1.302269 1.207957 1.247493 1.083689 0.756559 1.126454 1.053847 1.495328 1.571632 1.381532 1.431096 1.385844 1.535078 1.539022 0.491361 1.334689 0.330733 0.739405 1.480978 1.201437 1.427256 1.540906 1.429409 1.304330 1.546567 1.212043 1.187271 1.159239 1.162274 1.254889 1.253495 1.367792 1.495162 1.466680 0.995920 1.451702 1.088212 1.550394 1.255435 1.400816 1.320433 1.320394 1.321644 1.580265 1.431135 1.318916 1.342785 1.523107 1.866873 1.476650 1.792239 1.367678 1.446110 1.417171 1.457026 1.919229 1.651396 1.966803 1.673874 1.708085 1.799825 1.839031 1.762905 1.612405 1.629989 1.928385 1.694722 2.084656 2.121466 1.898355 2.004902 1.795500 1.630279 1.495465 1.602189 2.027830 1.643360 1.882227 1.814198 2.113694 2.184975 2.261633 2.121862 3.263220 2.253986 3.237005 1.932026 2.101038 1.986275 2.283750 2.407269 2.617947 2.141426 2.465368 2.345982 2.782495 2.981679 2.723198 2.924010 2.931330 2.869709 2.958435 2.918186 2.868442 2.825066 2.796634 2.976015 2.796696 2.905910 2.884079 2.733310 2.656390 2.660490 2.575255 2.555875 2.593970 2.650083 2.694954 2.734528 2.734501 3.019259 3.122842 3.940482 3.957437 3.387832 57.404860 57.409963 57.397381 57.394239 57.405917 57.408566 57.405928 57.391104 57.392005 57.396548 57.396908 57.381199 57.380935 80.089819 80.047421 6.130877482650D+02 PT3780.800S 2017-10-24T16:27:55.000+02:00 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 Br N N 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 0.002361 -0.164899 -0.424158 0.405344 0.480270 -0.673816 -0.388386 -0.344052 -0.278433 -0.463627 -0.238742 -0.212901 -0.225747 -0.186852 -0.260593 -0.242303 0.284840 0.234534 0.234653 0.251897 0.229879 0.276227 0.298523 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0.43381 0.43599 0.44280 0.45281 0.45609 0.47386 0.48739 0.49404 0.51181 0.52195 0.53030 0.54093 0.56262 0.58183 0.60224 0.61203 0.62047 0.62634 0.63825 0.65482 0.66151 0.67960 0.69163 0.72803 0.74092 0.74828 0.81009 0.82635 0.86822 0.88903 0.91085 0.91691 0.94292 0.94864 0.96312 0.97691 0.98595 0.99558 1.00483 1.04068 1.05676 1.07777 1.09184 1.10704 1.11399 1.14996 1.16172 1.22127 1.24213 1.28331 1.33250 1.33791 1.43613 1.49552 1.50548 1.54526 7.53492 22.27086 22.29220 22.52900 22.54197 22.54816 22.55948 22.56133 22.63844 22.64016 22.68254 22.68604 22.76723 22.77622 31.50853 31.54165 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 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 -14.05772 -14.05276 -9.96251 -9.95975 -9.94944 -9.93548 -9.91717 -9.91169 -9.91099 -9.90877 -9.90463 -9.90358 -9.90246 -9.89963 -9.89609 -0.94168 -0.81431 -0.78286 -0.76005 -0.73509 -0.68245 -0.68055 -0.67265 -0.66402 -0.61953 -0.56754 -0.56051 -0.54371 -0.53133 -0.49411 -0.48483 -0.46302 -0.44559 -0.42983 -0.41154 -0.40442 -0.39752 -0.39047 -0.38454 -0.37749 -0.37462 -0.35961 -0.35109 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0.25923 0.51649 0.26237 0.51622 0.26116 0.51521 0.25633 0.51588 0.25674 0.51233 0.23658 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 Br N N 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 -0.014631 -0.169925 -0.455772 0.418702 0.495482 -0.650922 -0.377837 -0.361225 -0.309428 -0.444279 -0.221119 -0.210629 -0.163723 -0.174826 -0.262429 -0.254234 0.289530 0.249991 0.224624 0.238554 0.236776 0.258658 0.281607 0.226350 0.221147 0.222616 0.228464 0.227383 0.251095 0.00000 -4.68063059e-01 -1.42966889e+00 -1.06948732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1897 -3.6339 -0.2718 3.8333 -103.4151 -103.4037 -97.5300 -6.2272 -8.1055 -1.6458 -1.9655 -1.9541 3.9196 -6.2272 -8.1055 -1.6458 -109.3489 -100.4357 -47.3869 -37.1631 -23.3202 -37.6773 -48.0435 -32.2465 -22.6523 13.5329 -5015.4247 -1220.2388 -868.0696 -414.4683 -267.9502 -289.5007 -63.1110 -113.1930 -108.1953 -1135.2026 -1001.3574 -332.0287 -52.2699 -35.0104 -122.4470 0 -625.198423 5.116E-9 9.828E-6 -1.4612978,-1.4528367,2.9141345,-4.6297858,-6.0262371,-1.223619 C01 [X(C13H13Br1N2)] -0.4680631 -1.4296689 -0.1069487 @ -0.000001797 -0.000014855 -0.000014439 -0.000035166 -0.000033329 0.000007500 0.000010645 -0.000006093 -0.000001039 0.000012490 0.000016426 -0.000005895 0.000025040 0.000004493 0.000016685 0.000020137 0.000013336 -0.000019087 0.000003870 0.000006628 -0.000009509 -0.000011445 0.000005147 0.000004017 -0.000002342 -0.000001832 -0.000008731 -0.000014296 -0.000003738 -0.000008674 0.000009187 -0.000004622 0.000002460 -0.000007716 -0.000005676 0.000011046 0.000008619 0.000020797 -0.000001862 -0.000000009 0.000004785 0.000002014 0.000007682 -0.000001308 -0.000001297 -0.000016248 -0.000013706 -0.000000622 -0.000015472 0.000009874 0.000014344 0.000004616 -0.000000393 0.000006869 0.000004692 0.000002964 0.000001219 -0.000001756 -0.000002685 -0.000000007 0.000001320 -0.000002435 0.000004641 -0.000007815 0.000002019 -0.000001372 0.000002766 0.000001347 -0.000004731 0.000000380 0.000004965 0.000001401 0.000004685 -0.000000819 0.000004697 -0.000000352 -0.000002758 0.000003405 -0.000003017 0.000002278 -0.000002329 0.000003136 -0.000002082 0.000006362 -0.000001833 0.000001273 -0.000007067 264.05649999999986 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000189256 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.05649999999986 0 1 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15044.inp" -scrdir="/scratch/" chk=000189256-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 000189256 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 79 14 14 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 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 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 2 2 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 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| 0.000143 0.000036 0.075688 0.032087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.850389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.7253671325 187 431 187 56 56 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 29 29 29 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 0 264.05649999999986 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550571 0.000000 5.366277 1.397287 0.000000 6.231753 1.421927 2.416186 0.000000 4.244713 2.454719 1.404492 3.457022 0.000000 5.999621 1.475162 2.444315 2.525955 3.339181 0.000000 7.150402 2.474696 3.709393 1.424805 4.783032 2.920151 0.000000 6.376390 2.469927 2.827804 1.425170 3.625435 3.828214 2.454278 0.000000 2.910798 2.885328 2.459684 3.776311 1.422872 3.606338 4.946972 4.016738 0.000000 4.770230 3.739656 2.442990 4.690546 1.424388 4.548181 6.061297 4.638604 2.461461 0.000000 8.049804 3.761660 4.860005 2.458021 5.889743 4.331859 1.411862 2.821890 6.019092 7.114570 0.000000 7.377408 3.756508 4.228356 2.456849 5.001300 4.982355 2.822601 1.408763 5.286802 5.957038 2.434974 0.000000 1.970567 4.288321 3.725733 5.140176 2.431413 4.920387 6.304193 5.223344 1.405174 2.799681 7.314974 6.414376 0.000000 4.239475 4.904406 3.728809 5.841242 2.451567 5.645581 7.203569 5.714240 2.830157 1.407858 8.229926 6.972807 2.415529 0.000000 8.165728 4.275779 5.084217 2.853976 5.996487 5.201613 2.458131 2.457601 6.178074 7.086906 1.412666 1.415557 7.378460 8.146220 0.000000 2.922968 5.155551 4.259660 6.058294 2.855303 5.828599 7.336588 5.991463 2.474206 2.462671 8.346053 7.201255 1.409536 1.416570 8.302873 0.000000 6.286992 2.086827 1.025165 2.870776 2.106287 2.961672 4.093588 3.136451 3.380806 2.630727 5.163696 4.445915 4.535566 4.031457 5.323439 4.836825 0.000000 5.619232 2.097540 2.516724 3.411797 3.061972 1.100875 3.991175 4.567228 3.320763 4.113787 5.400681 5.833734 4.477914 5.095588 6.196312 5.274377 3.042185 0.000000 7.099772 2.163977 3.017417 2.910524 4.132085 1.111352 3.024874 4.222398 4.620061 5.198489 4.363783 5.255884 5.940986 6.403397 5.330201 6.747972 3.194930 1.800224 0.000000 5.906857 2.127800 3.311710 2.812921 4.025933 1.104695 2.816994 4.178128 3.925120 5.339511 4.163988 5.174301 5.177042 6.307727 5.185220 6.266453 3.963830 1.784707 1.798387 0.000000 7.380830 2.724821 4.074534 2.194725 5.153037 2.570771 1.093764 3.453416 5.258589 6.463110 2.167176 3.916158 6.617675 7.600767 3.440098 7.695801 4.473679 3.655313 2.519815 2.241252 0.000000 5.954168 2.694832 2.496700 2.181505 3.010008 4.164841 3.444988 1.093788 3.545952 3.810267 3.915615 2.176881 4.617662 4.828210 3.448216 5.199008 2.763285 4.681794 4.654970 4.665142 4.360118 0.000000 3.021698 2.551134 2.696321 3.287330 2.180473 3.165299 4.254217 3.732167 1.092486 3.449734 5.313853 4.909273 2.187711 3.922543 5.604759 3.465835 3.715835 3.096247 4.248304 3.209543 4.501887 3.549853 0.000000 5.866972 4.069912 2.676366 4.958689 2.189038 4.858646 6.316088 4.855902 3.455836 1.096748 7.336802 6.132390 3.896419 2.176164 7.274591 3.453240 2.422324 4.470702 5.299914 5.786656 6.731113 4.020700 4.356611 0.000000 8.856492 4.639154 5.825044 3.445217 6.877694 4.957755 2.167435 3.918065 6.948817 8.133930 1.096211 3.432343 8.243061 9.251998 2.178215 9.328326 6.118698 6.049544 4.870613 4.638340 2.477741 5.011789 6.168421 8.355455 0.000000 7.737332 4.632499 4.868893 3.444257 5.481227 5.949703 3.918682 2.165120 5.787537 6.259507 3.431650 1.096116 6.771776 7.176722 2.180512 7.432537 5.016614 6.729623 6.249730 6.192042 5.012270 2.494695 5.535527 6.395698 4.343802 0.000000 5.095013 5.868171 4.608514 6.789687 3.442445 6.593196 8.172887 6.583187 3.925691 2.168284 9.176889 7.804559 3.410717 1.095535 9.031209 2.172052 4.734062 6.003608 7.273575 7.315796 8.586142 5.635670 5.018066 2.498160 10.214286 7.922524 0.000000 9.037313 5.370600 6.152143 3.948814 7.034751 6.270026 3.450521 3.449603 7.187364 8.085256 2.183547 2.186114 8.337046 9.113003 1.094838 9.253049 6.354007 7.278854 6.355102 6.203952 4.341856 4.352826 6.605799 8.252883 2.517291 2.519726 9.974197 0.000000 3.030895 6.223987 5.352114 7.103959 3.947739 6.854625 8.363289 6.993576 3.461603 3.455529 9.344104 8.150734 2.186111 2.192394 9.265334 1.092458 5.914006 6.257732 7.791707 7.235692 8.717413 6.182479 4.366642 4.358967 10.318826 8.318634 2.517011 10.184907 0.000000 C13H13BrN2 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 0 264.05649999999986 AuxInfo=1/0/N:6,15,11,12,14,16,10,7,8,9,13,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrNNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s5;s7;s8;s1s9;s10;s11s12;s13s14;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399793 0.1893769 0.1705093 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= 7381 NPrTT= 37216 LenC2= 6824 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.79D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -624.936425792775 -624.986049936594 -0.049624143819 -625.146164198783 -0.160114262188 -625.154409818354 -0.008245619571 -625.197178642319 -0.042768823966 -625.198322956500 -0.001144314180 -625.198405835733 -0.000082879234 -625.198431120793 -0.000025285060 -625.198432488328 -0.000001367535 -625.198432719350 -0.000000231022 -625.198432726419 -0.000000007069 -625.198432728269 -0.000000001850 -625.198432728369 -0.000000000100 -625.198432728383 -0.000000000014 -625.198432728 14 6.130878020315e+02 -3.386264852796e+03 1.178253250903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 939524096 MDV= 784896199 LenX= 784896199 LenY= 784860789 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832855. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 8.15D-15 1.11D-09 XBig12= 4.18D+02 7.87D+00. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.15D-15 1.11D-09 XBig12= 7.37D+01 1.34D+00. 87 vectors produced by pass 2 Test12= 8.15D-15 1.11D-09 XBig12= 3.83D-01 9.39D-02. 87 vectors produced by pass 3 Test12= 8.15D-15 1.11D-09 XBig12= 2.95D-04 1.61D-03. 59 vectors produced by pass 4 Test12= 8.15D-15 1.11D-09 XBig12= 5.29D-08 2.27D-05. 8 vectors produced by pass 5 Test12= 8.15D-15 1.11D-09 XBig12= 4.86D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 8.15D-15 1.11D-09 XBig12= 1.03D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.882 -18.845 163.012 5.509 -9.855 132.787 373.571 -34.600 309.688 20.122 -28.905 251.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.700S 2017-10-24T16:35:19.000+02:00 -14.05772 -14.05275 -9.96251 -9.95974 -9.94944 -9.93548 -9.91716 -9.91169 -9.91098 -9.90876 -9.90463 -9.90358 -9.90247 -9.89963 -9.89609 -0.94167 -0.81431 -0.78286 -0.76005 -0.73509 -0.68245 -0.68055 -0.67265 -0.66402 -0.61953 -0.56754 -0.56050 -0.54371 -0.53133 -0.49412 -0.48483 -0.46302 -0.44558 -0.42983 -0.41153 -0.40442 -0.39752 -0.39047 -0.38454 -0.37749 -0.37461 -0.35961 -0.35109 -0.33300 -0.32906 -0.31565 -0.31291 -0.30078 -0.29351 -0.26200 -0.25923 -0.24791 -0.22351 -0.21814 -0.19087 -0.17498 -0.04571 -0.04158 -0.03518 -0.03033 -0.02320 0.04643 0.04909 0.05483 0.06089 0.07080 0.09298 0.09612 0.10198 0.10689 0.11141 0.11960 0.13521 0.13776 0.14130 0.14595 0.15157 0.15677 0.16363 0.17111 0.17757 0.20082 0.20687 0.21208 0.21510 0.23563 0.24482 0.25110 0.26589 0.26731 0.27914 0.28557 0.28755 0.29550 0.30700 0.31546 0.32646 0.33677 0.34239 0.35021 0.35186 0.35556 0.36304 0.36472 0.37209 0.37953 0.38051 0.39031 0.39559 0.39837 0.40636 0.41297 0.41391 0.41940 0.42529 0.43381 0.43598 0.44278 0.45278 0.45609 0.47386 0.48743 0.49403 0.51179 0.52195 0.53031 0.54093 0.56263 0.58185 0.60221 0.61202 0.62043 0.62634 0.63823 0.65483 0.66150 0.67956 0.69165 0.72802 0.74089 0.74828 0.81012 0.82635 0.86823 0.88906 0.91085 0.91692 0.94295 0.94864 0.96313 0.97692 0.98592 0.99557 1.00481 1.04069 1.05676 1.07776 1.09183 1.10703 1.11400 1.14998 1.16172 1.22128 1.24214 1.28331 1.33250 1.33792 1.43613 1.49552 1.50547 1.54527 7.53495 22.27086 22.29220 22.52900 22.54197 22.54816 22.55948 22.56133 22.63844 22.64016 22.68255 22.68604 22.76723 22.77621 31.50854 31.54166 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 Br N N 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 -0.014599 -0.169926 -0.455686 0.418612 0.495452 -0.650938 -0.377912 -0.361084 -0.309617 -0.444153 -0.221053 -0.210661 -0.163802 -0.174841 -0.262442 -0.254192 0.289510 0.249993 0.224640 0.238550 0.236814 0.258608 0.281672 0.226322 0.221141 0.222622 0.228483 0.227392 0.251096 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 Br N N C C C C C C C C C C C C C -0.014599 -0.169926 -0.166176 0.418612 0.495452 0.062245 -0.141099 -0.102476 -0.027945 -0.217831 0.000087 0.011961 -0.163802 0.053642 -0.035050 -0.003096 0.00000 8.07023228e-01 1.17781908e+00 4.85430526e-01 2.22882158e+02 -1.88450149e+01 1.63011872e+02 5.50934683e+00 -9.85466061e+00 1.32786820e+02 -7.1856 -0.0006 -0.0005 0.0005 2.9233 6.7841 17.3084 28.9525 38.4682 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 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 17.2740 28.8887 38.4344 83.0294 132.8335 156.7554 174.8799 182.1995 217.3757 261.1025 288.2242 297.3064 330.6652 377.0160 383.8915 412.1788 436.8924 504.9286 525.0580 545.9201 563.4348 611.4977 619.8383 652.0003 681.6578 694.7101 756.3928 757.8288 767.1636 824.7808 859.0236 865.1007 877.5200 888.6547 960.6532 962.5673 970.7893 976.8151 982.9211 990.2867 1026.6417 1057.5881 1083.7714 1092.2812 1104.7655 1115.6529 1170.5749 1173.7773 1189.6442 1218.7358 1267.4572 1286.3657 1321.6731 1333.9689 1376.9106 1385.3932 1420.1995 1432.4784 1446.4263 1458.2674 1467.5022 1484.0143 1488.3822 1496.6392 1575.3370 1585.2605 1612.1868 1619.4522 2938.3206 3041.3618 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