Gaussian 09 GINC-KIMIK2027 CBGUSER 000272843 EM64L-G09RevD.01 14-Mar-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 324.10669999999976 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25048.inp" -scrdir="/scratch/" chk=000272843.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 000272843 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 79 16 12 12 12 12 12 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 1 1 1 1 1 78.9183361 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 7 4 7 10 11 5 22 23 6 24 25 9 26 27 8 9 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.9726 1.204 1.5516 1.5508 1.5287 1.5278 1.5347 1.11 1.109 1.5341 1.1084 1.1093 1.5349 1.1083 1.1097 1.5313 1.5269 1.1137 1.1109 1.1113 1.4073 1.3997 1.4069 1.4007 1.3948 1.0934 1.3955 1.0901 1.3995 1.0896 1.3993 1.0917 1.3999 1.0896 1.3993 1.0886 1.3964 1.0889 1.3963 1.089 1.0883 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 7 7 10 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 9 9 26 2 2 3 1 1 1 7 7 9 6 6 6 8 8 29 3 3 12 3 3 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 10 11 11 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 3 8 8 7 9 28 9 28 28 8 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 109.3304 114.0157 106.7841 103.8324 113.6887 109.3617 113.8201 108.5269 110.3028 109.2487 109.5733 104.9834 113.0742 110.6847 108.8163 110.395 108.7415 104.7629 114.262 109.7243 109.0282 109.6692 108.4123 105.3543 123.4761 121.8798 114.644 108.8797 110.7201 104.6497 109.2501 111.7989 111.4526 112.1747 108.891 110.4305 110.1851 109.8363 105.0807 117.9934 122.8175 119.189 118.6137 122.3129 119.0013 120.3918 119.7471 119.8609 120.5016 120.0883 119.4084 120.2773 120.6689 119.0538 120.3399 120.7562 118.8847 120.1599 119.8213 120.0187 120.2104 119.8335 119.956 120.3183 119.669 120.0127 120.4088 119.5369 120.0538 119.6631 120.0887 120.2481 119.5368 120.1728 120.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 7 7 10 10 10 11 11 11 4 4 10 10 11 11 4 4 7 7 11 11 4 4 7 7 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 3 3 3 1 1 1 7 7 7 28 28 28 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 22 23 5 22 23 5 22 23 2 8 2 8 2 8 12 14 12 14 12 14 13 15 13 15 13 15 6 24 25 6 24 25 6 24 25 9 26 27 9 26 27 9 26 27 8 29 30 8 29 30 8 29 30 1 9 28 1 9 28 6 29 30 6 29 30 6 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 -39.9704 -161.8412 83.6574 -155.6714 82.4577 -32.0437 83.4323 -38.4386 -152.94 135.416 -44.4869 -102.5409 77.5562 16.2016 -163.7013 178.3498 -1.5908 59.4738 -120.4668 -62.2008 117.8586 82.7646 -94.1138 -156.5792 26.5424 -41.0542 142.0674 93.2836 -31.17 -145.7781 -145.2459 90.3005 -24.3075 -30.7391 -155.1927 90.1993 -72.9602 50.6684 165.5786 51.6511 175.2796 -69.8101 166.0591 -70.3124 44.5979 53.1781 175.4068 -69.7004 -70.4801 51.7486 166.6414 174.9781 -62.7932 52.0997 40.6255 -80.4047 155.754 -139.4699 99.4999 -24.3414 165.0313 43.5415 -71.7554 -75.0649 163.4454 48.1484 48.9804 -72.5093 172.1937 -179.6642 0.5056 0.2786 -179.5516 179.7688 -0.3121 -0.1711 179.748 -177.3439 3.1346 -0.3602 -179.8817 177.2531 -4.3584 0.3863 178.7748 -0.1775 179.7603 179.6524 -0.4097 0.2253 -179.6604 179.75 -0.1357 -0.0373 179.9938 -179.9577 0.0734 -0.2797 179.4774 -178.6981 1.059 -0.0332 179.9275 -179.9709 -0.0102 -0.1117 -179.9101 179.7738 -0.0246 0.1406 -179.8201 -179.8906 0.1487 0.1387 179.9369 -179.6172 0.181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13366 NPrTT= 67278 LenC2= 12408 LenP2D= 40568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 5.78D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00458 0.00538 0.00626 0.00790 0.00926 0.01452 0.01728 0.01916 0.02045 0.02053 0.02081 0.02097 0.02102 0.02109 0.02111 0.02114 0.02117 0.02120 0.02121 0.02122 0.02131 0.02132 0.02142 0.02191 0.02588 0.03251 0.03640 0.04363 0.04520 0.04633 0.04684 0.05120 0.05347 0.05405 0.06001 0.07477 0.07811 0.08361 0.08467 0.08617 0.08794 0.08909 0.09137 0.09630 0.10922 0.12465 0.12970 0.14918 0.15067 0.15884 0.15996 0.15999 0.16000 0.16000 0.16000 0.16005 0.16019 0.16035 0.16078 0.17267 0.18200 0.20298 0.21976 0.22001 0.22011 0.22032 0.22987 0.23428 0.23609 0.24066 0.26053 0.26707 0.27134 0.28184 0.28656 0.28914 0.29064 0.29578 0.30141 0.31975 0.32262 0.32441 0.32490 0.32592 0.32644 0.32669 0.32781 0.32960 0.33063 0.33932 0.34503 0.34820 0.34867 0.34927 0.34945 0.34980 0.35022 0.35105 0.35457 0.36720 0.41514 0.41700 0.42058 0.42451 0.45150 0.45658 0.45753 0.45899 0.45991 0.46057 0.46270 0.47924 0.85326 RFO step: Lambda=-5.17452978D-07. 1 2 3 0.00173325 0.00000121 0.00000000 0.00000085 0.00000048 0.00000048 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.84578 2.36740 2.96694 2.95310 2.94915 2.93209 2.93218 2.08889 2.09271 2.92755 2.09206 2.09167 2.93256 2.09687 2.09276 2.90647 2.92715 2.08179 2.08717 2.09060 2.68703 2.67910 2.68257 2.68123 2.66302 2.07073 2.66725 2.07099 2.67376 2.06728 2.67037 2.06599 2.67388 2.07024 2.67125 2.07111 2.66780 2.07108 2.66925 2.07094 2.07046 2.07072 1.93986 1.95981 1.88063 1.79876 1.96130 1.92434 2.01526 1.86034 1.92853 1.91681 1.88209 1.85451 1.98028 1.92749 1.89285 1.93119 1.87928 1.84680 2.02909 1.89164 1.90654 1.89701 1.87572 1.85649 2.13630 2.12163 2.02525 1.91860 1.91015 1.80337 1.92861 1.95184 1.94728 1.97572 1.89381 1.93943 1.89027 1.89439 1.86651 2.06734 2.14941 2.06617 2.07393 2.14262 2.06216 2.11077 2.08107 2.09135 2.11460 2.08597 2.08257 2.10671 2.10796 2.06835 2.10804 2.10031 2.07418 2.09884 2.08751 2.09683 2.09783 2.08867 2.09667 2.10133 2.08652 2.09533 2.10375 2.08465 2.09475 2.08254 2.10082 2.09983 2.07998 2.10155 2.10163 -0.84809 -2.98203 1.29339 -2.85280 1.29645 -0.71131 1.30791 -0.82603 -2.83379 2.55459 -0.58553 -1.62587 1.51719 0.44542 -2.69470 3.08141 -0.08566 0.99241 -2.17466 -1.10447 2.01165 1.46302 -1.57494 -2.67727 0.56796 -0.68136 2.56387 1.57385 -0.60586 -2.62216 -2.60584 1.49764 -0.51866 -0.59212 -2.77183 1.49506 -1.14556 0.99627 3.01211 1.03216 -3.10920 -1.09336 3.04272 -1.09864 0.91721 0.91672 3.01552 -1.22027 -1.22229 0.87651 2.92390 3.05845 -1.12594 0.92145 0.59412 -1.51602 2.58665 -2.54893 1.62411 -0.55640 2.81248 0.71167 -1.30884 -1.35554 2.82683 0.80633 0.82756 -1.27325 2.98943 3.12267 -0.01753 0.00532 -3.13489 -3.11922 0.00244 -0.00308 3.11858 -3.04218 0.10952 0.00059 -3.13089 3.04119 -0.13941 0.00257 3.10515 -0.00154 3.13642 3.13866 -0.00657 -0.00160 -3.13797 3.12990 -0.00647 -0.00295 3.13564 -3.12505 0.01354 -0.00476 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0.00001 -0.00017 0.00010 -0.00007 -0.00016 0.00013 -0.00031 -0.00002 -0.00002 0.00016 -0.00018 0.00000 0.00017 0.00018 -0.00015 0.00010 -0.00019 0.00000 0.00014 0.00000 -0.00004 0.00002 -0.00004 -0.00004 0.00011 -0.00003 0.00001 0.00019 0.00012 -0.00008 -0.00004 -0.00007 0.00003 -0.00010 0.00009 -0.00004 -0.00006 -0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00009 -0.00001 -0.00002 -0.00002 -0.00007 -0.00044 -0.00015 0.00005 0.00046 0.00016 0.00001 0.00000 -0.00008 -0.00006 0.00010 0.00002 -0.00005 0.00006 -0.00014 -0.00003 0.00001 0.00016 -0.00006 0.00018 -0.00022 0.00011 -0.00009 0.00008 -0.00001 -0.00033 0.00034 -0.00001 0.00005 -0.00033 -0.00009 0.00017 0.00020 0.00003 0.00006 -0.00014 -0.00002 -0.00013 0.00023 0.00019 -0.00022 0.00005 -0.00041 0.00047 -0.00006 -0.00004 -0.00002 0.00006 0.00007 -0.00008 0.00001 -0.00001 -0.00006 0.00008 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 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-0.00004 -0.00014 -0.00017 0.00015 -0.00033 -0.00001 0.00002 0.00013 -0.00008 0.00003 3.84595 2.36759 2.96680 2.95320 2.94896 2.93208 2.93232 2.08888 2.09267 2.92757 2.09202 2.09163 2.93267 2.09684 2.09276 2.90666 2.92727 2.08171 2.08713 2.09053 2.68706 2.67900 2.68265 2.68119 2.66296 2.07072 2.66718 2.07097 2.67376 2.06729 2.67040 2.06591 2.67388 2.07023 2.67124 2.07109 2.66775 2.07106 2.66916 2.07094 2.07044 2.07070 1.93979 1.95937 1.88048 1.79881 1.96176 1.92450 2.01527 1.86034 1.92846 1.91675 1.88219 1.85453 1.98023 1.92755 1.89271 1.93116 1.87928 1.84696 2.02903 1.89182 1.90632 1.89713 1.87563 1.85657 2.13629 2.12129 2.02560 1.91858 1.91020 1.80304 1.92852 1.95201 1.94748 1.97574 1.89387 1.93929 1.89025 1.89425 1.86674 2.06753 2.14918 2.06622 2.07352 2.14308 2.06209 2.11073 2.08104 2.09141 2.11467 2.08589 2.08258 2.10669 2.10790 2.06843 2.10801 2.10032 2.07421 2.09883 2.08752 2.09683 2.09780 2.08870 2.09668 2.10132 2.08652 2.09535 2.10383 2.08460 2.09474 2.08256 2.10082 2.09980 2.07996 2.10157 2.10163 -0.84686 -2.98074 1.29471 -2.85131 1.29800 -0.70975 1.30957 -0.82431 -2.83205 2.55338 -0.58683 -1.62761 1.51536 0.44412 -2.69609 3.08222 -0.08400 0.99349 -2.17272 -1.10403 2.01294 1.46339 -1.57447 -2.67679 0.56854 -0.68044 2.56488 1.57387 -0.60581 -2.62226 -2.60585 1.49765 -0.51880 -0.59209 -2.77177 1.49496 -1.14655 0.99553 3.01145 1.03118 -3.10992 -1.09400 3.04193 -1.09917 0.91675 0.91708 3.01591 -1.21965 -1.22222 0.87661 2.92423 3.05841 -1.12595 0.92168 0.59416 -1.51598 2.58637 -2.54881 1.62424 -0.55659 2.81333 0.71244 -1.30825 -1.35473 2.82756 0.80687 0.82867 -1.27222 2.99027 3.12300 -0.01714 0.00484 -3.13530 -3.11966 0.00212 -0.00267 3.11911 -3.04208 0.10989 0.00063 -3.13059 3.04100 -0.13964 0.00249 3.10504 -0.00131 3.13660 3.13882 -0.00645 -0.00157 -3.13796 3.12967 -0.00672 -0.00303 3.13571 -3.12525 0.01349 -0.00472 3.12982 -3.10784 0.02670 -0.00444 3.13831 3.14085 0.00042 -0.00060 -3.13519 3.13577 0.00118 0.00659 -3.13616 -3.13214 0.00830 0.00371 3.13830 -3.13078 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000034 0.007316 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.686191e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 7 4 7 10 11 5 22 23 6 24 25 9 26 27 8 9 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 2.0351 1.2528 1.57 1.5627 1.5606 1.5516 1.5516 1.1054 1.1074 1.5492 1.1071 1.1069 1.5518 1.1096 1.1074 1.538 1.549 1.1016 1.1045 1.1063 1.4219 1.4177 1.4196 1.4188 1.4092 1.0958 1.4114 1.0959 1.4149 1.094 1.4131 1.0933 1.415 1.0955 1.4136 1.096 1.4117 1.096 1.4125 1.0959 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 7 7 10 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 9 9 26 2 2 3 1 1 1 7 7 9 6 6 6 8 8 29 3 3 12 3 3 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 10 11 11 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 3 8 8 7 9 28 9 28 28 8 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 111.1457 112.2889 107.7521 103.0614 112.3745 110.2567 115.4657 106.5899 110.4969 109.8254 107.8358 106.2554 113.4617 110.437 108.4526 110.6489 107.6747 105.8136 116.2583 108.383 109.2366 108.6909 107.4707 106.3688 122.4011 121.5603 116.0385 109.9274 109.4435 103.3255 110.5012 111.8321 111.5709 113.2004 108.5076 111.121 108.3043 108.5403 106.9434 118.45 123.1519 118.3826 118.8272 122.7629 118.1528 120.9382 119.2364 119.8253 121.1574 119.5174 119.3227 120.7055 120.7772 118.5078 120.782 120.339 118.842 120.2544 119.6055 120.1397 120.1968 119.6721 120.1303 120.3974 119.5486 120.0538 120.5363 119.4419 120.0206 119.3205 120.3682 120.3112 119.1741 120.41 120.4146 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 7 10 10 10 11 11 11 4 4 10 10 11 11 4 4 7 7 11 11 4 4 7 7 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 3 3 3 1 1 1 7 7 7 28 28 28 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 22 23 5 22 23 5 22 23 2 8 2 8 2 8 12 14 12 14 12 14 13 15 13 15 13 15 6 24 25 6 24 25 6 24 25 9 26 27 9 26 27 9 26 27 8 29 30 8 29 30 8 29 30 1 9 28 1 9 28 6 29 30 6 29 30 6 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 -48.592 -170.858 74.106 -163.4531 74.2809 -40.7552 74.9379 -47.3281 -162.3642 146.3675 -33.5482 -93.1556 86.9287 25.5206 -154.3951 176.5515 -4.9078 56.8606 -124.5987 -63.2816 115.259 83.8248 -90.2375 -153.3962 32.5415 -39.0389 146.8988 90.1748 -34.7131 -150.2387 -149.3034 85.8086 -29.7169 -33.926 -158.814 85.6604 -65.6355 57.082 172.5813 59.1384 -178.1442 -62.6448 174.3352 -62.9473 52.5521 52.5243 172.7764 -69.9165 -70.032 50.2201 167.5272 175.2361 -64.5118 52.7953 34.0405 -86.8618 148.2041 -146.0431 93.0547 -31.8795 161.1435 40.7758 -74.9908 -77.6666 161.9656 46.1991 47.416 -72.9518 171.2817 178.9161 -1.0045 0.3048 -179.6157 -178.7181 0.1397 -0.1765 178.6813 -174.3039 6.2752 0.0339 -179.3869 174.2475 -7.9877 0.1472 177.9121 -0.0882 179.7034 179.8318 -0.3765 -0.0919 -179.7925 179.3301 -0.3706 -0.1688 179.6589 -179.0521 0.7757 -0.2728 179.3171 -178.0706 1.5193 -0.2601 179.8247 179.9493 0.0342 -0.031 -179.6235 179.6683 0.0757 0.3876 -179.6972 -179.4393 0.4759 0.2115 179.804 -179.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082701 0.000000 4.171469 2.431940 0.000000 4.822893 3.562491 1.551592 0.000000 4.952075 3.668225 2.585780 1.534729 0.000000 4.284150 3.969777 3.445039 2.560157 1.534110 0.000000 2.861970 1.203965 1.550815 2.530901 2.858577 3.141496 0.000000 1.972560 2.396244 2.594330 2.911912 3.016799 2.540945 1.531343 0.000000 2.890291 3.124770 3.453358 3.232038 2.577666 1.534855 2.493658 1.526929 0.000000 4.251612 3.243088 1.528693 2.583605 3.911250 4.535367 2.423949 3.126887 4.379105 0.000000 5.384523 2.875641 1.527839 2.472007 3.235238 4.455374 2.577443 3.935842 4.588583 2.493960 0.000000 4.318217 3.278599 2.517323 3.876872 5.059811 5.624414 2.909374 3.770918 5.168546 1.407295 3.036163 0.000000 6.527467 4.185352 2.524385 3.207905 4.230778 5.551261 3.839274 5.106294 5.845904 2.873068 1.406911 3.328046 0.000000 4.907848 4.517991 2.572078 2.928934 4.391813 4.890508 3.537385 3.778062 4.954586 1.399749 3.584932 2.420981 3.639123 0.000000 5.723225 2.776536 2.565994 3.359184 3.534498 4.725113 2.969558 4.400810 4.763253 3.731236 1.400742 4.043810 2.419173 4.921100 0.000000 5.014048 4.556974 3.811716 5.014703 6.298734 6.767628 4.193152 4.798879 6.277724 2.431475 4.331489 1.394807 4.340786 2.795658 5.380186 0.000000 7.723951 5.105533 3.817212 4.422258 5.221748 6.639215 4.985932 6.348165 6.978122 4.227277 2.433041 4.465391 1.395460 4.985528 2.794417 5.380575 0.000000 5.531893 5.517602 3.850205 4.327616 5.780017 6.175853 4.653062 4.807647 6.106743 2.427597 4.733441 2.791755 4.583733 1.399495 6.068411 2.417523 5.819112 0.000000 7.060777 4.035243 3.846078 4.534602 4.678021 5.969006 4.354479 5.799034 6.103649 4.851924 2.429061 5.021645 2.789791 5.985890 1.399313 6.249007 2.415357 7.047925 0.000000 5.581837 5.538061 4.337882 5.200325 6.605987 7.008157 4.921926 5.246034 6.690037 2.810116 5.040642 2.422250 4.884227 2.425153 6.264981 1.399916 5.997084 1.396357 7.166072 0.000000 7.960761 5.049997 4.340029 4.974813 5.413852 6.822845 5.199122 6.644806 7.092716 5.057645 2.813637 5.203517 2.422863 6.018868 2.426042 6.255501 1.399262 6.948478 1.396298 7.056997 0.000000 5.893325 4.388130 2.175798 1.110019 2.170430 3.432238 3.467165 4.010683 4.295477 3.009111 2.517328 4.295057 2.794272 3.166490 3.481924 5.354927 3.877630 4.503930 4.399356 5.444359 4.567032 0.000000 4.682843 4.150939 2.198017 1.108954 2.173825 2.614619 2.981287 2.858851 3.275583 2.667508 3.403497 4.042125 3.989668 2.529952 4.402943 4.972013 5.283454 3.849287 5.603557 4.898759 5.977098 1.760234 0.000000 5.020312 3.167239 2.662404 2.187594 1.108365 2.183365 2.702704 3.240719 2.782314 4.162631 2.914227 5.097234 4.075624 4.934881 2.782463 6.436643 4.890431 6.312430 3.882145 6.959376 4.815315 2.727429 3.068147 0.000000 6.024949 4.711352 3.453706 2.164279 1.109285 2.162767 3.942042 4.086603 3.503031 4.725234 3.850779 5.945522 4.617218 5.036411 4.101054 7.151954 5.453942 6.420556 5.026590 7.358907 5.635993 2.301238 2.706972 1.756584 0.000000 4.547547 4.721688 3.825382 2.741010 2.174749 1.108318 3.727605 2.876409 2.174694 4.634759 5.000028 5.829670 5.933261 4.667649 5.508673 6.823785 7.109251 5.867309 6.761906 6.843605 7.475134 3.532102 2.346559 3.097167 2.565503 0.000000 5.040376 4.708983 4.426407 3.492875 2.166786 1.109686 4.056643 3.483363 2.159423 5.609108 5.257226 6.674568 6.367018 5.980075 5.312101 7.850535 7.337739 7.274089 6.447372 8.116775 7.376918 4.217726 3.622178 2.575997 2.389052 1.763826 0.000000 2.498475 3.271468 2.667644 2.726023 3.195491 2.734697 2.202686 1.113654 2.194441 2.817098 4.175690 3.672757 5.130061 3.060223 4.933325 4.513016 6.469295 4.033904 6.317047 4.668379 6.980732 3.760204 2.270783 3.730305 4.151320 2.638173 3.781016 0.000000 2.916275 4.024503 4.453353 4.165689 3.516641 2.166574 3.449649 2.176301 1.110920 5.197642 5.668654 5.945513 6.900203 5.618636 5.864516 6.928719 8.065583 6.654510 7.203515 7.247718 8.202214 5.222565 3.991726 3.819050 4.314307 2.444919 2.498312 2.623540 0.000000 3.171623 2.840070 3.797807 3.790455 2.923819 2.186705 2.639900 2.172145 1.111329 4.891834 4.649614 5.511603 6.008282 5.689913 4.495404 6.710704 6.997027 6.861476 5.754656 7.311110 6.894178 4.792587 4.097857 2.697296 3.818887 3.091856 2.452308 3.107487 1.763981 0.000000 4.274252 2.704011 2.697247 4.225131 5.179576 5.778281 2.752691 3.877009 5.184460 2.168612 2.881123 1.093377 3.378661 3.412366 3.547434 2.158609 4.324772 3.885117 4.458135 3.412124 4.794925 4.688983 4.605490 4.983230 6.109933 6.173979 6.751819 4.085487 6.014299 5.305185 0.000000 6.643571 4.722551 2.715128 3.253837 4.547209 5.771216 4.171680 5.241254 6.111050 2.561039 2.169189 3.131990 1.090073 2.949862 3.410521 3.897966 2.151613 3.752857 3.879810 4.167276 3.406269 2.754762 3.767405 4.640673 4.910404 5.955989 6.672694 5.035622 7.095191 6.452528 3.516123 0.000000 5.294493 4.968203 2.805640 2.541293 3.966597 4.447505 3.861418 3.901107 4.812025 2.168509 3.862055 3.416140 3.923540 1.089600 5.176741 3.885115 5.255078 2.151019 6.246911 3.404682 6.285583 2.661704 1.887434 4.703753 4.439822 4.060023 5.486850 3.064468 5.436836 5.646636 4.322996 3.234144 0.000000 5.159974 2.192625 2.799318 3.537423 3.344783 4.282830 2.626223 3.951368 4.121512 4.093861 2.172034 4.387940 3.417280 5.331740 1.091654 5.766395 3.885696 6.515072 2.150712 6.702228 3.405883 3.931102 4.535838 2.412880 4.033932 5.199510 4.768571 4.687689 5.187855 3.657465 3.799205 4.325810 5.567700 0.000000 5.454673 5.010391 4.672106 5.985009 7.198910 7.650531 4.874880 5.535984 7.028466 3.417206 5.027836 2.155037 5.024690 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6.871878 6.592298 8.054094 5.031665 7.605480 7.840558 5.008025 4.481894 2.477553 7.576136 4.345730 6.773692 0.000000 7.622340 4.638700 4.777795 5.395517 5.157517 6.226859 5.047665 6.333820 6.288265 5.931952 3.448819 6.120647 3.907889 7.088640 2.172612 7.377988 3.433314 8.201619 1.095897 8.336861 2.178323 5.423395 6.477833 4.145162 5.587151 7.188717 6.446086 7.030791 7.326281 5.668761 5.490811 5.003710 7.294226 2.479298 7.760540 4.344668 9.112924 0.000000 6.836475 6.488445 5.508266 6.313303 7.804282 8.289512 6.046053 6.507344 7.973955 3.948788 6.187151 3.442842 5.914697 3.446513 7.461410 2.184042 6.982112 2.180533 8.332529 1.095642 8.131793 6.363435 6.017583 8.202412 8.447353 8.130922 9.393220 5.959806 8.524548 8.530611 4.346171 5.081816 4.333654 7.921823 2.518938 7.083847 2.513593 9.329126 0.000000 9.166019 6.131950 5.499531 6.077610 6.299422 7.673259 6.328255 7.733731 7.966336 6.233601 3.952674 6.380541 3.443752 7.126125 3.447472 7.366384 2.183350 8.022048 2.182445 8.138649 1.095780 5.670611 7.133645 5.536445 6.516643 8.438026 8.057313 8.165801 9.064690 7.598148 5.980798 4.342483 7.338080 4.336796 7.734300 2.518385 8.815729 2.515545 9.006542 0.000000 0.3164324 0.2024611 0.1580441 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13366 NPrTT= 67278 LenC2= 12380 LenP2D= 40311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.22D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -822.546777283637 -822.614389649735 -0.067612366099 -822.816159744065 -0.201770094330 -821.879630816283 0.936528927782 -822.785014799008 -0.905383982725 -822.899431234468 -0.114416435460 -822.900225092427 -0.000793857959 -822.900441538281 -0.000216445854 -822.900480883064 -0.000039344784 -822.900483306604 -0.000002423540 -822.900483428973 -0.000000122369 -822.900483444684 -0.000000015711 -822.900483446284 -0.000000001601 -822.900483446456 -0.000000000172 -822.900483446460 -0.000000000004 -822.900483446 15 8.106763334131e+02 -5.193064250370e+03 1.916604971105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418371. IVT= 207621 IEndB= 207621 NGot= 939524096 MDV= 454918101 LenX= 454918101 LenY= 454855659 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.73413670e-02 -2.31212311e-01 1.55621419e+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 33 34 35 36 37 38 39 40 35 8 6 6 6 6 6 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 1 1 1 1 1 -0.009922333 0.008448909 -0.013241091 0.028050176 -0.005285448 -0.067862556 0.003939943 -0.001459529 0.004371435 -0.005368837 -0.004012007 0.010339291 0.009343341 -0.000505523 0.008128582 0.006653335 0.007206505 0.005574370 -0.028357495 0.001930907 0.058946599 -0.006017982 -0.003865974 0.013178844 0.006000568 0.016493865 -0.002455000 0.003830529 0.003828825 0.000410407 -0.004845530 0.004767488 -0.004379801 0.004039192 -0.000642132 -0.007116879 -0.004592142 -0.001065070 0.002894794 -0.000143420 0.003096712 0.007107513 0.007728472 0.008292008 -0.003959510 -0.002162084 -0.003881022 -0.009097916 -0.001812928 -0.008240354 0.004750714 -0.006080131 0.000081563 0.008391161 0.008056872 0.001660219 -0.004082529 -0.009872722 -0.003673716 -0.001380119 0.006531084 -0.008001123 -0.001671728 -0.002010294 0.000538026 -0.003577503 0.003708341 0.003152302 -0.000430345 -0.000234664 0.000096038 -0.000267861 -0.001500332 0.001100193 -0.000630361 -0.000864586 -0.001426926 0.000260060 -0.000853093 0.000055397 -0.001919827 0.005573914 0.000698943 -0.005261663 -0.001615702 -0.003970911 0.000205653 -0.002601397 -0.002447203 0.000658435 0.001375100 0.000269330 -0.001040968 -0.003497484 -0.000088730 0.001466553 -0.000082916 -0.000287295 0.002767774 0.000269901 -0.001389857 0.000343616 -0.001204630 -0.001372602 -0.003648105 -0.001079775 -0.004467043 0.002140843 -0.003069796 -0.000155346 0.003741853 0.003995514 0.000552346 -0.002396572 -0.004778195 -0.001635839 -0.000333631 0.003472188 -0.004395928 -0.000924531 0.067862556 0.010157022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.912556370804 -822.912653890613 -0.000097519809 -822.912652640544 0.000001250069 -822.912654746378 -0.000002105833 -822.912654923712 -0.000000177334 -822.912654958160 -0.000000034448 -822.912654959409 -0.000000001249 -822.912654959488 -0.000000000078 -822.912654959507 -0.000000000019 -822.912654959479 0.000000000027 -822.912654959 10 8.097106023099e+02 -5.144146508349e+03 1.892728880820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418371. IVT= 207621 IEndB= 207621 NGot= 939524096 MDV= 454918101 LenX= 454918101 LenY= 454855659 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= 31125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769179 -10.003960 -9.966568 -9.945909 -9.929093 -9.919536 -9.918248 -9.914443 -9.914089 -9.912997 -9.912938 -9.911445 -9.911022 -9.907303 -9.906198 -9.905308 -9.904989 -9.904420 -9.902852 -9.902630 -0.970430 -0.798838 -0.776075 -0.771176 -0.742975 -0.720057 -0.683169 -0.680571 -0.673820 -0.672037 -0.659300 -0.602886 -0.587721 -0.552436 -0.549362 -0.540315 -0.532793 -0.515803 -0.483250 -0.472650 -0.457818 -0.441176 -0.432167 -0.418345 -0.415644 -0.405274 -0.399851 -0.395084 -0.393647 -0.380774 -0.375987 -0.374235 -0.368745 -0.366894 -0.356781 -0.341791 -0.333342 -0.327232 -0.323576 -0.319798 -0.312900 -0.305113 -0.301345 -0.297837 -0.297086 -0.290302 -0.285720 -0.238256 -0.236272 -0.233721 -0.233342 -0.225506 -0.217218 -0.207576 -0.092714 -0.048070 -0.047400 -0.038951 -0.036371 -0.032416 0.042261 0.047758 0.058736 0.078945 0.082292 0.085307 0.088029 0.089321 0.098329 0.101363 0.113456 0.115753 0.122769 0.127055 0.131145 0.133680 0.137365 0.138452 0.148949 0.154103 0.158177 0.160162 0.164017 0.167166 0.173846 0.186299 0.189092 0.191720 0.196722 0.209209 0.212819 0.214779 0.231656 0.236143 0.240780 0.249563 0.256056 0.259909 0.262018 0.271105 0.273545 0.276720 0.282825 0.290561 0.292860 0.301836 0.306896 0.320748 0.329392 0.331659 0.335079 0.347169 0.352492 0.353693 0.360848 0.367379 0.370648 0.373444 0.378580 0.382597 0.384712 0.391896 0.394783 0.403380 0.407280 0.410688 0.417101 0.418288 0.423170 0.426339 0.427982 0.439939 0.444697 0.455365 0.459837 0.466051 0.469925 0.480853 0.483071 0.491598 0.502732 0.506771 0.521460 0.529584 0.535097 0.549411 0.553141 0.569528 0.579811 0.598250 0.601222 0.608627 0.618334 0.620742 0.632358 0.637167 0.645012 0.666760 0.682293 0.697720 0.702890 0.711859 0.729064 0.739273 0.786145 0.825360 0.842705 0.852930 0.878746 0.893265 0.897826 0.917073 0.922898 0.938799 0.944070 0.950689 0.965763 0.984701 0.986421 1.010896 1.023877 1.029935 1.038186 1.052719 1.056758 1.066084 1.093771 1.118051 1.129259 1.143198 1.162284 1.162700 1.188519 1.208139 1.218278 1.226706 1.234899 1.285353 1.305664 1.339065 1.372516 1.413305 1.424061 1.467451 1.483974 1.515046 1.547953 1.767898 7.131398 22.300506 22.392933 22.461073 22.533999 22.554710 22.558665 22.563630 22.581430 22.603872 22.615287 22.653930 22.664566 22.682644 22.686116 22.694979 22.703471 22.772792 22.777218 22.790803 41.576454 29.115598 15.954645 15.957775 15.956320 15.954669 15.954778 15.957362 15.954452 15.955203 15.956510 15.956004 15.958315 15.955434 15.953827 15.957454 15.955431 15.955866 15.955632 15.954047 15.954137 2.627510 1.441206 1.477523 1.252492 1.216762 1.266486 1.450081 1.510011 1.524991 1.601647 1.515788 1.467933 1.447424 1.417819 1.447214 1.502395 1.440457 1.322387 1.252872 0.999813 1.132867 1.244684 1.190621 1.297334 1.184871 1.335999 1.241588 1.301784 1.377217 1.338140 1.386671 1.243159 1.270814 1.295582 1.328883 1.304206 1.230763 1.132972 1.388939 1.182029 1.364882 1.348333 1.237398 1.388656 1.326402 1.409355 1.352795 1.103293 0.892790 0.960626 1.051097 1.201855 1.276594 2.075831 1.839813 1.430229 1.369156 1.419920 1.649258 1.443791 0.482703 0.479110 0.445062 1.388422 1.104407 1.122861 1.054188 1.469633 1.199757 1.257651 1.104743 1.166246 1.305352 1.145554 1.325981 1.146920 1.210697 1.172156 1.287767 1.330338 1.362843 1.332511 1.519038 1.335986 1.472046 1.421988 1.588952 1.529270 1.354927 1.408276 1.159513 1.132669 1.324680 1.274339 1.269361 1.274159 1.190228 1.427477 1.209382 1.286113 1.481195 1.362680 1.386548 1.539811 1.499658 1.447475 1.430066 1.419853 1.517183 1.772687 1.626807 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57.384204 57.395855 57.384402 57.399774 57.399152 57.400468 57.382467 57.384558 105.840697 8.097106023099D+02 PT5133.400S 2018-03-14T02:58:43.000+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 33 34 35 36 37 38 39 40 Br O C C C C C 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 H H H H H 0.039248 -0.120000 0.009627 -0.517516 -0.410788 -0.424390 0.190374 -0.673462 -0.368432 0.383882 0.439387 -0.350607 -0.400868 -0.420865 -0.378966 -0.243076 -0.248595 -0.257482 -0.283099 -0.245626 -0.248530 0.263011 0.189909 0.230159 0.209956 0.208280 0.219159 0.305629 0.243928 0.247145 0.270938 0.257921 0.237682 0.258717 0.233494 0.227934 0.230286 0.229716 0.234445 0.231476 0.00000 -9.91954 -9.91825 -9.91444 -9.91409 -9.91300 -9.91294 -9.91144 -9.91102 -9.90730 -9.90620 -9.90531 -9.90499 -9.90442 -9.90285 -9.90263 -0.97043 -0.79884 -0.77607 -0.77118 -0.74298 -0.72006 -0.68317 -0.68057 -0.67382 -0.67204 -0.65930 -0.60289 -0.58772 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0.53121 -1.50731 0.61216 1.91195 0.01776 0.16883 0.79685 -0.76794 0.11575 -0.32446 0.01701 0.23684 -0.09806 0.36090 -0.41439 0.02887 0.64854 -0.19056 0.02153 0.49317 0.43142 -0.56604 -0.06384 0.05129 0.59201 -0.05902 -0.32859 0.38091 -0.24424 0.66334 -0.22866 0.05504 -0.82531 -0.24809 -0.59137 0.40156 0.47712 0.72827 -0.01099 -1.60096 -0.91364 2.37203 0.55229 0.43107 1.44021 1.02929 -0.59186 -0.35969 0.16182 0.28807 -0.44283 0.11189 -0.53251 -0.16062 0.06680 0.31217 -0.34823 -0.02253 -0.40498 -0.34320 -0.50413 -0.30177 0.20869 0.32214 0.11365 0.31464 -0.39059 -0.29124 0.04123 -0.26953 0.63841 0.52254 0.02965 -0.52922 -1.19310 -1.52621 1.45468 -0.71346 -1.09409 -1.32398 -0.13603 0.58547 -0.52775 -0.51616 2.56863 -0.97845 -0.72094 0.43618 1.19507 -0.69650 -0.17998 0.44125 -0.62597 -1.55039 -0.11241 0.04641 -0.06921 0.07023 0.02717 -0.02483 -0.08863 -0.04245 -0.04767 0.03811 0.02386 -0.02347 0.01167 -0.02371 0.00624 -0.02641 0.01657 -0.05193 -0.06056 -0.01937 -0.02252 0.00070 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21421 0.76678 1.25954 1.26122 1.12366 0.46520 0.47123 0.33522 0.03358 0.03148 0.02606 1.13254 0.85907 0.97656 0.88294 0.98213 1.30570 1.07951 0.32876 0.40212 0.20992 1.17434 0.81361 0.71529 0.67945 0.86225 0.85845 0.86822 -0.00219 0.04980 -0.02756 1.17429 0.81408 0.71929 0.68349 0.88971 0.91204 0.85469 0.12737 0.16360 0.16157 1.17427 0.81418 0.71879 0.65958 0.87992 0.85221 0.92998 0.14627 0.05590 0.17753 1.17431 0.81424 0.72397 0.62631 0.91364 0.87414 0.86244 0.19408 0.11563 0.12407 1.17469 0.81362 0.78841 0.40479 0.67616 0.89256 0.86331 0.14547 -0.00054 0.03108 1.17453 0.81388 0.72129 0.85453 0.88188 0.84446 0.81386 0.16534 0.11929 0.24837 1.17431 0.81417 0.72692 0.62985 0.86798 0.90130 0.88541 0.10887 0.16316 0.09192 1.17441 0.81381 0.74675 0.46276 0.86607 0.78952 0.91742 -0.09700 0.17492 -0.20522 1.17441 0.81384 0.75108 0.42397 0.87280 0.88861 0.81336 -0.09594 -0.17336 0.09548 1.17437 0.81397 0.75345 0.55515 0.91375 0.77554 0.92731 0.07054 0.16811 0.18270 1.17437 0.81398 0.75066 0.55859 0.91369 0.90362 0.80133 0.17901 0.04579 0.25500 1.17437 0.81400 0.74865 0.57277 0.89981 0.79288 0.92650 0.03547 0.23893 0.21189 1.17437 0.81398 0.75275 0.55439 0.88244 0.93180 0.80288 0.07637 0.18155 0.20307 1.17441 0.81410 0.75474 0.54236 0.89849 0.78143 0.92633 0.02530 0.21844 0.10715 1.17441 0.81412 0.75395 0.53344 0.88680 0.92333 0.79660 0.01078 0.15149 0.19774 1.17441 0.81410 0.75322 0.54040 0.90063 0.78155 0.92286 0.09011 0.19804 0.07048 1.17440 0.81411 0.75327 0.54286 0.90516 0.90328 0.79892 0.17443 -0.02077 0.22250 1.17442 0.81414 0.75573 0.54462 0.91690 0.78127 0.90308 0.14441 0.21985 -0.01299 1.17442 0.81415 0.75478 0.54111 0.89535 0.91508 0.79295 0.09399 0.08498 0.17909 0.51399 0.23589 0.51569 0.29422 0.51380 0.24990 0.51419 0.28197 0.51368 0.28244 0.51337 0.26660 0.51143 0.19581 0.51051 0.24625 0.51170 0.24425 0.51234 0.21352 0.51590 0.23093 0.51945 0.23389 0.51663 0.23346 0.51552 0.25359 0.51630 0.25915 0.51603 0.25735 0.51638 0.25758 0.51554 0.25329 0.51596 0.25572 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 33 34 35 36 37 38 39 40 Br O C C C C C 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 H H H H H 0.011816 -0.159259 0.008343 -0.500143 -0.408620 -0.422819 0.210439 -0.637421 -0.363900 0.356560 0.435744 -0.334895 -0.396028 -0.415274 -0.373601 -0.242748 -0.242666 -0.245812 -0.268150 -0.241429 -0.245901 0.250117 0.190090 0.236303 0.203836 0.203884 0.220031 0.292760 0.243232 0.244041 0.274142 0.253172 0.246659 0.249910 0.230891 0.224553 0.226613 0.226035 0.231170 0.228325 0.00000 1.86940416e-01 -3.14135396e-01 1.72100578e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4752 -0.7985 4.3744 4.4719 -123.1295 -130.8124 -136.0715 7.1816 -2.4604 9.0078 6.8749 -0.8079 -6.0671 7.1816 -2.4604 9.0078 18.4860 -136.6576 57.3268 39.2273 -68.5219 2.1313 -7.9274 -48.0901 36.6151 -2.6072 -3169.3888 -3987.7301 -1311.9949 247.4927 -180.3743 146.8097 205.7902 -80.6351 201.1612 -1180.3740 -746.1848 -921.7285 95.3394 -21.2377 79.4851 0 -822.912655 4.377E-9 4.255E-5 5.1113516,-0.6006422,-4.5107094,5.3393284,-1.8292768,6.6970796 C01 [X(C19H19Br1O1)] 0.1869404 -0.3141354 1.7210058 @ -0.000026617 0.000000620 -0.000001850 0.000016076 0.000014784 -0.000156625 -0.000034609 -0.000099019 -0.000031328 -0.000095980 -0.000071651 -0.000016339 0.000119118 0.000015828 -0.000028588 -0.000045760 0.000002941 0.000052032 -0.000039650 0.000027193 0.000237844 -0.000041090 0.000027195 -0.000024827 0.000053568 0.000053356 -0.000049719 0.000051193 -0.000029877 0.000063326 0.000092488 0.000130898 -0.000027161 -0.000058415 -0.000021646 -0.000028722 0.000006348 -0.000046372 0.000030089 0.000052486 0.000029968 -0.000014261 0.000005466 -0.000017137 -0.000009778 0.000027892 0.000014568 0.000013545 -0.000032761 0.000015349 0.000010252 -0.000008329 -0.000015571 -0.000012185 -0.000019281 -0.000070657 0.000018745 0.000014486 -0.000004502 0.000035600 0.000014438 0.000035706 -0.000034203 0.000019385 0.000007614 0.000004167 -0.000019506 -0.000041005 0.000004270 -0.000023089 0.000021359 0.000000442 -0.000017377 0.000001079 -0.000009543 0.000012082 0.000003925 -0.000016937 0.000016533 -0.000009499 -0.000010892 -0.000019592 0.000031924 -0.000055117 -0.000012080 -0.000017689 0.000007191 -0.000018325 -0.000022871 0.000015646 -0.000007760 0.000002720 0.000012215 -0.000012039 0.000007498 -0.000016455 0.000025581 0.000027815 0.000009251 -0.000007639 -0.000039789 0.000001737 -0.000001026 -0.000007056 0.000016494 0.000006523 0.000009457 -0.000004468 0.000009288 0.000006784 0.000003115 -0.000004810 0.000004257 -0.000000924 0.000005785 0.000009364 0.000013679 -0.000003003 0.000012140 0.000000281 324.10669999999976 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272843 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H19BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.10669999999976 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25757.inp" -scrdir="/scratch/" chk=000272843-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 000272843 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 79 16 12 12 12 12 12 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 1 1 1 1 1 78.9183361 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 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 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| 0.000376 0.000102 0.083785 0.026713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.7944072682 249 575 249 74 74 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 40 40 40 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 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122836 0.000000 4.312909 2.471758 0.000000 4.908877 3.699242 1.570039 0.000000 5.107441 3.981799 2.639613 1.551642 0.000000 4.353243 4.176418 3.482337 2.592616 1.549191 0.000000 2.939528 1.252776 1.562713 2.584040 3.038266 3.242930 0.000000 2.035099 2.439668 2.630170 2.923145 3.107772 2.588724 1.538037 0.000000 2.939329 3.249913 3.456488 3.235888 2.633523 1.551842 2.536467 1.548983 0.000000 4.514203 3.209048 1.560620 2.599845 3.991213 4.666378 2.445387 3.272119 4.503129 0.000000 5.514301 2.901180 1.551592 2.521501 3.227358 4.411237 2.587561 3.942691 4.507164 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4.588662 5.787272 4.414478 5.773848 5.909087 4.969011 2.462143 5.213373 2.812065 6.076530 1.413097 6.451233 2.437205 7.169227 0.000000 6.026346 5.491135 4.412712 5.248887 6.730976 7.251100 4.995024 5.518519 6.961128 2.853151 5.131675 2.448930 4.951243 2.452822 6.415650 1.414955 6.102176 1.411737 7.339901 0.000000 8.126498 5.137611 4.404091 5.031511 5.331191 6.693620 5.260901 6.664190 6.954606 5.173518 2.856904 5.386172 2.448955 6.102814 2.453630 6.444416 1.413566 7.055764 1.412508 7.214981 0.000000 5.965046 4.518985 2.162858 1.105391 2.189269 3.480067 3.506404 4.010175 4.307122 2.918366 2.597574 4.247574 2.876153 3.008749 3.585323 5.285880 3.976452 4.355650 4.516893 5.337916 4.686489 0.000000 4.675939 4.189993 2.215630 1.107415 2.164848 2.633037 2.954721 2.799300 3.240442 2.718992 3.477133 4.088197 4.140073 2.644766 4.428787 5.048440 5.428308 3.974068 5.652418 5.009672 6.081721 1.770190 0.000000 5.311192 3.636750 2.738095 2.198366 1.107069 2.198906 2.998631 3.431504 2.903029 4.267541 2.852835 5.256302 3.957981 5.015793 2.677426 6.604755 4.710943 6.419046 3.700059 7.109152 4.611674 2.711139 3.068126 0.000000 6.138968 5.060855 3.512397 2.172545 1.106862 2.160179 4.121080 4.141829 3.547444 4.761412 3.908581 6.027080 4.646886 5.024548 4.151939 7.224255 5.456703 6.415537 5.043005 7.397754 5.636720 2.339120 2.658775 1.765955 0.000000 4.573351 4.892227 3.903277 2.800089 2.171513 1.109615 3.814631 2.906592 2.177866 4.813217 5.028516 6.001765 6.026571 4.945870 5.426023 7.059626 7.155091 6.191295 6.658066 7.147493 7.437805 3.603278 2.406206 3.099103 2.491368 0.000000 5.080669 4.913824 4.443917 3.532849 2.181034 1.107439 4.145107 3.516118 2.160216 5.722193 5.167406 6.785646 6.313483 6.181005 5.088065 8.020975 7.210934 7.521116 6.166889 8.350116 7.153689 4.290604 3.662485 2.545884 2.434654 1.774903 0.000000 2.527584 3.289173 2.741374 2.739939 3.249894 2.772623 2.199857 1.101634 2.206281 3.019732 4.247553 3.860920 5.271506 3.373799 4.950026 4.776419 6.606541 4.395786 6.352771 5.008283 7.075615 3.752456 2.218507 3.864876 4.141535 2.672242 3.810846 0.000000 2.890747 4.098519 4.454557 4.161585 3.551227 2.171690 3.460450 2.166530 1.104484 5.333648 5.589184 6.077897 6.878273 5.881038 5.675432 7.155957 8.000006 6.994240 6.992447 7.569253 8.056995 5.225894 3.949516 3.916715 4.325873 2.427281 2.501094 2.610224 0.000000 3.222945 2.958142 3.740920 3.772078 2.993054 2.206664 2.652273 2.170947 1.106297 4.943368 4.477360 5.561755 5.867703 5.836550 4.221459 6.831068 6.811415 7.061309 5.456158 7.499792 6.644900 4.789606 4.043911 2.840718 3.922994 3.099349 2.464636 3.096864 1.776501 0.000000 4.469434 2.528825 2.732500 4.267086 5.291905 5.857704 2.722305 3.941165 5.229466 2.178210 2.973960 1.095785 3.456472 3.431863 3.735423 2.173165 4.478858 3.912105 4.694336 3.440190 5.019419 4.688377 4.624674 5.163701 6.226293 6.282033 6.804165 4.185363 6.052480 5.282732 0.000000 6.848703 4.664450 2.740680 3.343944 4.570565 5.846634 4.173455 5.332190 6.146619 2.571177 2.179250 3.120330 1.095918 2.969216 3.430998 3.882485 2.169853 3.761521 3.907898 4.165915 3.436750 2.813832 3.971607 4.564129 4.952611 6.137471 6.711720 5.225100 7.152548 6.377320 3.505920 0.000000 5.625230 5.043647 2.854591 2.557728 4.033966 4.683718 3.955516 4.140901 5.062198 2.189495 3.905195 3.440923 3.955565 1.093956 5.230883 3.914127 5.281149 2.162444 6.294279 3.431811 6.324886 2.471138 2.059732 4.750667 4.394513 4.380031 5.721521 3.385115 5.729653 5.820700 4.350448 3.266367 0.000000 5.202120 2.409057 2.838067 3.562728 3.320921 4.102012 2.683788 3.875317 3.896865 4.191301 2.185275 4.542672 3.433842 5.423617 1.093273 5.936096 3.912278 6.638035 2.163931 6.861893 3.433933 4.033209 4.516549 2.412808 4.123141 5.067945 4.514682 4.649383 4.943556 3.343498 3.977861 4.346573 5.634913 0.000000 5.821034 4.875180 4.733992 6.037119 7.331129 7.828067 4.900961 5.727671 7.210733 3.450830 5.121859 2.170582 5.096412 3.916092 6.097065 1.095525 6.038043 3.435284 6.901440 2.181498 6.885112 6.286993 6.076141 7.415277 8.177173 7.994316 8.869266 5.611473 7.864354 7.464989 2.495433 4.666206 5.009647 6.455815 0.000000 8.835423 6.125633 4.730637 5.267060 6.050991 7.504051 5.981971 7.325706 7.892587 4.931939 3.453104 5.159043 2.173690 5.456701 3.915534 5.858256 1.095985 6.121551 3.433977 6.313070 2.180527 4.604760 6.124284 5.684494 6.238447 7.992138 8.149117 7.434796 8.976332 7.858359 5.161700 2.490709 5.681475 5.008192 6.351337 0.000000 6.738994 6.530894 4.793421 4.965297 6.467782 6.979024 5.666856 5.854569 7.076609 3.449333 5.701356 3.912257 5.437899 2.175442 7.099283 3.435619 6.646062 1.095968 8.062979 2.178045 7.877008 4.851701 4.435089 7.119310 6.871878 6.592298 8.054094 5.031664 7.605480 7.840558 5.008025 4.481894 2.477553 7.576136 4.345730 6.773692 0.000000 7.622340 4.638700 4.777795 5.395517 5.157517 6.226859 5.047665 6.333820 6.288266 5.931952 3.448818 6.120647 3.907889 7.088640 2.172612 7.377988 3.433314 8.201619 1.095897 8.336861 2.178323 5.423395 6.477833 4.145162 5.587151 7.188717 6.446087 7.030791 7.326282 5.668761 5.490811 5.003710 7.294226 2.479299 7.760540 4.344668 9.112923 0.000000 6.836475 6.488446 5.508266 6.313303 7.804282 8.289513 6.046053 6.507344 7.973955 3.948788 6.187151 3.442842 5.914697 3.446514 7.461411 2.184042 6.982111 2.180532 8.332530 1.095643 8.131793 6.363435 6.017583 8.202412 8.447353 8.130923 9.393220 5.959806 8.524549 8.530611 4.346171 5.081816 4.333654 7.921823 2.518938 7.083846 2.513593 9.329126 0.000000 9.166019 6.131949 5.499531 6.077609 6.299422 7.673259 6.328255 7.733730 7.966336 6.233601 3.952673 6.380540 3.443752 7.126125 3.447471 7.366383 2.183350 8.022047 2.182445 8.138648 1.095780 5.670611 7.133646 5.536445 6.516643 8.438026 8.057313 8.165801 9.064690 7.598148 5.980797 4.342483 7.338080 4.336796 7.734299 2.518384 8.815729 2.515544 9.006541 0.000000 C19H19BrO 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 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:20,21,16,18,17,19,6,5,12,14,13,15,9,4,10,11,8,7,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,21.1/rA:40BrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s1s7;s6s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164325 0.2024611 0.1580441 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= 13366 NPrTT= 67278 LenC2= 12380 LenP2D= 40311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.22D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -822.572987928966 -822.600742526110 -0.027754597143 -822.790464952525 -0.189722426415 -822.037497684320 0.752967268204 -822.842418280971 -0.804920596651 -822.912245222771 -0.069826941800 -822.912323993982 -0.000078771211 -822.912588208069 -0.000264214087 -822.912605958205 -0.000017750136 -822.912607249092 -0.000001290887 -822.912607495074 -0.000000245982 -822.912607517539 -0.000000022465 -822.912607520167 -0.000000002628 -822.912607520345 -0.000000000178 -822.912607520414 -0.000000000069 -822.912607520409 0.000000000004 -822.912607520 16 8.097108355864e+02 -5.144146858133e+03 1.892729007758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418783. IVT= 208033 IEndB= 208033 NGot= 939524096 MDV= 454917689 LenX= 454917689 LenY= 454855247 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523443 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492222696. 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.96D+02 7.42D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.82D+01 1.74D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D-01 4.76D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.07D-04 1.03D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.66D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.90D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.55D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.795 7.081 233.903 1.368 9.380 182.535 359.156 7.250 417.731 -7.634 46.792 381.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4784.600S 2018-03-14T03:18:49.000+01:00 -18.76918 -10.00394 -9.96656 -9.94590 -9.92908 -9.91955 -9.91825 -9.91443 -9.91408 -9.91299 -9.91293 -9.91145 -9.91102 -9.90730 -9.90619 -9.90532 -9.90500 -9.90444 -9.90287 -9.90266 -0.97043 -0.79884 -0.77608 -0.77117 -0.74297 -0.72005 -0.68317 -0.68057 -0.67382 -0.67204 -0.65930 -0.60288 -0.58772 -0.55244 -0.54937 -0.54032 -0.53279 -0.51580 -0.48325 -0.47265 -0.45782 -0.44118 -0.43216 -0.41834 -0.41564 -0.40527 -0.39985 -0.39509 -0.39365 -0.38077 -0.37599 -0.37424 -0.36875 -0.36689 -0.35678 -0.34179 -0.33334 -0.32723 -0.32358 -0.31981 -0.31290 -0.30511 -0.30134 -0.29783 -0.29709 -0.29030 -0.28572 -0.23824 -0.23623 -0.23371 -0.23334 -0.22552 -0.21722 -0.20758 -0.09270 -0.04806 -0.04740 -0.03896 -0.03637 -0.03242 0.04222 0.04776 0.05875 0.07895 0.08229 0.08531 0.08802 0.08933 0.09831 0.10136 0.11346 0.11576 0.12276 0.12705 0.13116 0.13367 0.13737 0.13845 0.14894 0.15411 0.15817 0.16016 0.16402 0.16716 0.17385 0.18629 0.18909 0.19171 0.19672 0.20921 0.21280 0.21478 0.23165 0.23613 0.24078 0.24957 0.25606 0.25990 0.26202 0.27110 0.27351 0.27665 0.28282 0.29056 0.29287 0.30184 0.30687 0.32076 0.32936 0.33164 0.33507 0.34715 0.35249 0.35370 0.36085 0.36737 0.37066 0.37349 0.37856 0.38262 0.38472 0.39193 0.39476 0.40337 0.40732 0.41066 0.41710 0.41828 0.42317 0.42633 0.42798 0.43994 0.44472 0.45539 0.45982 0.46604 0.46993 0.48087 0.48307 0.49162 0.50275 0.50682 0.52148 0.52963 0.53511 0.54940 0.55317 0.56962 0.57982 0.59825 0.60121 0.60867 0.61833 0.62076 0.63237 0.63708 0.64500 0.66674 0.68224 0.69774 0.70291 0.71186 0.72909 0.73928 0.78617 0.82535 0.84273 0.85295 0.87876 0.89320 0.89785 0.91708 0.92289 0.93882 0.94405 0.95067 0.96576 0.98468 0.98640 1.01090 1.02385 1.02994 1.03817 1.05270 1.05677 1.06604 1.09377 1.11804 1.12926 1.14319 1.16229 1.16269 1.18852 1.20816 1.21826 1.22669 1.23488 1.28533 1.30566 1.33906 1.37251 1.41328 1.42409 1.46743 1.48400 1.51504 1.54795 1.76791 7.13146 22.30050 22.39293 22.46108 22.53401 22.55471 22.55867 22.56361 22.58143 22.60387 22.61529 22.65393 22.66457 22.68265 22.68612 22.69496 22.70347 22.77280 22.77722 22.79079 41.57645 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 33 34 35 36 37 38 39 40 Br O C C C C C 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 H H H H H 0.011911 -0.159350 0.007917 -0.499286 -0.408946 -0.422779 0.210969 -0.637780 -0.364027 0.356845 0.435586 -0.335042 -0.395986 -0.415359 -0.373708 -0.242688 -0.242587 -0.245852 -0.268098 -0.241480 -0.245886 0.249992 0.189914 0.236379 0.203860 0.203876 0.220020 0.292746 0.243268 0.244071 0.274159 0.253205 0.246642 0.249927 0.230852 0.224532 0.226624 0.226042 0.231188 0.228328 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 19 20 21 Br O C C C C C C C C C C C C C C C C C C C 0.011911 -0.159350 0.007917 -0.059380 0.031293 0.001117 0.210969 -0.345033 0.123312 0.356845 0.435586 -0.060884 -0.142781 -0.168717 -0.123781 -0.011836 -0.018055 -0.019228 -0.042056 -0.010292 -0.017558 0.00000 -7.35898414e-01 -8.70273182e-02 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