Gaussian 09 GINC-KIMIK2070 CBGUSER 000278313 EM64L-G09RevD.01 25-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 268.04519999999985 0 1 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4265.inp" -scrdir="/scratch/" chk=000278313.chk nprocshared=4 mem=3GB #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 000278313 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 15 15 16 8 14 5 9 14 26 27 6 8 10 14 9 10 11 13 17 12 18 15 19 16 20 21 22 23 16 24 25 1.9935 1.2192 1.3341 1.3919 1.3949 1.0032 1.0093 1.4356 1.5068 1.3781 1.4922 1.4265 1.4258 1.4305 1.5109 1.1189 1.434 1.092 1.3714 1.0893 1.3703 1.0927 1.099 1.0998 1.1008 1.4291 1.0896 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 14 26 3 3 6 5 5 10 9 9 10 1 1 1 5 5 13 3 3 7 6 6 7 7 7 15 9 9 16 8 8 8 21 21 22 2 2 4 11 11 16 12 12 15 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 26 27 27 6 8 8 10 14 14 10 11 11 5 13 17 13 17 17 7 12 12 7 18 18 15 19 19 16 20 20 21 22 23 22 23 23 4 6 6 16 24 24 15 25 25 118.3436 123.3798 119.6344 116.6665 123.4873 112.312 124.1735 118.4481 119.3303 122.1504 118.149 118.9252 122.9254 102.424 110.4924 106.7053 114.1087 110.7461 111.733 121.6306 118.5606 119.8076 119.933 121.1256 118.937 120.1734 118.7624 121.0641 119.58 118.0375 122.3824 112.3767 111.2063 111.3485 108.1551 106.7759 106.6961 119.8402 124.4052 115.754 120.6924 120.8498 118.4577 120.8211 120.695 118.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 26 26 27 27 3 3 8 8 3 3 3 6 6 6 5 5 14 14 5 5 10 10 10 10 11 11 9 9 11 11 9 9 10 10 1 1 1 5 5 5 17 17 17 3 3 7 7 7 7 19 19 9 9 20 20 11 11 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 5 5 9 9 14 14 14 14 6 6 6 6 8 8 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 6 8 7 12 2 6 2 6 10 14 10 14 1 13 17 1 13 17 7 18 7 18 2 4 2 4 3 12 3 12 6 18 6 18 15 19 15 19 21 22 23 21 22 23 21 22 23 16 20 16 20 16 24 16 24 15 25 15 25 12 25 12 25 0.2145 -177.9569 0.4391 -179.9497 -173.9131 5.8247 -0.6253 179.1125 -0.9424 -177.9386 177.0127 0.0165 5.8059 -113.6216 119.2715 -172.3507 68.2218 -58.8851 0.9916 -178.2317 177.8985 -1.3249 47.7877 -131.9367 -129.0928 51.1828 -0.358 -179.9644 179.4058 -0.2006 -0.3846 178.8557 179.8618 -0.8979 0.2065 -179.6742 179.9583 0.0776 -62.736 175.8528 57.0026 52.0276 -69.3836 171.7662 178.6226 57.2114 -61.6388 -179.5397 0.303 0.0787 179.9215 -0.0896 -179.972 179.7884 -0.0941 0.0415 179.9403 -179.7942 0.1046 -0.0368 -179.9377 179.8484 -0.0525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6434 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.28D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00567 0.00664 0.01624 0.01705 0.01711 0.01730 0.01786 0.01815 0.01930 0.01954 0.01973 0.02081 0.02090 0.02160 0.02168 0.02214 0.02274 0.02437 0.04132 0.04907 0.05669 0.05946 0.06750 0.11482 0.12608 0.14921 0.15430 0.15971 0.15999 0.16000 0.16001 0.16021 0.16130 0.16221 0.16449 0.19297 0.21756 0.22027 0.22506 0.23462 0.23920 0.24527 0.24941 0.25015 0.27035 0.28840 0.31609 0.32718 0.33334 0.33643 0.33800 0.34135 0.34351 0.34510 0.34735 0.34861 0.34935 0.35152 0.37511 0.38731 0.39957 0.40222 0.40959 0.42009 0.45439 0.46046 0.46526 0.47848 0.48054 0.48817 0.50982 0.54826 0.57614 0.87627 RFO step: Lambda=-9.19760444D-08. 1 2 0.00034751 0.00000009 0.00000038 0.00000038 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 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 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 3.91646 2.39696 2.54885 2.61235 2.62704 1.92380 1.92779 2.75047 2.86849 2.65138 2.85635 2.73624 2.69711 2.70616 2.88716 2.07361 2.70475 2.07267 2.63944 2.07257 2.64026 2.06744 2.08042 2.09510 2.08307 2.70871 2.06981 2.06992 2.09369 2.14119 2.05336 2.08024 2.12757 2.01945 2.13607 2.05986 2.13656 2.08667 2.04208 2.08502 2.15604 1.85828 1.89460 1.75812 1.99981 1.94652 1.98492 2.12882 2.07234 2.08190 2.11227 2.09659 2.07378 2.09627 2.08293 2.10398 2.09601 2.05590 2.13124 1.93232 1.90463 1.93024 1.88753 1.91596 1.89215 2.11098 2.16270 2.00950 2.10152 2.09693 2.08473 2.10560 2.09448 2.08309 0.05355 -3.10316 0.00012 3.12478 -2.96986 0.17743 0.03154 -3.10436 -0.06704 3.08904 3.09068 -0.03643 1.37291 -0.72161 -3.00804 -1.78388 2.40480 0.11836 0.02648 -3.07934 -3.12917 0.04820 0.61329 -2.53419 -2.51360 0.62211 -0.03814 3.12048 3.11360 -0.01097 0.02283 3.12911 -3.12936 -0.02308 0.00904 -3.13233 -3.12171 0.02011 -1.14082 3.06682 0.98685 0.93338 -1.14217 3.06104 -3.08213 1.12550 -0.95447 -3.11919 0.01235 0.00594 3.13748 -0.00202 -3.14100 3.13935 0.00037 0.00111 3.13684 -3.12999 0.00575 -0.00316 -3.13893 3.13584 0.00007 -0.00004 0.00000 -0.00001 0.00003 -0.00007 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00001 -0.00010 0.00000 -0.00006 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00004 -0.00001 0.00009 -0.00007 0.00000 0.00009 -0.00009 -0.00002 0.00001 0.00001 0.00004 0.00006 -0.00006 -0.00007 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00006 0.00001 0.00003 0.00001 0.00006 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00011 0.00012 0.00024 0.00000 0.00013 -0.00014 -0.00001 0.00008 -0.00010 0.00007 -0.00011 -0.00012 -0.00019 -0.00014 -0.00011 -0.00018 -0.00013 -0.00004 -0.00005 0.00014 0.00013 -0.00057 -0.00070 -0.00075 -0.00089 -0.00008 -0.00020 -0.00003 -0.00015 0.00004 0.00005 -0.00001 0.00000 0.00008 0.00005 0.00014 0.00011 -0.00006 -0.00008 -0.00006 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00011 0.00009 0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00006 -0.00002 -0.00003 0.00001 -0.00033 -0.00005 -0.00002 0.00007 -0.00009 -0.00001 -0.00005 -0.00008 0.00002 -0.00006 0.00002 0.00001 0.00003 -0.00007 0.00019 0.00006 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00006 -0.00007 -0.00001 -0.00001 -0.00007 -0.00021 0.00019 0.00010 0.00005 0.00000 -0.00006 0.00006 -0.00010 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00011 0.00046 -0.00006 -0.00003 -0.00021 0.00001 0.00002 -0.00003 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00014 -0.00017 -0.00015 0.00008 0.00009 0.00015 -0.00002 -0.00013 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00002 0.00000 -0.00025 0.00016 -0.00035 -0.00060 0.00026 0.00001 0.00030 0.00009 0.00031 0.00011 -0.00021 -0.00007 0.00032 -0.00023 -0.00008 0.00031 -0.00040 -0.00037 -0.00020 -0.00017 0.00056 0.00082 0.00035 0.00061 0.00015 -0.00026 0.00012 -0.00029 0.00018 0.00015 0.00021 0.00018 0.00012 -0.00002 0.00009 -0.00005 0.00063 0.00072 0.00062 0.00056 0.00065 0.00055 0.00025 0.00034 0.00025 -0.00002 -0.00036 0.00038 0.00004 -0.00002 -0.00012 0.00012 0.00001 -0.00028 -0.00040 0.00007 -0.00005 0.00010 0.00022 0.00021 0.00032 -0.00028 0.00001 -0.00004 0.00007 -0.00015 -0.00001 -0.00006 -0.00007 -0.00008 -0.00005 -0.00004 0.00002 0.00001 -0.00009 0.00017 0.00003 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00009 -0.00001 -0.00001 -0.00006 -0.00020 0.00012 0.00014 0.00004 0.00009 -0.00013 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00008 -0.00005 0.00040 -0.00012 0.00001 -0.00023 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00009 0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00006 -0.00019 -0.00009 0.00009 0.00012 0.00015 0.00004 -0.00019 0.00000 -0.00005 0.00005 -0.00001 -0.00005 0.00006 -0.00010 -0.00011 -0.00013 0.00041 -0.00035 -0.00047 0.00012 0.00000 0.00037 -0.00002 0.00038 -0.00001 -0.00033 -0.00025 0.00018 -0.00034 -0.00026 0.00017 -0.00043 -0.00042 -0.00005 -0.00004 -0.00001 0.00012 -0.00040 -0.00028 0.00007 -0.00047 0.00009 -0.00044 0.00022 0.00021 0.00020 0.00018 0.00020 0.00003 0.00023 0.00006 0.00057 0.00063 0.00056 0.00056 0.00062 0.00055 0.00024 0.00030 0.00022 -0.00003 -0.00039 0.00049 0.00013 0.00000 -0.00013 0.00017 0.00003 -0.00029 -0.00044 0.00009 -0.00007 0.00004 0.00019 0.00017 0.00033 3.91618 2.39697 2.54882 2.61242 2.62689 1.92379 1.92773 2.75040 2.86841 2.65133 2.85631 2.73627 2.69711 2.70607 2.88732 2.07364 2.70468 2.07268 2.63945 2.07255 2.64026 2.06744 2.08043 2.09510 2.08302 2.70862 2.06980 2.06990 2.09363 2.14099 2.05347 2.08037 2.12761 2.01954 2.13594 2.05992 2.13656 2.08662 2.04207 2.08502 2.15604 1.85836 1.89455 1.75852 1.99969 1.94653 1.98469 2.12884 2.07236 2.08187 2.11224 2.09654 2.07387 2.09628 2.08296 2.10395 2.09603 2.05591 2.13120 1.93233 1.90470 1.93005 1.88745 1.91605 1.89228 2.11113 2.16273 2.00930 2.10152 2.09688 2.08478 2.10559 2.09443 2.08315 0.05345 -3.10326 0.00000 3.12519 -2.97021 0.17696 0.03167 -3.10435 -0.06666 3.08903 3.09106 -0.03643 1.37258 -0.72186 -3.00786 -1.78421 2.40453 0.11853 0.02605 -3.07975 -3.12923 0.04816 0.61328 -2.53407 -2.51400 0.62183 -0.03807 3.12001 3.11369 -0.01142 0.02306 3.12931 -3.12916 -0.02290 0.00924 -3.13229 -3.12148 0.02017 -1.14024 3.06745 0.98741 0.93394 -1.14155 3.06159 -3.08189 1.12580 -0.95424 -3.11922 0.01196 0.00643 3.13761 -0.00202 -3.14114 3.13952 0.00040 0.00082 3.13640 -3.12990 0.00568 -0.00312 -3.13874 3.13601 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.001164 0.000348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311295e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 15 15 16 8 14 5 9 14 26 27 6 8 10 14 9 10 11 13 17 12 18 15 19 16 20 21 22 23 16 24 25 2.0725 1.2684 1.3488 1.3824 1.3902 1.018 1.0201 1.4555 1.5179 1.403 1.5115 1.448 1.4272 1.432 1.5278 1.0973 1.4313 1.0968 1.3967 1.0968 1.3972 1.094 1.1009 1.1087 1.1023 1.4334 1.0953 1.0954 -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 = 0.0001|-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 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 5 14 14 26 3 3 6 5 5 10 9 9 10 1 1 1 5 5 13 3 3 7 6 6 7 7 7 15 9 9 16 8 8 8 21 21 22 2 2 4 11 11 16 12 12 15 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 26 27 27 6 8 8 10 14 14 10 11 11 5 13 17 13 17 17 7 12 12 7 18 18 15 19 19 16 20 20 21 22 23 22 23 23 4 6 6 16 24 24 15 25 25 119.9595 122.6814 117.6487 119.1888 121.9006 115.7059 122.3875 118.0213 122.4161 119.5574 117.0023 119.4629 123.5321 106.4715 108.5525 100.7331 114.5807 111.5274 113.7273 121.9726 118.7363 119.2841 121.0243 120.1258 118.8188 120.1074 119.3434 120.5493 120.0924 117.7942 122.1108 110.7136 109.1274 110.5947 108.1476 109.7767 108.4123 120.9502 123.9133 115.1356 120.4085 120.1453 119.446 120.642 120.0048 119.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 5 5 26 26 27 27 3 3 8 8 3 3 3 6 6 6 5 5 14 14 5 5 10 10 10 10 11 11 9 9 11 11 9 9 10 10 1 1 1 5 5 5 17 17 17 3 3 7 7 7 7 19 19 9 9 20 20 11 11 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 5 5 9 9 14 14 14 14 6 6 6 6 8 8 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 6 8 7 12 2 6 2 6 10 14 10 14 1 13 17 1 13 17 7 18 7 18 2 4 2 4 3 12 3 12 6 18 6 18 15 19 15 19 21 22 23 21 22 23 21 22 23 16 20 16 20 16 24 16 24 15 25 15 25 12 25 12 3.068 -177.7977 0.007 179.0369 -170.1604 10.1658 1.8073 -177.8665 -3.8409 176.9892 177.0829 -2.087 78.6619 -41.3449 -172.3483 -102.2085 137.7847 6.7813 1.5172 -176.433 -179.2884 2.7614 35.1389 -145.1982 -144.0187 35.6442 -2.1851 178.7901 178.3961 -0.6287 1.3082 179.2846 -179.2989 -1.3225 0.5182 -179.4692 -178.8606 1.152 -65.3639 175.7157 56.5421 53.4787 -65.4417 175.3847 -176.5929 64.4867 -54.6869 -178.7163 0.7077 0.3402 179.7642 -0.1158 -179.9663 179.8714 0.021 0.0635 179.7279 -179.335 0.3295 -0.1811 -179.8477 179.6704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.04519999999985 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931752 0.000000 2.548860 4.325420 0.000000 6.066181 2.263767 4.775663 0.000000 2.745362 3.034088 1.334056 3.618702 0.000000 4.159745 2.401844 2.440122 2.445623 1.435633 0.000000 4.990254 4.734156 2.460613 4.389117 2.773629 2.427513 0.000000 1.993503 3.025164 2.361455 4.151915 1.506802 2.600318 4.275793 0.000000 3.868851 5.029429 1.391866 5.086873 2.340958 2.787111 1.426470 3.666877 0.000000 5.082431 3.513847 2.829975 3.019932 2.417666 1.378098 1.425764 3.830658 2.446750 0.000000 6.282733 5.974087 3.748686 5.392453 4.202349 3.754192 1.430537 5.701453 2.460734 2.509280 0.000000 4.444732 6.433219 2.429439 6.493966 3.642945 4.221105 2.474850 4.784648 1.434014 3.763518 2.831220 0.000000 2.892384 3.368670 3.421763 4.029247 2.532439 3.268686 5.133823 1.510927 4.643053 4.537505 6.535039 5.757142 0.000000 4.919823 1.219197 3.774691 1.394905 2.527102 1.492156 3.815432 3.013415 4.276849 2.512810 5.021574 5.710402 3.288763 0.000000 6.613045 7.135155 4.202034 6.676127 4.992278 4.855888 2.428857 6.424969 2.810480 3.749068 1.371414 2.434514 7.314680 6.227124 0.000000 5.810936 7.332701 3.678830 7.152807 4.763972 5.044497 2.819907 6.034267 2.423666 4.244700 2.433920 1.370303 6.975647 6.518653 1.429123 0.000000 2.551136 2.565429 3.112412 4.258007 2.171818 2.926219 4.795585 1.118893 4.327064 4.194693 6.201776 5.473837 2.187874 2.984840 6.995934 6.681093 0.000000 6.131756 3.771641 3.921809 2.868806 3.424112 2.155824 2.175332 4.745845 3.435203 1.092046 2.742734 4.644586 5.332046 2.756395 4.105487 4.892593 4.996077 0.000000 7.160953 6.139258 4.629197 5.315501 4.855424 4.109396 2.175480 6.357460 3.442267 2.740357 1.089322 3.920525 7.113123 5.155689 2.146882 3.430126 6.777143 2.521271 0.000000 4.023965 6.892183 2.625773 7.154863 3.955204 4.828505 3.450747 4.814167 2.173327 4.618570 3.923570 1.092665 5.779539 6.279956 3.441875 2.162276 5.534736 5.578797 5.012808 0.000000 3.111802 4.175922 3.374782 4.340027 2.771348 3.537248 5.034896 2.180590 4.480077 4.614650 6.361144 5.472553 1.098993 3.812113 7.045232 6.656578 3.117276 5.436677 6.981024 5.466379 0.000000 3.892552 2.748908 4.015320 3.206196 2.884706 3.123504 5.282477 2.166690 5.082821 4.417390 6.653175 6.333188 1.099771 2.687813 7.593536 7.452821 2.524655 5.025406 7.075920 6.513156 1.780585 0.000000 3.043457 4.032873 4.259035 4.933750 3.481437 4.303025 6.164862 2.169242 5.564216 5.600501 7.574301 6.583074 1.100796 4.196311 8.298620 7.858968 2.555222 6.395517 8.183548 6.467075 1.765753 1.765464 0.000000 7.684195 8.084901 5.290889 7.510705 6.065320 5.842391 3.425868 7.508811 3.899662 4.648902 2.144917 3.403232 8.380820 7.157797 1.089642 2.171125 8.062316 4.828511 2.492258 4.323529 8.088058 8.627336 9.374862 0.000000 6.468846 8.385653 4.569567 8.234673 5.740402 6.113156 3.910219 6.927297 3.423153 5.335332 3.404477 2.143280 7.866520 7.593836 2.172371 1.090816 7.588086 5.963066 4.310355 2.512371 7.498558 8.413509 8.696641 2.468571 0.000000 6.364752 3.178415 4.815170 1.003184 3.831133 2.646307 4.134892 4.570051 4.935655 2.879315 4.996499 6.273341 4.379333 2.119420 6.264193 6.818194 4.880120 2.636169 4.863689 6.994289 4.445385 3.650360 5.356786 7.042386 7.881917 0.000000 6.758232 2.507144 5.693702 1.009334 4.473960 3.375965 5.381341 4.785584 6.075715 3.992197 6.352632 7.490092 4.504632 2.087307 7.655803 8.157200 4.751673 3.740796 6.204894 8.129604 4.904198 3.532710 5.269822 8.466326 9.240561 1.712889 0.000000 0.4872402 0.3495350 0.2125197 -9.95196 -9.94926 -9.94186 -9.94050 -9.93560 -9.92295 -9.92151 -9.92075 -9.91529 -9.89329 -0.99099 -0.88985 -0.84376 -0.79836 -0.76283 -0.75429 -0.70389 -0.69058 -0.66709 -0.61669 -0.60706 -0.56736 -0.55508 -0.54002 -0.51532 -0.49711 -0.47119 -0.46267 -0.43677 -0.42014 -0.40941 -0.40530 -0.39489 -0.39077 -0.38289 -0.37023 -0.36921 -0.36231 -0.33592 -0.32732 -0.31588 -0.31349 -0.30168 -0.29249 -0.25057 -0.24835 -0.24532 -0.22905 -0.22349 -0.21818 -0.17238 -0.09823 -0.07177 -0.03426 -0.02867 -0.02374 0.03295 0.04749 0.05273 0.05675 0.06714 0.08983 0.09800 0.10102 0.11609 0.12528 0.12586 0.12839 0.13183 0.15467 0.16032 0.16803 0.17778 0.18351 0.19643 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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 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 -18.75169 -14.03143 -14.00397 -10.02347 -9.96101 -9.95196 -9.94926 -9.94186 -9.94050 -9.93560 -9.92295 -9.92151 -9.92075 -9.91529 -9.89329 -0.99099 -0.88985 -0.84376 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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 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 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0.85925 0.96928 0.84855 1.13946 1.11867 1.15534 0.26797 0.39342 0.33302 1.15985 0.83004 0.89597 0.77522 0.92765 1.13789 0.84582 -0.10520 0.29610 0.28549 1.15914 0.83127 0.82905 0.71994 1.01731 1.11707 1.01139 0.26086 0.43703 0.24473 1.17438 0.81377 0.76624 0.36095 0.90235 0.90257 0.76607 -0.06513 0.06570 0.18733 1.17426 0.81386 0.75364 0.41347 0.91825 0.90594 0.81816 -0.12753 -0.09543 0.21900 1.17431 0.81385 0.75829 0.38544 0.92679 0.91553 0.78732 -0.13601 -0.23633 0.17903 1.17444 0.81395 0.71819 0.83166 0.90763 0.76001 0.90752 0.14813 0.13088 0.17937 1.17437 0.81378 0.76708 0.40460 0.89857 0.90141 0.78658 0.05173 0.10073 0.19406 1.17435 0.81387 0.75228 0.57362 0.92798 0.94408 0.75492 0.02443 0.24098 0.23975 1.17435 0.81401 0.75384 0.53568 0.92168 0.93494 0.77534 0.06104 0.18710 0.24026 1.17438 0.81397 0.75760 0.53567 0.91619 0.94651 0.75987 0.02862 0.16519 0.21804 1.17421 0.81430 0.72667 0.68831 0.92020 0.93726 0.87113 0.19193 0.22723 0.13655 1.17447 0.81390 0.78953 0.26787 0.90908 0.78609 0.82124 0.13675 0.13963 0.06618 1.17438 0.81410 0.75508 0.53333 0.94695 0.91138 0.76266 0.11379 0.01629 0.21914 1.17440 0.81410 0.75702 0.53478 0.95035 0.90889 0.75853 0.10301 -0.01233 0.22855 0.49907 0.17489 0.51604 0.21215 0.51866 0.24230 0.51181 0.21678 0.51074 0.24254 0.51178 0.24103 0.50869 0.23385 0.51808 0.24581 0.51723 0.24362 0.49949 0.17692 0.49322 0.17237 2.5579 4.6063 -4.2644 6.7784 -94.4504 -103.9665 -99.9717 -2.4984 11.4361 -4.5178 5.0125 -4.5036 -0.5088 -2.4984 11.4361 -4.5178 89.8956 201.5346 -27.1548 21.4669 48.7248 -22.8930 -14.0095 65.3954 -28.6697 4.5874 -3076.8525 -2149.2566 -414.1887 -186.6856 -33.0545 -278.7618 213.6101 -142.3809 206.8080 -833.2167 -623.2311 -399.3500 16.0962 13.5696 -110.4625 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 0 268.04519999999985 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772849 0.000000 3.422955 4.412014 0.000000 5.641195 2.314125 4.836243 0.000000 2.895409 3.082061 1.348794 3.733680 0.000000 3.849423 2.456210 2.452047 2.449964 1.455487 0.000000 5.266042 4.864899 2.475360 4.287899 2.823314 2.463689 0.000000 2.072504 2.980708 2.428887 4.336193 1.517937 2.605649 4.339283 0.000000 4.586089 5.141903 1.382397 5.064129 2.364858 2.809308 1.447958 3.722311 0.000000 4.925142 3.626654 2.830078 2.895534 2.450667 1.403050 1.427247 3.862608 2.451569 0.000000 6.586205 6.116822 3.764609 5.238734 4.253080 3.793808 1.432041 5.766879 2.487388 2.519100 0.000000 5.499305 6.549672 2.421189 6.459559 3.661069 4.240527 2.484473 4.844078 1.431290 3.764024 2.852456 0.000000 2.940141 4.339170 2.893349 5.480278 2.562763 3.817514 5.151233 1.527817 4.236582 4.937595 6.524045 5.062607 0.000000 4.252577 1.268419 3.837856 1.390168 2.600345 1.511517 3.841835 3.079186 4.320586 2.519033 5.038019 5.751676 4.378974 0.000000 7.216992 7.302862 4.227277 6.565120 5.054739 4.913891 2.451175 6.511233 2.845368 3.779240 1.396731 2.459284 7.054543 6.273211 0.000000 6.743310 7.487743 3.698730 7.089010 4.814532 5.092452 2.840601 6.120182 2.450711 4.266082 2.456050 1.397164 6.421470 6.572840 1.433386 0.000000 2.519210 2.195570 3.355013 3.809698 2.175000 2.711475 4.884215 1.097309 4.532386 4.103406 6.308016 5.768056 2.210768 2.596826 7.209441 6.976927 0.000000 5.772121 3.873348 3.926601 2.634344 3.455344 2.171698 2.179271 4.767676 3.449183 1.096810 2.756973 4.655851 5.911923 2.724418 4.144019 4.922635 4.830054 0.000000 7.261374 6.293945 4.657269 5.125716 4.920220 4.163123 2.189276 6.429259 3.479265 2.767878 1.096755 3.949206 7.307115 5.170619 2.170476 3.454912 6.827111 2.551744 0.000000 5.403038 6.996691 2.617526 7.158203 3.963963 4.843510 3.463673 4.872813 2.169298 4.619264 3.946190 1.094041 4.815759 6.329232 3.464855 2.184955 5.895107 5.589482 5.042897 0.000000 3.142133 5.136382 2.582745 6.167912 2.787377 4.199325 5.016484 2.176248 3.864145 5.108490 6.300403 4.418168 1.100910 5.051471 6.624008 5.806920 3.114226 6.162330 7.195413 3.986036 0.000000 3.945557 4.525596 3.205868 5.268620 2.857247 3.891708 5.198695 2.161818 4.396325 4.945226 6.527916 5.234528 1.108681 4.387470 7.086537 6.522873 2.577030 5.863376 7.265733 5.063770 1.789274 0.000000 3.052897 4.725753 3.922706 6.146694 3.506682 4.691750 6.198644 2.175806 5.289290 5.905091 7.585983 6.079238 1.102315 5.021493 8.121705 7.455980 2.536029 6.839869 8.353421 5.749988 1.802310 1.793402 0.000000 8.267631 8.255605 5.322196 7.371543 6.131332 5.900740 3.446957 7.598362 3.940514 4.678115 2.164968 3.442571 8.144260 7.196226 1.095298 2.190409 8.274654 4.864351 2.504243 4.363440 7.700163 8.151434 9.213689 0.000000 7.535849 8.541216 4.582381 8.177357 5.783671 6.160599 3.935833 7.007059 3.445563 5.361427 3.439551 2.163903 7.169818 7.650615 2.189435 1.095354 7.918808 6.001872 4.349439 2.526567 6.443792 7.282088 8.170192 2.508759 0.000000 6.239106 3.236342 4.850098 1.018033 3.948491 2.639074 3.944151 4.784060 4.855350 2.670231 4.727747 6.173214 5.794493 2.120688 6.044486 6.665586 4.423503 2.275732 4.540928 6.945801 6.381912 5.459184 6.573743 6.785593 7.737527 0.000000 6.187139 2.522827 5.770331 1.020142 4.593905 3.382078 5.291262 4.980478 6.066719 3.884986 6.202293 7.470080 6.119038 2.071100 7.548039 8.102934 4.276120 3.523695 6.010056 8.150850 6.904366 5.899263 6.660237 8.324278 9.192661 1.757853 0.000000 0.5624794 0.2820973 0.2118252 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= 179 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6423 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.16D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -660.867110050959 -660.816351550690 0.050758500269 -661.025545848656 -0.209194297967 -661.003701060389 0.021844788267 -661.108727731525 -0.105026671136 -661.132801747128 -0.024074015603 -661.133517459683 -0.000715712554 -661.133871028333 -0.000353568650 -661.133896200188 -0.000025171855 -661.133899777353 -0.000003577165 -661.133900019100 -0.000000241748 -661.133900061333 -0.000000042233 -661.133900064775 -0.000000003442 -661.133900065213 -0.000000000437 -661.133900065240 -0.000000000027 -661.133900065216 0.000000000024 -661.133900065 16 6.498164714053e+02 -3.551185340247e+03 1.231883988319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.00637400e+00 1.81227586e+00 -1.67772473e+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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023840254 -0.036270059 0.013081630 -0.051552501 -0.012965559 0.047438496 0.030900837 0.028380593 -0.008296807 0.004995047 -0.002363482 0.002987370 0.003307090 -0.002641951 0.005842828 -0.009761769 -0.007806215 -0.001441599 0.005095219 0.010433314 -0.000882955 -0.007200243 0.006872449 0.012454980 -0.002085460 -0.012233053 0.001242620 0.011943382 0.006953127 -0.002984090 -0.015889663 0.008464255 -0.003295507 -0.020339607 -0.010304412 0.000389075 -0.010183297 -0.006486204 -0.011474571 0.034280023 0.019417777 -0.045377980 0.017010058 -0.006362673 0.003148540 0.018801957 0.008173201 -0.000100320 0.005813661 -0.004710655 -0.007307930 -0.000959575 0.002948910 -0.000467144 0.000641761 0.005081394 -0.001166994 -0.000809346 -0.000850037 0.000101043 0.004249755 -0.000542376 -0.000736661 -0.001354787 0.004329992 -0.000209939 -0.001272997 -0.000657930 0.002287436 0.002942569 0.002824943 -0.000398528 0.002408631 -0.002171490 0.000783421 0.013052765 -0.000954186 -0.008023949 -0.010193257 0.003440326 0.002407536 0.051552501 0.014071860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.164205191329 -661.164283698083 -0.000078506754 -661.164282702436 0.000000995647 -661.164284220113 -0.000001517677 -661.164284362285 -0.000000142172 -661.164284408370 -0.000000046085 -661.164284411728 -0.000000003358 -661.164284411952 -0.000000000224 -661.164284411961 -0.000000000009 -661.164284411981 -0.000000000020 -661.164284412 10 6.490569065855e+02 -3.519572342851e+03 1.216523047492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 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 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 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0.04799 0.07914 -0.39678 -0.16232 -0.02505 0.00005 0.04161 0.05209 -0.04054 -0.03452 0.01821 0.00004 -0.00924 -0.01313 -0.00026 -0.01478 -0.02795 0.00730 -0.03108 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21499 0.76954 1.35054 1.32602 0.96692 0.55314 0.52286 0.23534 0.04013 0.03889 0.02488 1.13253 0.85917 0.97228 0.87542 1.09279 1.19767 1.08328 0.26199 0.42011 0.35922 1.15974 0.83024 0.88400 0.78260 0.92915 1.16793 0.83087 -0.14816 0.29038 0.27229 1.15914 0.83129 0.82659 0.73216 1.01601 1.03827 1.08296 0.26338 0.30559 0.37280 1.17444 0.81379 0.76635 0.42342 0.89046 0.90061 0.75243 -0.10089 0.03897 0.22414 1.17434 0.81388 0.75119 0.47481 0.90389 0.90786 0.79410 -0.11295 -0.11318 0.23140 1.17433 0.81386 0.75756 0.40765 0.92631 0.91557 0.77486 -0.14312 -0.25831 0.20398 1.17451 0.81393 0.72205 0.84740 0.93710 0.90537 0.69670 0.19209 0.15411 0.13061 1.17437 0.81381 0.76648 0.39621 0.89875 0.90715 0.77699 0.02232 0.10924 0.21049 1.17438 0.81388 0.75188 0.58527 0.92438 0.94695 0.74020 0.01580 0.22821 0.24173 1.17438 0.81404 0.75312 0.55389 0.91364 0.94029 0.76013 0.05545 0.18186 0.24625 1.17440 0.81400 0.75730 0.54681 0.91147 0.95277 0.74352 0.01590 0.17278 0.22463 1.17424 0.81432 0.72700 0.68520 0.95126 0.87287 0.88981 0.22247 0.15157 0.15960 1.17454 0.81393 0.78785 0.28610 0.89180 0.81511 0.77381 0.10908 0.11358 0.10860 1.17442 0.81413 0.75562 0.54316 0.94035 0.91463 0.74674 0.11596 0.00094 0.23922 1.17443 0.81413 0.75729 0.54605 0.94279 0.91363 0.74273 0.10132 -0.01561 0.24198 0.50690 0.15460 0.51458 0.22165 0.51483 0.24770 0.51127 0.21865 0.50531 0.22441 0.50669 0.28050 0.50899 0.25078 0.51509 0.25019 0.51472 0.24789 0.49207 0.18106 0.48684 0.17295 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 Br O N N C C C C C C C C C C C C H H H H H H H H H H H -0.043260 -0.254465 0.000957 -0.628185 0.116291 0.174662 0.427294 -0.573871 -0.075811 -0.422670 -0.393043 -0.313585 -0.648339 0.125589 -0.245160 -0.218744 0.338498 0.263778 0.237465 0.270078 0.270282 0.212810 0.240230 0.234719 0.237393 0.326869 0.340214 0.00000 1.71152465e+00 1.69088487e+00 -1.78819298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3503 4.2978 -4.5451 7.6193 -102.3689 -90.5324 -105.2448 -3.9841 12.3126 -2.4650 -2.9869 8.8497 -5.8628 -3.9841 12.3126 -2.4650 195.5499 136.2677 -40.1115 23.8762 36.4737 -38.6835 19.1226 42.2358 -42.0733 3.9965 -3526.3364 -1700.5874 -550.6943 -245.7438 209.6258 -307.2885 161.0603 88.5887 184.9603 -795.4929 -742.3680 -379.4634 47.5760 102.9317 -99.1911 0 -661.1642844 6.121E-9 2.919E-5 -2.220696,6.5795127,-4.3588166,-2.9620639,9.1541214,-1.8326349 C01 [X(C12H11Br1N2O1)] 1.7115247 1.6908849 -1.788193 @ 0.000020056 -0.000005833 -0.000034256 0.000007964 -0.000011472 0.000008207 -0.000033371 -0.000022122 0.000002472 -0.000014880 -0.000024112 0.000013998 0.000009497 0.000008213 -0.000033013 0.000026465 -0.000005904 0.000019787 0.000042389 0.000016579 -0.000007129 -0.000026608 0.000077959 0.000147373 0.000034675 -0.000007119 0.000041257 -0.000010648 -0.000000588 -0.000020274 -0.000041574 -0.000012080 0.000009454 -0.000025171 0.000018692 -0.000044279 -0.000029451 -0.000059904 -0.000052487 -0.000022752 0.000060118 -0.000025666 0.000011848 -0.000048777 -0.000000489 0.000014660 0.000030078 -0.000012971 -0.000005965 0.000005989 -0.000043546 -0.000010698 0.000002356 -0.000015791 0.000007944 -0.000007887 -0.000007980 -0.000000572 -0.000006835 0.000001132 0.000003467 0.000005985 0.000001508 0.000014687 -0.000005100 0.000008574 -0.000003926 0.000036219 0.000023011 -0.000003750 -0.000004085 -0.000015404 -0.000010014 -0.000010983 0.000007484 0.000020212 -0.000019039 0.000019684 0.000025520 -0.000010349 0.000009347 268.04519999999985 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278313 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.04519999999985 0 1 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5051.inp" -scrdir="/scratch/" chk=000278313-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278313 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000042 0.015621 0.005824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.695325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.8280597143 183 423 183 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 27 27 27 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 0 268.04519999999985 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772850 0.000000 3.422955 4.412015 0.000000 5.641196 2.314125 4.836244 0.000000 2.895409 3.082061 1.348795 3.733680 0.000000 3.849423 2.456210 2.452048 2.449964 1.455486 0.000000 5.266042 4.864900 2.475361 4.287899 2.823314 2.463690 0.000000 2.072504 2.980709 2.428887 4.336194 1.517937 2.605649 4.339283 0.000000 4.586089 5.141904 1.382397 5.064129 2.364859 2.809308 1.447958 3.722312 0.000000 4.925142 3.626654 2.830078 2.895534 2.450666 1.403050 1.427247 3.862607 2.451570 0.000000 6.586205 6.116823 3.764609 5.238734 4.253080 3.793809 1.432041 5.766880 2.487388 2.519100 0.000000 5.499305 6.549673 2.421189 6.459560 3.661070 4.240528 2.484474 4.844078 1.431290 3.764025 2.852457 0.000000 2.940141 4.339171 2.893349 5.480278 2.562763 3.817513 5.151233 1.527817 4.236582 4.937594 6.524046 5.062607 0.000000 4.252578 1.268420 3.837857 1.390168 2.600345 1.511516 3.841835 3.079187 4.320587 2.519033 5.038019 5.751677 4.378974 0.000000 7.216991 7.302862 4.227277 6.565120 5.054739 4.913891 2.451175 6.511233 2.845368 3.779240 1.396730 2.459284 7.054543 6.273210 0.000000 6.743310 7.487743 3.698730 7.089011 4.814532 5.092452 2.840601 6.120182 2.450711 4.266082 2.456049 1.397164 6.421471 6.572840 1.433386 0.000000 2.519211 2.195570 3.355014 3.809699 2.175000 2.711475 4.884215 1.097310 4.532386 4.103405 6.308016 5.768057 2.210768 2.596826 7.209441 6.976928 0.000000 5.772121 3.873348 3.926602 2.634344 3.455344 2.171698 2.179271 4.767676 3.449183 1.096811 2.756974 4.655852 5.911923 2.724418 4.144020 4.922636 4.830054 0.000000 7.261373 6.293946 4.657270 5.125716 4.920220 4.163124 2.189276 6.429259 3.479266 2.767879 1.096755 3.949207 7.307115 5.170618 2.170476 3.454912 6.827111 2.551744 0.000000 5.403038 6.996692 2.617525 7.158203 3.963963 4.843510 3.463673 4.872812 2.169297 4.619263 3.946190 1.094040 4.815759 6.329232 3.464854 2.184955 5.895107 5.589482 5.042897 0.000000 3.142133 5.136383 2.582745 6.167912 2.787376 4.199325 5.016484 2.176248 3.864145 5.108490 6.300403 4.418168 1.100910 5.051471 6.624007 5.806920 3.114226 6.162330 7.195413 3.986036 0.000000 3.945557 4.525596 3.205869 5.268620 2.857247 3.891708 5.198695 2.161817 4.396325 4.945225 6.527916 5.234529 1.108681 4.387470 7.086537 6.522873 2.577030 5.863376 7.265734 5.063770 1.789275 0.000000 3.052897 4.725754 3.922706 6.146694 3.506682 4.691750 6.198645 2.175806 5.289290 5.905090 7.585983 6.079238 1.102315 5.021494 8.121705 7.455980 2.536030 6.839869 8.353421 5.749988 1.802310 1.793403 0.000000 8.267632 8.255606 5.322197 7.371544 6.131333 5.900741 3.446957 7.598363 3.940515 4.678116 2.164968 3.442571 8.144260 7.196226 1.095299 2.190410 8.274655 4.864351 2.504243 4.363440 7.700163 8.151435 9.213689 0.000000 7.535849 8.541216 4.582381 8.177357 5.783671 6.160599 3.935833 7.007058 3.445562 5.361427 3.439550 2.163903 7.169818 7.650615 2.189434 1.095353 7.918809 6.001872 4.349439 2.526568 6.443792 7.282088 8.170192 2.508759 0.000000 6.239106 3.236341 4.850099 1.018032 3.948490 2.639073 3.944151 4.784060 4.855350 2.670231 4.727747 6.173214 5.794492 2.120687 6.044485 6.665586 4.423503 2.275732 4.540928 6.945801 6.381912 5.459183 6.573743 6.785594 7.737527 0.000000 6.187138 2.522826 5.770332 1.020142 4.593904 3.382078 5.291262 4.980478 6.066720 3.884986 6.202294 7.470080 6.119037 2.071099 7.548039 8.102934 4.276119 3.523695 6.010057 8.150850 6.904365 5.899262 6.660236 8.324278 9.192660 1.757853 0.000000 C12H11BrN2O 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 0 268.04519999999985 AuxInfo=1/0/N:13,15,16,11,12,10,8,7,6,9,5,14,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:27BrO1N2NC3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s5;;s1s5;s3s7;s6s7;s7;s9;s8;s2s4s6;s11;s12s15;s8;s10;s11;s12;s13;s13;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5624793 0.2820973 0.2118252 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= 6903 NPrTT= 35070 LenC2= 6423 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.16D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -660.900377408775 -660.782892871188 0.117484537587 -661.025889835139 -0.242996963950 -661.065319776978 -0.039429941839 -661.153851687881 -0.088531910903 -661.162786050995 -0.008934363114 -661.164031177797 -0.001245126802 -661.164257101843 -0.000225924046 -661.164266223097 -0.000009121253 -661.164267491148 -0.000001268051 -661.164267652436 -0.000000161288 -661.164267681869 -0.000000029434 -661.164267683042 -0.000000001173 -661.164267683293 -0.000000000251 -661.164267683298 -0.000000000005 -661.164267683318 -0.000000000020 -661.164267683 16 6.490569648810e+02 -3.519572206233e+03 1.216522913955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 402653184 MDV= 260797752 LenX= 260797752 LenY= 260763822 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856746. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 8.47D-15 1.19D-09 XBig12= 6.90D+02 1.46D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.47D-15 1.19D-09 XBig12= 2.01D+02 2.33D+00. 81 vectors produced by pass 2 Test12= 8.47D-15 1.19D-09 XBig12= 8.98D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 8.47D-15 1.19D-09 XBig12= 5.53D-04 1.90D-03. 64 vectors produced by pass 4 Test12= 8.47D-15 1.19D-09 XBig12= 8.73D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 8.47D-15 1.19D-09 XBig12= 9.10D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.19D-09 XBig12= 1.50D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.919 15.500 172.159 4.310 -2.860 102.030 497.185 33.071 342.215 5.349 -11.410 179.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.300S 2018-03-25T15:05:13.000+02:00 -18.74814 -14.03749 -14.01158 -10.02443 -9.96963 -9.95957 -9.95191 -9.94829 -9.94537 -9.94287 -9.93099 -9.92996 -9.92908 -9.92232 -9.88797 -0.96137 -0.88636 -0.84330 -0.79424 -0.75990 -0.74476 -0.70189 -0.69273 -0.66171 -0.61584 -0.60774 -0.56664 -0.55561 -0.53934 -0.51651 -0.49922 -0.46924 -0.45850 -0.43462 -0.41788 -0.40682 -0.39985 -0.39659 -0.39094 -0.37584 -0.36978 -0.36405 -0.35100 -0.33727 -0.32935 -0.32020 -0.31658 -0.29796 -0.29091 -0.24776 -0.24518 -0.22993 -0.22483 -0.21872 -0.21797 -0.21209 -0.10933 -0.09016 -0.04418 -0.03194 -0.02236 0.03648 0.04548 0.05806 0.06847 0.06977 0.08513 0.08897 0.09910 0.11203 0.11872 0.12350 0.13182 0.14248 0.14349 0.16374 0.17129 0.17668 0.17997 0.18999 0.19686 0.20288 0.20802 0.22024 0.22655 0.24012 0.24918 0.25613 0.26357 0.26965 0.27845 0.29175 0.30092 0.30401 0.31668 0.32057 0.32617 0.32913 0.34246 0.34734 0.35121 0.35747 0.36459 0.36746 0.38137 0.38745 0.39494 0.39919 0.41166 0.41905 0.42328 0.43132 0.44071 0.44411 0.45371 0.45869 0.47109 0.48120 0.49044 0.49819 0.51569 0.52522 0.53715 0.55054 0.55553 0.56126 0.57685 0.58497 0.60777 0.62952 0.66499 0.67620 0.68985 0.72672 0.74382 0.74710 0.77047 0.78726 0.80280 0.83832 0.89604 0.90103 0.91638 0.92172 0.93392 0.94336 0.96795 0.97446 1.00279 1.01224 1.05103 1.07765 1.09484 1.10721 1.11314 1.12645 1.15032 1.18630 1.21068 1.22873 1.27476 1.28431 1.30129 1.36934 1.44580 1.48957 1.68584 6.82489 22.27582 22.43516 22.50596 22.54593 22.55538 22.57064 22.62412 22.64359 22.66574 22.68412 22.73907 22.76111 31.42801 31.56085 41.54940 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 Br O N N C C C C C C C C C C C C H H H H H H H H H H H -0.043345 -0.254496 0.000839 -0.628128 0.116387 0.174752 0.427422 -0.573752 -0.075800 -0.422735 -0.393168 -0.313598 -0.648284 0.125611 -0.245148 -0.218759 0.338421 0.263792 0.237485 0.270095 0.270249 0.212782 0.240214 0.234699 0.237392 0.326864 0.340208 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 O N N C C C C C C C C C C C C -0.043345 -0.254496 0.000839 0.038945 0.116387 0.174752 0.427422 -0.235331 -0.075800 -0.158943 -0.155683 -0.043503 0.074962 0.125611 -0.010449 0.018633 0.00000 -2.43872945e+00 1.45532915e+00 9.59624333e-01 2.44918884e+02 1.55000150e+01 1.72159127e+02 4.30964813e+00 -2.85971297e+00 1.02030174e+02 -6.8748 -5.1438 0.0002 0.0002 0.0006 6.4684 33.2415 43.8263 65.2706 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 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 32.8941 43.8057 65.2630 77.1118 136.2629 155.7616 168.8803 222.9620 241.6853 245.8499 288.7745 318.8350 351.2991 381.0272 428.9516 472.8666 479.1471 488.1793 511.2809 540.5058 565.7324 590.3649 597.4945 624.3585 657.8909 701.0271 715.1828 763.9745 768.4947 804.1998 812.6299 880.0229 891.4618 937.5132 970.9679 973.3465 1000.3898 1014.8897 1019.8341 1051.1263 1069.3186 1089.9941 1126.4207 1166.3373 1183.0214 1201.6018 1231.9641 1252.2087 1292.3581 1323.8474 1333.3773 1369.0675 1383.8795 1399.9545 1425.2131 1444.8037 1455.6798 1470.1407 1480.0913 1549.2750 1570.6086 1587.0528 1622.2997 1628.7092 2979.2750 3079.3397 3116.0479 3123.5182 3125.6178 3133.7572 3140.9726 3158.8131 3174.1851 3518.7756 3673.6522 6.0513 8.2752 6.3518 5.2243 7.1538 3.6139 5.0121 5.0414 1.1132 2.7995 5.2705 7.6298 4.4224 4.1191 3.8380 4.3065 2.9361 4.4510 1.2047 3.7750 3.8786 1.8123 2.4420 5.8770 4.5822 4.5874 5.4119 4.5254 1.3319 3.9536 3.7180 1.5473 4.6068 1.5513 1.7362 1.4212 1.3371 2.1421 2.8108 1.8714 1.8623 2.6696 1.6271 1.1807 1.4203 1.4116 1.9288 2.0522 2.6650 2.7054 2.8832 2.4462 1.2495 3.1114 6.4150 3.0864 1.0456 1.0732 3.2399 7.2329 3.2564 2.8679 4.5354 2.4972 1.0416 1.0909 1.0948 1.0885 1.0907 1.0942 1.0894 1.0951 1.0992 1.0449 1.1042 0.0039 0.0094 0.0159 0.0183 0.0783 0.0517 0.0842 0.1477 0.0383 0.0997 0.2590 0.4570 0.3216 0.3523 0.4161 0.5673 0.3972 0.6250 0.1855 0.6498 0.7314 0.3722 0.5137 1.3498 1.1685 1.3283 1.6309 1.5562 0.4635 1.5065 1.4466 0.7060 2.1570 0.8033 0.9644 0.7933 0.7884 1.2999 1.7224 1.2182 1.2547 1.8688 1.2164 0.9463 1.1711 1.2008 1.7247 1.8960 2.6224 2.7935 3.0202 2.7014 1.4099 3.5928 7.6773 3.7959 1.3054 1.3666 4.1817 10.2287 4.7328 4.2560 7.0328 3.9030 5.4470 6.0945 6.2629 6.2571 6.2782 6.3308 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