Gaussian 09 GINC-KIMIK2032 CBGUSER 000224422 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.0711999999998 0 1 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29500.inp" -scrdir="/scratch/" chk=000224422.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 000224422 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 14 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 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 11 4 5 5 7 9 6 8 10 11 12 8 18 19 13 20 14 21 15 16 22 14 23 24 17 25 17 26 27 1.9143 1.3445 1.392 1.4247 1.4286 1.4296 1.48 1.4338 1.4354 1.4085 1.4011 1.3723 1.09 1.087 1.3719 1.089 1.3702 1.0912 1.3921 1.3988 1.0895 1.4284 1.089 1.0898 1.4006 1.0904 1.3983 1.0895 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 2 6 2 2 3 4 4 11 3 3 8 4 4 7 3 3 13 5 5 14 1 1 6 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 9 9 6 8 8 3 10 10 11 12 12 8 18 18 7 19 19 13 20 20 14 21 21 6 15 15 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 117.8554 118.0185 118.9965 122.9843 114.399 123.3155 122.1697 122.0515 118.2754 119.673 117.9248 123.2996 118.7735 119.8964 119.015 121.0884 118.8591 119.5929 121.5462 120.2391 118.6869 121.074 119.6961 118.0802 122.2234 117.6572 120.6281 121.7132 119.9271 120.0957 119.9744 120.6448 120.8626 118.4926 120.7501 120.7539 118.4961 118.7592 120.8642 120.3757 120.4584 119.683 119.8585 120.3544 119.607 120.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 3 3 18 18 3 3 20 20 5 5 21 21 1 1 6 6 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 6 8 3 10 2 10 2 10 8 18 8 18 13 20 13 20 11 12 11 12 7 19 7 19 14 21 14 21 1 15 1 15 16 22 16 22 4 19 4 19 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 -176.5385 -0.38 0.6849 -179.4554 -0.6931 179.4492 179.613 -0.2447 0.3872 -179.7468 -179.9319 -0.0659 0.1697 -179.7934 -179.5082 0.5287 24.8151 -155.7249 -151.3925 28.0675 0.0961 -179.4261 175.9626 -3.5595 -179.733 0.4455 0.13 -179.6914 -2.385 178.0595 178.1298 -1.4256 -178.441 2.1608 1.0147 -178.3834 -0.1 179.4125 -179.9631 -0.4507 0.0212 -179.9997 179.9834 -0.0374 0.0627 -179.9176 179.8766 -0.1038 -178.7391 0.901 0.8033 -179.5566 -0.0201 -179.9172 179.3788 -0.5183 -0.1409 179.8399 179.8795 -0.1397 0.2274 179.8898 -179.4146 0.2479 -0.6165 179.7226 179.2805 -0.3805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 7381 NPrTT= 37773 LenC2= 6726 LenP2D= 22810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.13D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00674 0.01685 0.01706 0.01728 0.01752 0.01907 0.01923 0.01933 0.01986 0.02015 0.02075 0.02088 0.02094 0.02100 0.02107 0.02115 0.02124 0.02141 0.02155 0.02170 0.02209 0.02271 0.02353 0.03059 0.15279 0.15945 0.15994 0.16000 0.16000 0.16000 0.16002 0.16010 0.16043 0.16251 0.17476 0.21956 0.22008 0.22323 0.22539 0.22711 0.23839 0.24272 0.24421 0.24739 0.25199 0.25696 0.33649 0.34662 0.34700 0.34777 0.34824 0.34846 0.34862 0.34887 0.34931 0.34967 0.35116 0.35894 0.38198 0.38647 0.39709 0.40140 0.41145 0.41672 0.42298 0.44262 0.45006 0.45922 0.46972 0.48146 0.48699 0.50079 0.50162 0.51869 0.56550 RFO step: Lambda=-8.51078426D-07. 1 2 0.00127266 0.00000093 0.00000068 0.00000040 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 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 D64 D65 D66 D67 D68 3.71060 2.55173 2.62145 2.74044 2.70726 2.70568 2.82848 2.72255 2.70652 2.68404 2.69085 2.63351 2.07164 2.06766 2.63997 2.07282 2.63985 2.06788 2.66732 2.66347 2.07085 2.70755 2.07019 2.07015 2.66938 2.06687 2.66904 2.06917 2.06956 2.06684 2.04645 2.08256 2.15417 2.05861 2.13988 2.08412 2.13962 2.06380 2.07976 2.17595 2.06218 2.04503 2.08808 2.08799 2.10707 2.08545 2.08343 2.11390 2.09985 2.08006 2.10327 2.09927 2.05264 2.13127 2.12483 2.03418 2.12301 2.12700 2.06423 2.09148 2.10070 2.09693 2.08555 2.10423 2.09443 2.08453 2.09175 2.09039 2.10100 2.08799 2.09455 2.10062 2.09135 2.08645 2.10537 3.11560 0.01044 -0.00579 3.13669 0.00041 3.14111 3.14104 -0.00145 0.00040 3.13153 -3.14018 -0.00906 0.00093 -3.13988 3.14150 0.00069 0.88979 -2.24407 -2.28704 0.86229 -0.00974 -3.12129 -3.11439 0.05724 -3.14103 -0.00179 0.00142 3.14066 0.08180 -3.11349 -3.06746 0.02043 3.11340 0.00478 -0.02104 -3.12966 0.00392 3.11493 -3.12709 -0.01607 -0.00036 -3.14157 3.14043 -0.00078 -0.00086 3.14001 -3.13999 0.00088 3.08535 -0.04633 -0.00520 -3.13688 0.00632 -3.12759 3.11443 -0.01948 0.00032 -3.14056 3.14153 0.00066 -0.01035 3.13688 3.12126 -0.01469 0.00979 -3.13750 -3.13952 -0.00362 0.00006 -0.00010 -0.00002 -0.00002 0.00007 -0.00002 -0.00015 0.00019 -0.00001 -0.00007 0.00009 0.00000 0.00002 0.00002 0.00008 0.00002 0.00008 0.00001 0.00016 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00015 0.00000 0.00000 0.00008 -0.00004 0.00003 0.00001 0.00020 -0.00008 -0.00011 0.00002 -0.00004 0.00001 0.00011 -0.00004 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00029 -0.00027 -0.00002 0.00012 -0.00003 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00006 -0.00004 -0.00003 -0.00003 0.00007 -0.00009 0.00000 0.00009 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 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 -0.00011 -0.00011 0.00007 -0.00021 0.00012 0.00011 0.00002 0.00028 0.00001 0.00009 0.00005 -0.00005 0.00002 0.00001 0.00000 0.00004 0.00002 0.00000 0.00006 0.00007 0.00002 0.00014 0.00002 0.00003 0.00003 0.00005 0.00006 0.00001 0.00002 0.00011 0.00001 0.00002 -0.00003 0.00041 -0.00011 -0.00028 -0.00001 -0.00008 0.00009 0.00026 -0.00018 -0.00008 0.00003 -0.00005 0.00001 -0.00004 0.00021 -0.00019 -0.00005 -0.00011 0.00015 -0.00006 -0.00002 0.00008 0.00068 -0.00048 -0.00019 0.00022 0.00010 -0.00034 -0.00001 0.00014 -0.00013 0.00000 0.00012 -0.00012 0.00032 -0.00014 -0.00018 -0.00009 -0.00003 0.00012 -0.00017 -0.00001 0.00018 0.00061 -0.00035 0.00040 0.00017 -0.00026 -0.00003 -0.00025 -0.00002 0.00006 -0.00025 0.00005 -0.00026 0.00007 0.00009 0.00008 0.00010 -0.00155 -0.00178 -0.00062 -0.00085 0.00016 0.00068 -0.00083 -0.00031 0.00015 0.00022 -0.00007 -0.00001 -0.00104 -0.00080 -0.00081 -0.00057 0.00054 0.00113 0.00032 0.00091 -0.00001 -0.00052 0.00030 -0.00022 -0.00003 0.00006 -0.00006 0.00004 0.00011 0.00012 0.00004 0.00005 0.00058 0.00080 0.00032 0.00054 0.00018 0.00047 -0.00041 -0.00012 -0.00006 -0.00007 -0.00015 -0.00016 0.00020 0.00023 -0.00002 0.00000 -0.00044 -0.00047 -0.00074 -0.00077 0.00022 -0.00018 0.00000 -0.00001 0.00008 -0.00010 -0.00032 0.00028 -0.00003 -0.00030 0.00012 0.00001 0.00004 0.00000 0.00009 0.00000 0.00008 0.00000 0.00026 -0.00011 0.00005 -0.00006 0.00001 0.00000 -0.00010 0.00002 0.00022 -0.00001 -0.00004 0.00015 -0.00011 0.00007 0.00004 0.00040 -0.00017 -0.00026 0.00005 -0.00005 0.00000 0.00004 0.00013 -0.00017 0.00004 -0.00002 -0.00002 0.00003 0.00012 -0.00014 -0.00007 0.00004 0.00003 -0.00003 -0.00006 0.00009 0.00031 -0.00039 0.00004 0.00023 -0.00011 -0.00011 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00014 -0.00011 -0.00002 -0.00005 -0.00021 0.00026 -0.00018 -0.00010 0.00028 -0.00057 0.00032 -0.00114 0.00080 0.00129 -0.00068 0.00090 -0.00107 -0.00061 -0.00013 -0.00020 0.00028 0.00036 0.00026 -0.00006 -0.00016 0.00151 0.00090 0.00066 0.00004 0.00032 -0.00019 0.00121 0.00070 -0.00075 -0.00124 0.00113 0.00064 0.00049 -0.00057 0.00110 0.00004 0.00034 0.00012 -0.00022 -0.00045 -0.00015 0.00038 -0.00063 -0.00010 0.00030 -0.00011 0.00041 0.00000 -0.00048 -0.00050 0.00003 0.00001 -0.00075 -0.00088 0.00024 0.00010 0.00013 -0.00022 0.00035 0.00001 -0.00025 -0.00023 0.00016 0.00018 -0.00034 0.00012 -0.00020 0.00025 0.00016 -0.00030 0.00050 0.00004 0.00011 -0.00030 0.00007 -0.00022 0.00019 0.00001 -0.00029 0.00056 -0.00002 -0.00021 0.00017 -0.00004 0.00005 0.00002 0.00008 0.00003 0.00011 0.00001 0.00032 -0.00004 0.00007 0.00008 0.00003 0.00003 -0.00006 0.00007 0.00027 0.00000 -0.00002 0.00027 -0.00010 0.00010 0.00000 0.00081 -0.00028 -0.00053 0.00004 -0.00013 0.00009 0.00031 -0.00005 -0.00025 0.00008 -0.00006 -0.00001 0.00000 0.00033 -0.00033 -0.00011 -0.00007 0.00018 -0.00010 -0.00008 0.00017 0.00098 -0.00086 -0.00016 0.00045 -0.00001 -0.00045 0.00002 0.00015 -0.00017 0.00000 0.00015 -0.00015 0.00046 -0.00025 -0.00021 -0.00015 -0.00023 0.00038 -0.00035 -0.00011 0.00046 0.00004 -0.00003 -0.00074 0.00097 0.00103 -0.00070 0.00065 -0.00109 -0.00055 -0.00038 -0.00015 0.00002 0.00043 0.00035 0.00002 -0.00006 -0.00003 -0.00088 0.00004 -0.00081 0.00049 0.00049 0.00039 0.00039 -0.00060 -0.00102 0.00106 0.00063 -0.00055 -0.00137 0.00029 -0.00053 0.00088 0.00125 0.00009 0.00047 -0.00016 -0.00015 -0.00033 -0.00032 0.00027 -0.00005 0.00035 0.00004 -0.00037 -0.00038 0.00007 0.00006 -0.00017 -0.00008 0.00055 0.00064 0.00030 0.00026 -0.00006 -0.00011 -0.00031 -0.00030 0.00001 0.00002 -0.00014 0.00034 -0.00023 0.00025 -0.00028 -0.00077 -0.00024 -0.00073 3.71071 2.55143 2.62152 2.74022 2.70745 2.70569 2.82818 2.72311 2.70650 2.68383 2.69102 2.63347 2.07170 2.06767 2.64005 2.07285 2.63996 2.06788 2.66764 2.66344 2.07092 2.70763 2.07022 2.07018 2.66932 2.06694 2.66931 2.06917 2.06954 2.06710 2.04635 2.08266 2.15417 2.05943 2.13960 2.08359 2.13967 2.06367 2.07985 2.17626 2.06213 2.04478 2.08816 2.08792 2.10706 2.08545 2.08377 2.11357 2.09974 2.08000 2.10345 2.09917 2.05256 2.13145 2.12581 2.03332 2.12286 2.12745 2.06422 2.09103 2.10073 2.09708 2.08538 2.10423 2.09458 2.08438 2.09221 2.09014 2.10079 2.08784 2.09432 2.10100 2.09100 2.08634 2.10583 3.11564 0.01041 -0.00653 3.13767 0.00144 3.14041 -3.14150 -0.00253 -0.00015 3.13115 -3.14033 -0.00904 0.00136 -3.13953 3.14152 0.00063 0.88975 -2.24495 -2.28700 0.86148 -0.00926 -3.12081 -3.11401 0.05763 3.14156 -0.00281 0.00248 3.14130 0.08124 -3.11486 -3.06717 0.01990 3.11428 0.00604 -0.02095 -3.12919 0.00376 3.11479 -3.12741 -0.01639 -0.00009 3.14156 3.14079 -0.00074 -0.00123 3.13963 -3.13992 0.00094 3.08518 -0.04641 -0.00465 -3.13624 0.00662 -3.12733 3.11437 -0.01959 0.00001 -3.14085 3.14154 0.00067 -0.01049 3.13722 3.12104 -0.01444 0.00951 -3.13827 -3.13976 -0.00435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000058 0.005317 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.631674e-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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 11 4 5 5 7 9 6 8 10 11 12 8 18 19 13 20 14 21 15 16 22 14 23 24 17 25 17 26 27 1.9636 1.3503 1.3872 1.4502 1.4326 1.4318 1.4968 1.4407 1.4322 1.4203 1.4239 1.3936 1.0963 1.0942 1.397 1.0969 1.397 1.0943 1.4115 1.4094 1.0958 1.4328 1.0955 1.0955 1.4126 1.0937 1.4124 1.095 1.0952 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 4 5 5 7 2 2 6 2 2 3 4 4 11 3 3 8 4 4 7 3 3 13 5 5 14 1 1 6 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 9 9 6 8 8 3 10 10 11 12 12 8 18 18 7 19 19 13 20 20 14 21 21 6 15 15 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 118.421 117.253 119.3221 123.4249 117.9498 122.6063 119.4114 122.5915 118.2471 119.1615 124.6729 118.1543 117.1714 119.6382 119.6328 120.7263 119.4876 119.3719 121.1176 120.3124 119.1789 120.5086 120.279 117.6078 122.113 121.7436 116.55 121.6396 121.8683 118.2716 119.8332 120.3614 120.1452 119.4934 120.5635 120.0019 119.4345 119.8486 119.7705 120.3785 119.6329 120.0091 120.3565 119.8258 119.5449 120.6286 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0003|-DE/DX = -0.0003|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001 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 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 3 3 18 18 3 3 20 20 5 5 21 21 1 1 6 6 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 6 8 3 10 2 10 2 10 8 18 8 18 13 20 13 20 11 12 11 12 7 19 7 19 14 21 14 21 1 15 1 15 16 22 16 22 4 19 4 19 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 178.5109 0.5984 -0.3316 179.7192 0.0237 179.9724 -180.0316 -0.0829 0.023 179.4233 -179.9193 -0.519 0.0533 -179.9016 179.9944 0.0395 50.981 -128.5758 -131.0377 49.4056 -0.5583 -178.837 -178.4415 3.2798 180.0323 -0.1024 0.0813 179.9467 4.6867 -178.3899 -175.7526 1.1708 178.3847 0.2742 -1.2055 -179.3161 0.2248 178.4726 -179.1688 -0.921 -0.0207 180.0012 179.9336 -0.0445 -0.0493 179.9094 -179.9084 0.0503 176.7773 -2.6546 -0.298 -179.73 0.362 -179.1976 178.4437 -1.1159 0.0183 -179.9406 179.9966 0.0376 -0.5932 179.7297 178.8353 -0.8418 0.5609 -179.7656 -179.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.0711999999998 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394188 0.000000 4.638631 2.464216 0.000000 3.015880 1.344520 2.776399 0.000000 3.427949 1.392031 1.424681 2.344031 0.000000 2.855100 2.375357 4.253344 1.480045 3.665522 0.000000 4.993586 2.835693 1.428578 2.416235 2.445958 3.786317 0.000000 4.343496 2.445649 2.424491 1.433807 2.782654 2.550699 1.372256 0.000000 5.784293 3.750351 1.429603 4.204297 2.459290 5.679416 2.511632 3.750130 0.000000 3.756982 2.427203 2.472844 3.647976 1.435431 4.799453 3.763954 4.218061 2.828305 0.000000 1.914340 2.746835 5.016642 2.475234 4.110943 1.408464 4.844062 3.755182 6.383406 4.935950 0.000000 4.168415 3.653923 5.202699 2.535873 4.850995 1.401113 4.427188 3.067956 6.621293 6.068672 2.417993 0.000000 5.952803 4.203331 2.429238 4.996763 2.811776 6.417405 3.752438 4.853265 1.371875 2.433009 6.897770 7.502607 0.000000 5.065618 3.678493 2.819939 4.769666 2.426277 6.042460 4.247499 5.042359 2.433146 1.370243 6.268315 7.261393 1.428441 0.000000 2.884123 4.127103 6.396615 3.773097 5.497102 2.446059 6.133411 4.947816 7.771821 6.259727 1.392127 2.815184 8.282554 7.607232 0.000000 4.690755 4.774535 6.542154 3.804596 6.068857 2.423882 5.806140 4.441405 7.968785 7.187046 2.777093 1.398774 8.794296 8.445935 2.428260 0.000000 4.185095 4.964138 7.049256 4.284896 6.338175 2.806609 6.531838 5.216481 8.470162 7.270090 2.403351 2.427901 9.136818 8.597762 1.400642 1.398287 0.000000 6.050302 3.925669 2.177060 3.419722 3.433199 4.692014 1.090027 2.148484 2.746608 4.644094 5.823842 5.135271 4.109809 4.895345 7.063380 6.504081 7.347383 0.000000 5.045668 3.408618 3.424137 2.185548 3.868511 2.776535 2.150671 1.086978 4.655783 5.303737 4.097362 2.790134 5.843000 6.114355 5.086417 4.096805 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.21590 0.78323 1.21018 1.33698 1.09576 0.37205 0.54196 0.30177 0.02542 0.02392 0.01721 1.15982 0.83007 0.88863 0.78381 0.95775 0.93040 1.03055 0.04011 0.31289 0.22701 1.17432 0.81387 0.75908 0.39204 0.92759 0.81400 0.88524 -0.16334 0.09030 -0.11354 1.17435 0.81384 0.76359 0.39385 0.91151 0.81044 0.86452 -0.08617 0.12142 0.06614 1.17435 0.81381 0.76268 0.40598 0.86502 0.82479 0.89960 0.14011 0.14813 0.04107 1.17429 0.81378 0.75469 0.41490 0.92051 0.79600 0.91484 -0.05078 0.20151 -0.40036 1.17437 0.81396 0.75476 0.53733 0.93787 0.79871 0.88732 0.05046 0.21573 0.15391 1.17433 0.81400 0.75262 0.51635 0.94251 0.80594 0.89000 0.05582 0.18897 0.16799 1.17435 0.81401 0.75396 0.53555 0.91591 0.81402 0.90145 0.07675 0.22678 0.18460 1.17436 0.81395 0.75668 0.53541 0.93362 0.80456 0.88726 0.01395 0.21617 0.18293 1.17445 0.81377 0.74009 0.74099 0.89251 0.81513 0.85240 0.09612 0.27194 -0.00578 1.17434 0.81400 0.75243 0.53988 0.92549 0.76790 0.93808 0.05616 0.23793 0.17636 1.17438 0.81411 0.75462 0.53045 0.94645 0.79890 0.87638 0.15870 0.16593 0.03071 1.17439 0.81410 0.75635 0.53025 0.93704 0.79840 0.88499 0.01964 0.18607 0.12789 1.17436 0.81402 0.75611 0.51517 0.90664 0.76902 0.95442 -0.01599 0.21739 0.13575 1.17437 0.81411 0.75406 0.51525 0.92753 0.76356 0.93362 0.05743 0.23914 0.06555 1.17439 0.81412 0.75730 0.51513 0.94265 0.75832 0.91680 0.15475 0.23868 -0.03819 0.51785 0.23670 0.51844 0.24141 0.51886 0.24257 0.51396 0.22497 0.51904 0.23979 0.51879 0.24736 0.51815 0.24547 0.51343 0.23300 0.51833 0.24846 0.51750 0.24392 0.5756 -0.8721 2.5796 2.7833 -84.1122 -111.2768 -100.4644 -2.3629 -4.0604 -5.1971 14.5056 -12.6590 -1.8466 -2.3629 -4.0604 -5.1971 12.4695 -40.8535 82.7823 13.9812 -6.6593 17.2889 11.5580 -14.7509 23.7624 -13.0444 -4283.8888 -315.1179 -1288.2515 63.0503 -17.6114 160.6502 154.4260 -30.6556 118.0759 -952.1992 -966.1562 -264.7644 -8.6894 13.4663 48.5282 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 0 274.0711999999998 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268215 0.000000 5.289289 2.488890 0.000000 3.335972 1.350315 2.811241 0.000000 4.327316 1.387214 1.450178 2.351760 0.000000 2.967749 2.440951 4.307682 1.496767 3.717137 0.000000 5.321023 2.855346 1.432620 2.448333 2.461326 3.810928 0.000000 4.470753 2.448597 2.443177 1.440711 2.786938 2.536511 1.393593 0.000000 6.498216 3.774141 1.431784 4.240746 2.487301 5.736979 2.522338 3.776352 0.000000 4.905982 2.419969 2.485641 3.651100 1.432229 4.859557 3.772920 4.219153 2.849236 0.000000 1.963565 3.108497 5.261148 2.583887 4.450080 1.420333 4.933605 3.733417 6.653009 5.367040 0.000000 4.271397 3.565830 5.119954 2.505834 4.732174 1.423936 4.389543 3.061530 6.525091 5.923257 2.427359 0.000000 6.866811 4.234244 2.453716 5.043836 2.847653 6.499267 3.785468 4.895647 1.397011 2.457604 7.262839 7.396981 0.000000 6.164820 3.701166 2.843852 4.804684 2.453641 6.127525 4.275063 5.072691 2.455179 1.396950 6.704948 7.136340 1.432772 0.000000 2.885398 4.450778 6.625846 3.871733 5.818393 2.472438 6.205690 4.918072 8.031767 6.692552 1.411486 2.811874 8.649273 8.054279 0.000000 4.777565 4.783621 6.512899 3.820222 6.037888 2.476565 5.779196 4.426317 7.924499 7.148697 2.817588 1.409449 8.761969 8.418319 2.444345 0.000000 4.223382 5.140773 7.161988 4.354519 6.495630 2.859659 6.562600 5.199711 8.590971 7.479823 2.443840 2.439257 9.319039 8.822713 1.412575 1.412395 0.000000 6.273260 3.951574 2.192548 3.451829 3.462614 4.702967 1.096266 2.169117 2.773947 4.670030 5.853381 5.108679 4.161628 4.940051 7.068667 6.460691 7.330812 0.000000 4.919400 3.418904 3.446080 2.195260 3.879750 2.735676 2.171477 1.094157 4.686137 5.311738 3.925838 2.870405 5.891761 6.151427 4.902215 4.100512 4.975845 2.519224 0.000000 7.316201 4.668279 2.187357 4.908215 3.478871 6.387719 2.765965 4.148825 1.096887 3.946122 7.383847 7.054778 2.170407 3.453997 8.740962 8.461931 9.218542 2.565169 4.884998 0.000000 4.600339 2.608102 3.464252 3.954488 2.168246 4.905421 4.627872 4.821711 3.943200 1.094274 5.183425 6.014095 3.463671 2.184979 6.414393 7.106504 7.277517 5.602224 5.885912 5.040049 0.000000 5.135441 3.763321 4.853646 2.672857 4.704016 2.169485 4.007010 2.810336 6.184794 5.954224 3.418089 1.095848 7.145420 7.044838 3.907570 2.173518 3.432531 4.594927 2.534066 6.606071 6.193036 0.000000 7.897806 5.329360 3.448910 6.120488 3.943027 7.585039 4.682456 5.883047 2.165383 3.441743 8.351615 8.458000 1.095496 2.190535 9.741167 9.832008 10.410399 4.880605 6.835322 2.504017 4.363390 8.160790 0.000000 6.807897 4.581755 3.939223 5.773836 3.448005 7.022347 5.370536 6.140546 3.439624 2.163782 7.489991 8.056546 2.189878 1.095476 8.802389 9.291520 9.623275 6.019711 7.225359 4.349666 2.526521 8.006601 2.510459 0.000000 2.945593 5.176670 7.413295 4.753852 6.520596 3.456527 7.082542 5.842890 8.785998 7.265063 2.172934 3.905511 9.316059 8.630728 1.093742 3.438416 2.180431 7.961959 5.861560 9.533824 6.878918 5.001238 10.398077 9.304527 0.000000 5.872252 5.678404 7.233849 4.680199 6.864885 3.463009 6.411981 5.099834 8.611545 7.997402 3.912509 2.174668 9.500345 9.225076 3.439502 1.094955 2.181040 6.987821 4.646166 9.076845 7.993022 2.502306 10.547929 10.111268 4.348372 0.000000 5.055338 6.210377 8.256356 5.449565 7.573890 3.954760 7.639790 6.268388 9.685044 8.520658 3.433505 3.436878 10.403360 9.876390 2.172653 2.184112 1.095164 8.381127 5.980256 10.308246 8.263006 4.344455 11.495690 10.650577 2.505778 2.523720 0.000000 0.6771391 0.2307870 0.1870782 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 187 187 187 187 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37773 LenC2= 6700 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.79D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -644.620121059185 -644.689982950925 -0.069861891740 -644.797780426306 -0.107797475380 -644.540118957487 0.257661468819 -644.800354665930 -0.260235708443 -644.830573721392 -0.030219055461 -644.830644879557 -0.000071158165 -644.830676552409 -0.000031672851 -644.830678163985 -0.000001611576 -644.830678398499 -0.000000234514 -644.830678444593 -0.000000046094 -644.830678447145 -0.000000002552 -644.830678447255 -0.000000000110 -644.830678447302 -0.000000000047 -644.830678447 14 6.334735096738e+02 -3.539951007015e+03 1.238105658783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.26462296e-01 -3.43125558e-01 1.01491228e+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 7 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 -0.029825730 -0.006162361 -0.065022624 0.037291857 0.008502092 0.042707097 0.007670702 -0.006371614 0.005339245 -0.004370596 -0.001414631 0.006301561 -0.009891258 0.007428577 -0.010011356 0.014318738 -0.000235491 -0.000537075 0.014024564 -0.002725660 0.003396543 -0.013738972 0.003088447 -0.001696133 -0.010547335 -0.006533597 0.013101223 -0.021703865 0.002462489 0.002103198 0.005324711 0.002307320 0.003304297 -0.002441845 -0.002227407 0.006346917 0.012053243 0.005874406 -0.012254751 0.019535919 -0.001484509 -0.002044094 -0.005102073 0.001089410 -0.009539550 -0.005288270 -0.000124712 0.011357067 -0.009837546 0.000876969 -0.002436825 0.001469585 -0.002141229 0.003278358 -0.002326666 -0.002444416 0.003488135 0.002836727 -0.002637182 0.003876715 -0.001033681 0.001326600 -0.001261674 0.001438276 0.000106402 0.003478711 0.004411131 -0.001040250 0.000869460 0.001556907 0.001726380 -0.003411444 0.000455844 0.000000408 -0.002749947 -0.002660499 0.000269340 0.003023212 -0.003619867 0.000484219 -0.001006268 0.065022624 0.012004415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.869579939254 -644.869627274564 -0.000047335309 -644.869623847700 0.000003426864 -644.869627934835 -0.000004087135 -644.869627983869 -0.000000049034 -644.869628002052 -0.000000018183 -644.869628003531 -0.000000001480 -644.869628003579 -0.000000000048 -644.869628003607 -0.000000000028 -644.869628004 9 6.326949612407e+02 -3.499377479908e+03 1.218230420902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00720 0.09731 -0.02047 0.02855 -0.01488 -0.00276 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.21413 0.78781 1.30757 1.30884 1.04284 0.46853 0.51278 0.27878 0.02675 0.02345 0.01745 1.15977 0.83022 0.88824 0.77098 0.94971 0.95296 1.01505 -0.07977 0.26562 0.24685 1.17435 0.81389 0.75828 0.40694 0.92573 0.82784 0.85831 -0.17177 0.03397 -0.06157 1.17438 0.81388 0.76499 0.43312 0.90343 0.81990 0.84695 -0.09473 0.15904 0.16847 1.17438 0.81382 0.76497 0.41402 0.87138 0.83768 0.87162 0.09366 0.15040 0.10579 1.17435 0.81381 0.75434 0.44198 0.90643 0.79690 0.89947 -0.07470 0.17077 -0.33601 1.17440 0.81400 0.75602 0.54601 0.93166 0.81700 0.85704 0.04273 0.19892 0.17591 1.17437 0.81403 0.75308 0.52996 0.93663 0.82656 0.85614 0.06432 0.18060 0.17840 1.17438 0.81404 0.75290 0.55234 0.91134 0.83221 0.87057 0.06257 0.21951 0.20252 1.17440 0.81399 0.75725 0.54830 0.92478 0.82115 0.86110 0.00233 0.21360 0.19946 1.17453 0.81381 0.74007 0.77027 0.90220 0.80982 0.80504 0.12156 0.24580 0.00300 1.17440 0.81400 0.75397 0.55327 0.91885 0.77110 0.91800 0.07226 0.22413 0.17549 1.17442 0.81413 0.75510 0.53957 0.94298 0.81238 0.84691 0.15339 0.13529 0.07301 1.17442 0.81414 0.75644 0.53836 0.92953 0.81629 0.85557 0.03411 0.16783 0.13628 1.17440 0.81405 0.75668 0.51809 0.89624 0.77679 0.93929 0.00611 0.20423 0.11864 1.17440 0.81415 0.75428 0.52364 0.91183 0.77105 0.92630 0.03323 0.23637 0.09392 1.17442 0.81415 0.75730 0.52857 0.93437 0.76457 0.90253 0.15412 0.22508 -0.02671 0.51474 0.24225 0.51423 0.23421 0.51504 0.25044 0.51143 0.22274 0.51530 0.23335 0.51561 0.25371 0.51523 0.25157 0.51240 0.23783 0.51518 0.25184 0.51477 0.24875 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 N 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 0.011057 0.000380 0.434011 0.010566 -0.097722 0.452669 -0.313695 -0.314092 -0.392369 -0.316367 -0.386105 -0.375460 -0.247184 -0.222964 -0.204511 -0.239175 -0.228397 0.243009 0.251554 0.234519 0.265832 0.251350 0.230673 0.233198 0.249769 0.232981 0.236474 0.00000 1.96581910e-01 -2.40604133e-01 1.11850088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4997 -0.6116 2.8429 2.9506 -82.8154 -109.5714 -101.9312 -3.4848 -3.1405 -4.5461 15.2906 -11.4654 -3.8252 -3.4848 -3.1405 -4.5461 39.5027 -2.0010 93.1231 24.6973 18.6891 25.1463 14.4378 -0.9373 32.5746 -20.2513 -4563.5897 -436.2566 -1313.5940 -24.4550 -123.7600 84.9975 17.4893 -141.5055 24.0832 -1006.9344 -1055.5978 -275.1048 -39.7001 -44.4226 12.7821 0 -644.869628 9.855E-9 9.426E-5 11.3681872,-8.524262,-2.8439252,-2.5908843,-2.3348541,-3.3799284 C01 [X(C15H10Br1N1)] 0.1965819 -0.2406041 1.1185009 @ -0.000112326 -0.000046900 -0.000114906 0.000068268 -0.000073314 0.000172646 0.000108690 0.000089340 -0.000035843 -0.000224807 0.000277061 -0.000348597 -0.000020444 -0.000113347 -0.000057789 0.000170895 -0.000045672 -0.000021690 -0.000077081 -0.000019625 0.000021594 0.000005206 -0.000053051 0.000115050 -0.000056150 -0.000044588 0.000054987 -0.000074732 0.000057260 0.000016704 0.000344870 0.000026809 0.000189386 -0.000135281 -0.000051486 -0.000075099 0.000022803 0.000016968 -0.000039862 0.000059954 -0.000006485 0.000005286 -0.000099559 0.000013814 0.000055029 0.000080614 0.000010631 0.000160471 -0.000146195 0.000032889 -0.000148443 0.000001729 -0.000007848 0.000026346 0.000029397 -0.000052979 0.000025694 -0.000003718 -0.000008725 0.000020396 -0.000018610 -0.000009635 -0.000001681 -0.000001763 0.000034011 0.000038129 0.000017423 0.000004724 -0.000005989 0.000019589 -0.000007069 -0.000003649 -0.000001119 -0.000006499 -0.000029123 0.000041359 0.000009172 0.000024460 0.000000985 -0.000025456 -0.000043506 274.0711999999998 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224422 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.0711999999998 0 1 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25166.inp" -scrdir="/scratch/" chk=000224422-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 000224422 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 14 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 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 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| 0.000355 0.000105 0.038064 0.011421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.214131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.5824928928 191 443 191 57 57 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 0 274.0711999999998 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268215 0.000000 5.289288 2.488890 0.000000 3.335972 1.350316 2.811241 0.000000 4.327315 1.387214 1.450178 2.351761 0.000000 2.967749 2.440950 4.307682 1.496766 3.717136 0.000000 5.321023 2.855346 1.432620 2.448334 2.461327 3.810928 0.000000 4.470753 2.448597 2.443176 1.440711 2.786937 2.536511 1.393593 0.000000 6.498215 3.774141 1.431784 4.240746 2.487302 5.736979 2.522337 3.776351 0.000000 4.905981 2.419970 2.485642 3.651101 1.432229 4.859557 3.772921 4.219153 2.849237 0.000000 1.963565 3.108497 5.261147 2.583887 4.450080 1.420332 4.933605 3.733417 6.653009 5.367040 0.000000 4.271396 3.565830 5.119954 2.505834 4.732175 1.423936 4.389544 3.061530 6.525091 5.923258 2.427358 0.000000 6.866810 4.234244 2.453716 5.043836 2.847653 6.499266 3.785468 4.895646 1.397011 2.457603 7.262838 7.396980 0.000000 6.164820 3.701165 2.843852 4.804684 2.453641 6.127525 4.275062 5.072689 2.455179 1.396950 6.704948 7.136340 1.432772 0.000000 2.885398 4.450778 6.625846 3.871733 5.818393 2.472438 6.205691 4.918072 8.031768 6.692552 1.411486 2.811874 8.649273 8.054279 0.000000 4.777564 4.783621 6.512899 3.820222 6.037888 2.476565 5.779196 4.426317 7.924499 7.148697 2.817588 1.409449 8.761968 8.418319 2.444345 0.000000 4.223381 5.140773 7.161988 4.354519 6.495630 2.859659 6.562600 5.199710 8.590971 7.479823 2.443840 2.439256 9.319038 8.822712 1.412575 1.412395 0.000000 6.273259 3.951574 2.192548 3.451829 3.462614 4.702967 1.096266 2.169117 2.773947 4.670030 5.853381 5.108679 4.161627 4.940051 7.068667 6.460690 7.330812 0.000000 4.919400 3.418904 3.446080 2.195260 3.879750 2.735677 2.171477 1.094157 4.686136 5.311739 3.925838 2.870406 5.891761 6.151426 4.902216 4.100512 4.975845 2.519223 0.000000 7.316201 4.668279 2.187357 4.908215 3.478871 6.387719 2.765964 4.148824 1.096887 3.946122 7.383847 7.054778 2.170407 3.453997 8.740961 8.461931 9.218541 2.565169 4.884997 0.000000 4.600338 2.608102 3.464252 3.954489 2.168246 4.905420 4.627872 4.821710 3.943201 1.094273 5.183425 6.014095 3.463671 2.184979 6.414393 7.106504 7.277516 5.602224 5.885911 5.040049 0.000000 5.135441 3.763321 4.853646 2.672856 4.704016 2.169486 4.007010 2.810336 6.184794 5.954225 3.418089 1.095849 7.145419 7.044838 3.907571 2.173518 3.432531 4.594926 2.534066 6.606070 6.193036 0.000000 7.897805 5.329360 3.448910 6.120488 3.943027 7.585039 4.682456 5.883046 2.165383 3.441743 8.351615 8.458000 1.095497 2.190535 9.741167 9.832008 10.410398 4.880605 6.835321 2.504017 4.363389 8.160790 0.000000 6.807896 4.581755 3.939223 5.773836 3.448005 7.022346 5.370536 6.140545 3.439624 2.163781 7.489991 8.056546 2.189878 1.095476 8.802389 9.291520 9.623274 6.019711 7.225358 4.349666 2.526521 8.006601 2.510459 0.000000 2.945593 5.176670 7.413295 4.753852 6.520596 3.456527 7.082542 5.842890 8.785998 7.265064 2.172934 3.905511 9.316059 8.630728 1.093742 3.438416 2.180431 7.961959 5.861560 9.533823 6.878918 5.001239 10.398077 9.304527 0.000000 5.872252 5.678404 7.233849 4.680200 6.864886 3.463010 6.411982 5.099834 8.611546 7.997403 3.912509 2.174669 9.500345 9.225076 3.439502 1.094956 2.181040 6.987822 4.646167 9.076845 7.993022 2.502307 10.547929 10.111268 4.348372 0.000000 5.055338 6.210377 8.256356 5.449565 7.573891 3.954761 7.639791 6.268388 9.685044 8.520659 3.433505 3.436878 10.403360 9.876390 2.172653 2.184112 1.095165 8.381127 5.980257 10.308246 8.263006 4.344456 11.495690 10.650577 2.505778 2.523720 0.000000 C15H10BrN 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 0 274.0711999999998 AuxInfo=1/0/N:13,16,17,14,9,12,15,10,7,8,3,6,11,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s4s7;s3;s5;s1s6;s6;s9;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6771392 0.2307870 0.1870782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37773 LenC2= 6700 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.79D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -644.676258967432 -644.737549488305 -0.061290520873 -644.838891501764 -0.101342013459 -644.598667853004 0.240223648760 -644.841998984144 -0.243331131140 -644.869487393428 -0.027488409284 -644.869607532971 -0.000120139543 -644.869626640526 -0.000019107555 -644.869628752913 -0.000002112387 -644.869629163866 -0.000000410953 -644.869629254187 -0.000000090321 -644.869629256196 -0.000000002009 -644.869629256562 -0.000000000366 -644.869629256631 -0.000000000069 -644.869629256623 0.000000000008 -644.869629257 15 6.326950462185e+02 -3.499377544968e+03 1.218230376600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 402653184 MDV= 234408918 LenX= 234408918 LenY= 234371996 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= 18336 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660714. 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= 18336 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. 81 vectors produced by pass 0 Test12= 9.09D-15 1.19D-09 XBig12= 7.12D+02 1.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.09D-15 1.19D-09 XBig12= 1.19D+02 1.95D+00. 81 vectors produced by pass 2 Test12= 9.09D-15 1.19D-09 XBig12= 6.62D-01 9.33D-02. 81 vectors produced by pass 3 Test12= 9.09D-15 1.19D-09 XBig12= 3.81D-04 1.50D-03. 66 vectors produced by pass 4 Test12= 9.09D-15 1.19D-09 XBig12= 1.04D-07 2.29D-05. 11 vectors produced by pass 5 Test12= 9.09D-15 1.19D-09 XBig12= 1.23D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.19D-09 XBig12= 2.60D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.162 31.756 181.003 7.223 -16.467 102.200 534.639 72.157 385.154 16.738 -60.090 192.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.700S Sat Dec 2 11:31:56 2017 -13.99946 -9.96448 -9.95537 -9.94580 -9.93377 -9.92906 -9.92840 -9.92124 -9.92115 -9.92064 -9.92057 -9.91783 -9.91778 -9.91746 -9.91632 -9.90981 -0.87275 -0.80207 -0.77778 -0.74428 -0.73938 -0.71353 -0.67757 -0.67595 -0.66648 -0.59642 -0.58113 -0.55440 -0.54828 -0.53913 -0.48580 -0.47476 -0.46726 -0.44381 -0.42385 -0.41198 -0.40952 -0.39513 -0.38832 -0.38049 -0.37482 -0.37045 -0.36590 -0.34459 -0.32901 -0.31998 -0.31827 -0.31156 -0.30675 -0.28083 -0.27416 -0.24847 -0.24547 -0.22803 -0.21774 -0.21066 -0.20192 -0.09193 -0.06458 -0.05056 -0.04199 -0.03599 -0.02281 0.03401 0.05158 0.05774 0.06293 0.08484 0.09820 0.10353 0.10978 0.11854 0.12293 0.12874 0.13028 0.13594 0.14724 0.15439 0.16783 0.17219 0.18959 0.19807 0.21234 0.21498 0.22153 0.22781 0.23959 0.24206 0.25065 0.26094 0.26751 0.27949 0.28648 0.29197 0.30729 0.31550 0.32179 0.33153 0.33639 0.34126 0.34521 0.34593 0.35353 0.35515 0.35876 0.36334 0.37042 0.37359 0.37693 0.38889 0.39115 0.39452 0.39723 0.40498 0.41235 0.41744 0.41819 0.42763 0.43341 0.44446 0.45237 0.46140 0.46436 0.46997 0.47746 0.49088 0.50119 0.51510 0.53380 0.54064 0.56234 0.57597 0.58694 0.60615 0.61259 0.61971 0.62375 0.63078 0.65013 0.67841 0.69565 0.70948 0.72678 0.73111 0.75005 0.75944 0.78810 0.83221 0.85903 0.89686 0.91959 0.92555 0.92776 0.95700 0.97583 0.98048 0.99047 1.01306 1.03300 1.07498 1.10088 1.11644 1.12505 1.15336 1.17842 1.19375 1.20643 1.22983 1.27990 1.29818 1.40611 1.45524 1.46388 1.49010 7.95466 22.25415 22.37850 22.48047 22.52365 22.55558 22.56292 22.56868 22.61963 22.65334 22.65865 22.67862 22.68650 22.73993 22.76718 22.77249 31.56679 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 N 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 0.011040 0.000384 0.434073 0.010599 -0.097839 0.452709 -0.313767 -0.313982 -0.392358 -0.316414 -0.386168 -0.375486 -0.247188 -0.222915 -0.204495 -0.239171 -0.228391 0.243030 0.251528 0.234525 0.265849 0.251367 0.230677 0.233178 0.249782 0.232968 0.236467 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 Br N C C C C C C C C C C C C C C C 0.011040 0.000384 0.434073 0.010599 -0.097839 0.452709 -0.070737 -0.062454 -0.157833 -0.050565 -0.386168 -0.124119 -0.016511 0.010263 0.045287 -0.006203 0.008076 0.00000 -3.32712003e-01 1.07790813e+00 -2.73626568e-01 2.88162034e+02 3.17557060e+01 1.81002528e+02 7.22251076e+00 -1.64668644e+01 1.02199720e+02 -7.7004 -0.0008 -0.0006 -0.0003 4.1302 5.0814 31.2338 45.8083 69.9831 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 31.1374 45.7923 69.9755 125.4526 147.3513 177.0399 212.1057 240.3361 287.3392 329.4168 367.0793 397.7996 425.7220 460.4068 479.9665 516.5542 531.5349 554.4297 563.3849 616.1970 639.4290 687.5237 704.0137 731.7277 753.0372 757.9061 772.2073 802.6811 841.5562 853.5381 872.2953 887.0777 922.9892 951.2416 965.0739 982.7890 986.7302 997.8815 1001.8147 1015.5602 1029.9730 1070.9424 1113.0841 1125.5987 1150.6380 1166.5949 1174.3740 1234.2780 1248.0129 1259.4217 1277.3667 1295.8641 1354.6032 1362.1140 1403.9905 1411.8607 1419.6426 1449.2578 1470.9782 1502.1370 1545.4571 1566.7622 1593.0240 1598.4268 1625.1528 3120.8198 3129.1208 3131.4048 3137.7638 3143.0543 3155.9620 3159.7055 3161.2982 3171.4445 3174.5729 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