Gaussian 09 GINC-KIMIK2030 CBGUSER 000222012 EM64L-G09RevD.01 1-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 306.06999999999977 0 1 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20033.inp" -scrdir="/scratch/" chk=000222012.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 000222012 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 79 16 16 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 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 18 6 13 7 7 8 21 6 7 9 10 14 15 11 20 12 22 12 23 24 19 25 26 16 27 17 28 18 29 18 30 31 32 33 1.9102 1.3707 1.4687 1.22 1.4113 1.4259 1.0315 1.4127 1.4915 1.4077 1.4047 1.4082 1.414 1.394 1.0974 1.3948 1.0847 1.3998 1.0882 1.0916 1.514 1.1039 1.1031 1.3939 1.0976 1.3941 1.0871 1.3976 1.0921 1.397 1.0912 1.1016 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 7 7 8 6 6 7 2 2 5 3 3 4 4 4 14 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 19 19 25 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 13 13 13 31 31 32 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 8 21 21 7 9 9 5 10 10 4 5 5 14 15 15 11 20 20 12 22 22 12 23 23 11 24 24 19 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 31 32 33 32 33 33 119.5357 125.9294 118.4001 115.5564 126.3663 117.6907 115.9061 114.6344 123.7096 121.6558 121.6799 121.6801 116.5957 122.9337 117.0585 120.0068 121.2344 118.4186 120.3458 118.925 121.3312 119.7437 119.8506 120.0006 120.1478 120.6387 119.5493 119.812 102.7453 107.8968 108.3036 112.9909 113.2411 111.0937 119.782 120.2632 119.9548 119.8561 120.6599 119.4838 119.6413 119.6304 120.7283 119.4374 119.8408 120.7218 119.4361 119.2876 121.2763 111.1656 112.0596 111.2585 106.8538 107.4761 107.79 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 13 13 6 6 6 8 8 21 21 7 7 21 21 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 15 15 4 4 14 14 5 5 20 20 6 6 22 22 9 9 23 23 2 2 2 25 25 25 26 26 26 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 19 25 26 3 5 3 5 14 15 14 15 2 10 2 10 3 4 3 4 11 20 11 20 12 22 12 22 16 27 16 27 17 28 17 28 12 23 12 23 11 24 11 24 10 24 10 24 31 32 33 31 32 33 31 32 33 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 16 177.3667 -2.7955 -179.8665 -60.272 60.0706 2.3559 179.9727 178.2871 -4.0961 -1.9129 178.4572 -177.9458 2.4243 -2.0877 178.0709 -179.7784 0.3802 -156.1018 26.2814 21.625 -155.9918 -0.8055 178.7831 -178.7383 0.8503 -179.6806 0.3527 0.1462 -179.8205 -179.5879 0.4543 0.0315 -179.9263 179.5628 -0.2821 -0.0785 -179.9234 0.7019 -179.6611 -178.8789 0.7581 -0.2679 179.8331 179.6993 -0.1996 -0.1481 179.7506 -179.7846 0.1141 50.7953 -68.7007 170.5428 -65.1952 175.3087 54.5523 167.3824 47.8864 -72.87 0.0038 -179.9945 179.9617 -0.0366 0.0891 -179.9001 179.9359 -0.0534 -179.9881 0.0076 0.0102 -179.9941 179.9413 -0.0545 -0.0696 179.9347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 8956 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 6.31D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00708 0.00799 0.01334 0.01457 0.01599 0.01723 0.01782 0.01818 0.01966 0.01980 0.02030 0.02052 0.02071 0.02072 0.02087 0.02114 0.02122 0.02123 0.02127 0.02137 0.02144 0.02149 0.02160 0.03761 0.04743 0.05506 0.05589 0.05802 0.05854 0.11028 0.13500 0.15252 0.15790 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16258 0.17922 0.21972 0.21999 0.22113 0.22591 0.22847 0.23315 0.23750 0.24197 0.24771 0.24962 0.25000 0.25182 0.26529 0.31086 0.32836 0.33264 0.33345 0.33564 0.33733 0.33943 0.33961 0.34140 0.34570 0.34631 0.34670 0.35015 0.35111 0.35408 0.35698 0.36468 0.39581 0.40830 0.41302 0.41545 0.42164 0.43114 0.43842 0.44531 0.45131 0.45277 0.45617 0.46167 0.46459 0.46807 0.48597 0.58448 0.83696 0.88418 RFO step: Lambda=-1.24978071D-06. 1 2 3 0.00201563 0.00000535 0.00000000 0.00000132 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.71712 2.67067 2.79548 2.40680 2.62976 2.67593 1.95040 2.70401 2.86233 2.68091 2.67487 2.68857 2.69023 2.66029 2.06926 2.66690 2.06555 2.66918 2.06802 2.07027 2.88472 2.09333 2.09336 2.66739 2.06193 2.66148 2.07322 2.66239 2.06725 2.66543 2.06686 2.08605 2.08596 2.08754 2.08479 2.23508 2.00125 2.04686 2.21682 2.05243 2.01394 2.05027 2.12485 2.10806 2.15291 2.10199 2.02829 2.16126 2.04271 2.07921 2.13028 2.03025 2.12266 2.09432 2.10644 2.08243 2.08319 2.09784 2.10216 2.09809 2.08329 2.10180 1.86789 1.90128 1.90118 1.94402 1.94389 1.90447 2.09280 2.08063 2.10975 2.11147 2.09149 2.08022 2.09359 2.08792 2.10168 2.07646 2.10015 2.10657 2.08802 2.08233 2.11283 1.93629 1.93656 1.91403 1.90175 1.88693 1.88693 3.13308 -0.01050 -3.13313 -1.02927 1.04641 -0.00113 3.14119 3.14119 0.00033 0.00227 -3.13951 -3.14007 0.00134 -0.00193 -3.14155 3.13912 -0.00050 3.13723 -0.00506 -0.00383 3.13706 0.00102 -3.14060 -3.14106 0.00051 -3.13987 0.00065 -0.00033 3.14019 3.14065 -0.00159 -0.00076 3.14019 -3.14119 0.00047 0.00023 -3.14130 -0.00068 3.14043 3.14093 -0.00114 0.00069 3.14142 -3.13985 0.00089 -0.00019 -3.14092 -3.14131 0.00115 1.05803 -1.05861 3.14123 -1.01837 -3.13501 1.06482 3.13425 1.01761 -1.06574 0.00048 -3.14110 -3.14045 0.00114 0.00057 -3.14141 -3.14109 0.00011 -3.14129 0.00033 0.00029 -3.14127 3.14077 -0.00085 -0.00043 3.14113 -0.00001 0.00000 0.00020 -0.00003 -0.00019 -0.00016 0.00007 0.00016 0.00032 -0.00001 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00010 0.00001 -0.00004 -0.00001 -0.00001 0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00005 -0.00004 0.00003 0.00018 -0.00025 0.00008 0.00017 0.00021 -0.00007 -0.00014 0.00016 -0.00011 -0.00005 -0.00036 0.00010 0.00026 -0.00015 0.00015 0.00000 0.00006 -0.00003 -0.00003 0.00007 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00015 -0.00003 -0.00007 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00006 0.00003 -0.00001 0.00000 0.00005 0.00008 -0.00003 0.00000 -0.00005 0.00003 0.00003 0.00007 0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00005 0.00005 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00013 0.00020 -0.00003 0.00020 -0.00026 -0.00006 0.00011 -0.00003 0.00004 0.00005 -0.00009 -0.00002 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00007 0.00005 0.00012 -0.00025 0.00003 0.00021 -0.00012 -0.00009 0.00021 -0.00004 -0.00010 0.00013 -0.00019 0.00010 0.00009 -0.00013 0.00011 0.00003 0.00000 -0.00017 0.00017 -0.00008 0.00008 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00005 0.00005 0.00025 0.00005 -0.00004 -0.00011 -0.00010 -0.00005 0.00000 -0.00011 0.00011 -0.00001 -0.00005 0.00007 -0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00001 -0.00002 -0.00003 0.00005 -0.00011 0.00008 0.00005 0.00010 -0.00014 0.00002 -0.00100 -0.00082 0.00094 0.00098 0.00093 0.00010 0.00023 0.00113 0.00126 0.00074 0.00062 -0.00031 -0.00044 0.00052 0.00034 0.00048 0.00030 0.00023 0.00010 0.00027 0.00015 -0.00021 -0.00001 -0.00025 -0.00004 -0.00037 -0.00026 -0.00018 -0.00007 -0.00017 -0.00025 -0.00004 -0.00012 0.00021 0.00027 0.00009 0.00015 0.00001 0.00020 -0.00021 -0.00002 -0.00003 0.00007 -0.00014 -0.00004 0.00011 0.00001 -0.00008 -0.00018 -0.00024 -0.00034 -0.00045 -0.00039 -0.00049 -0.00060 -0.00018 -0.00028 -0.00039 -0.00001 -0.00007 0.00007 0.00000 -0.00007 -0.00008 -0.00014 -0.00015 -0.00003 0.00003 0.00003 0.00009 0.00007 0.00001 0.00008 0.00002 -0.00024 -0.00034 0.00054 -0.00038 0.00019 -0.00011 -0.00012 0.00018 0.00053 -0.00011 0.00017 -0.00002 -0.00002 0.00005 -0.00007 -0.00019 0.00003 -0.00004 -0.00001 -0.00001 0.00011 -0.00004 -0.00006 0.00000 -0.00001 -0.00004 0.00001 -0.00005 0.00002 0.00000 0.00002 -0.00009 0.00005 0.00000 0.00049 -0.00005 -0.00007 0.00012 0.00028 0.00013 -0.00041 0.00015 0.00028 -0.00042 -0.00043 0.00037 0.00006 -0.00004 0.00016 -0.00012 0.00012 0.00029 -0.00041 0.00032 -0.00017 -0.00016 -0.00013 0.00008 0.00005 -0.00002 0.00000 0.00002 0.00013 -0.00003 -0.00023 0.00006 0.00009 -0.00003 0.00007 0.00020 -0.00027 0.00006 0.00008 -0.00014 0.00003 0.00000 -0.00003 0.00006 -0.00006 0.00000 0.00003 0.00007 -0.00009 0.00009 -0.00048 0.00025 -0.00010 0.00031 -0.00005 0.00410 0.00452 -0.00485 -0.00472 -0.00491 0.00113 0.00101 0.00035 0.00024 -0.00097 -0.00096 -0.00018 -0.00017 -0.00034 -0.00076 0.00033 -0.00009 0.00175 0.00187 0.00109 0.00121 -0.00024 -0.00027 0.00036 0.00032 -0.00016 0.00014 0.00028 0.00057 0.00039 0.00064 0.00038 0.00063 -0.00022 -0.00052 -0.00022 -0.00052 0.00037 0.00043 0.00041 0.00046 -0.00015 0.00004 -0.00044 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0.00017 -0.00003 0.00310 0.00370 -0.00391 -0.00374 -0.00398 0.00123 0.00123 0.00149 0.00149 -0.00023 -0.00035 -0.00050 -0.00061 0.00018 -0.00042 0.00081 0.00021 0.00198 0.00197 0.00136 0.00135 -0.00045 -0.00028 0.00010 0.00028 -0.00052 -0.00012 0.00010 0.00050 0.00022 0.00039 0.00034 0.00050 -0.00002 -0.00025 -0.00013 -0.00036 0.00038 0.00063 0.00020 0.00045 -0.00018 0.00011 -0.00057 -0.00029 -0.00006 -0.00034 -0.00031 -0.00059 0.00079 0.00108 0.00118 0.00056 0.00085 0.00095 0.00070 0.00099 0.00109 -0.00015 -0.00018 -0.00032 -0.00035 -0.00027 0.00010 -0.00003 0.00034 -0.00019 -0.00026 -0.00016 -0.00023 0.00039 0.00046 0.00002 0.00009 3.71701 2.67053 2.79599 2.40662 2.62968 2.67576 1.95039 2.70416 2.86290 2.68085 2.67495 2.68852 2.69019 2.66029 2.06921 2.66674 2.06557 2.66914 2.06800 2.07025 2.88488 2.09329 2.09331 2.66740 2.06194 2.66147 2.07322 2.66232 2.06725 2.66542 2.06684 2.08595 2.08594 2.08759 2.08540 2.23478 2.00121 2.04720 2.21698 2.05247 2.01374 2.05038 2.12503 2.10777 2.15229 2.10246 2.02844 2.16108 2.04298 2.07912 2.13040 2.03036 2.12242 2.09457 2.10636 2.08226 2.08308 2.09788 2.10223 2.09808 2.08323 2.10187 1.86827 1.90129 1.90092 1.94397 1.94388 1.90440 2.09288 2.08072 2.10959 2.11152 2.09152 2.08014 2.09359 2.08794 2.10166 2.07648 2.10014 2.10656 2.08803 2.08237 2.11278 1.93627 1.93615 1.91432 1.90175 1.88710 1.88690 3.13618 -0.00680 -3.13704 -1.03301 1.04244 0.00010 -3.14076 -3.14050 0.00182 0.00204 -3.13985 -3.14057 0.00073 -0.00175 3.14122 3.13993 -0.00029 3.13921 -0.00309 -0.00246 3.13842 0.00056 -3.14088 -3.14095 0.00079 -3.14039 0.00053 -0.00023 3.14069 3.14087 -0.00120 -0.00042 3.14070 -3.14121 0.00022 0.00010 3.14153 -0.00030 3.14107 3.14113 -0.00069 0.00051 3.14153 -3.14043 0.00060 -0.00025 -3.14126 3.14157 0.00056 1.05883 -1.05753 -3.14078 -1.01781 -3.13416 1.06577 3.13495 1.01860 -1.06466 0.00034 -3.14128 -3.14077 0.00080 0.00030 -3.14131 -3.14113 0.00045 -3.14148 0.00007 0.00014 -3.14150 3.14116 -0.00039 -0.00041 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000072 0.007668 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387763e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 18 6 13 7 7 8 21 6 7 9 10 14 15 11 20 12 22 12 23 24 19 25 26 16 27 17 28 18 29 18 30 31 32 33 1.967 1.4133 1.4793 1.2736 1.3916 1.416 1.0321 1.4309 1.5147 1.4187 1.4155 1.4227 1.4236 1.4078 1.095 1.4113 1.093 1.4125 1.0943 1.0955 1.5265 1.1077 1.1078 1.4115 1.0911 1.4084 1.0971 1.4089 1.0939 1.4105 1.0937 1.1039 1.1038 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 7 7 8 6 6 7 2 2 5 3 3 4 4 4 14 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 19 19 25 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 13 13 13 31 31 32 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 8 21 21 7 9 9 5 10 10 4 5 5 14 15 15 11 20 20 12 22 22 12 23 23 11 24 24 19 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 31 32 33 32 33 33 119.4498 128.0606 114.6629 117.2765 127.0143 117.5957 115.3901 117.4718 121.745 120.7831 123.3524 120.4351 116.2125 123.831 117.0389 119.1301 122.0558 116.3245 121.6197 119.9956 120.6901 119.3142 119.3579 120.1971 120.445 120.2119 119.3635 120.4246 107.0222 108.9353 108.9299 111.3841 111.3765 109.1183 119.9089 119.2112 120.8799 120.9786 119.8338 119.1876 119.9538 119.6287 120.4175 118.9724 120.3299 120.6976 119.635 119.3088 121.0562 110.9414 110.9565 109.6656 108.9623 108.1131 108.113 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 13 13 6 6 6 8 8 21 21 7 7 21 21 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 15 15 4 4 14 14 5 5 20 20 6 6 22 22 9 9 23 23 2 2 2 25 25 25 26 26 26 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 19 25 26 3 5 3 5 14 15 14 15 2 10 2 10 3 4 3 4 11 20 11 20 12 22 12 22 16 27 16 27 17 28 17 28 12 23 12 23 11 24 11 24 10 24 10 24 31 32 33 31 32 33 31 32 33 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 179.5122 -0.6017 -179.5151 -58.9731 59.955 -0.0646 -180.023 -180.0228 0.0187 0.1301 -179.8804 -179.9126 0.0769 -0.1103 180.0025 179.8584 -0.0288 179.7501 -0.2902 -0.2192 179.7405 0.0582 -179.943 -179.9694 0.0294 -179.9012 0.0375 -0.0189 179.9198 179.946 -0.091 -0.0433 179.9198 -179.977 0.0269 0.013 180.0169 -0.0391 179.9336 179.9622 -0.0651 0.0393 179.9903 -179.9003 0.0508 -0.0109 -179.9614 180.0164 0.0659 60.6209 -60.6538 -180.0211 -58.3483 -179.623 61.0097 179.5793 58.3046 -61.0627 0.0277 -179.972 -179.9347 0.0656 0.0326 -179.9896 -179.9713 0.0065 -179.9829 0.019 0.0169 -179.9813 179.9529 -0.0489 -0.0248 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.361521 0.000000 6.949460 4.040629 0.000000 6.119241 2.644000 2.299676 0.000000 8.491789 2.342842 2.371499 2.469989 0.000000 9.090559 1.370734 3.653934 3.013196 1.412690 0.000000 7.079735 2.869102 1.219986 1.411282 1.491462 2.592062 0.000000 4.694818 3.885208 2.891393 1.425920 3.833127 4.422372 2.527180 0.000000 9.477581 3.629402 2.790013 3.689677 1.407720 2.413635 2.457788 4.946808 0.000000 10.488764 2.447278 4.808588 4.402608 2.460007 1.404669 3.866389 5.818491 2.804519 0.000000 10.815446 4.155903 4.172546 4.879642 2.441330 2.787723 3.762795 6.215541 1.394013 2.427987 0.000000 11.267127 3.693318 5.001917 5.160987 2.820769 2.411218 4.308040 6.576539 2.417694 1.394845 1.399803 0.000000 9.226455 1.468710 5.494595 3.966289 3.709707 2.453754 4.333949 5.047467 4.865406 2.877023 5.096056 4.270741 0.000000 4.173923 5.046566 2.777993 2.489937 4.500283 5.372943 3.020159 1.408238 5.361426 6.750078 6.727876 7.320510 6.295696 0.000000 4.170720 4.306194 4.287311 2.422225 4.873767 5.153497 3.763374 1.414035 6.100104 6.510580 7.274464 7.444982 5.155618 2.444246 0.000000 2.868167 6.251477 4.115992 3.749921 5.886839 6.703897 4.411835 2.424074 6.746257 8.094366 8.117015 8.705845 7.394085 1.393911 2.807798 0.000000 2.865500 5.674289 5.251823 3.707340 6.177255 6.531194 4.949993 2.430177 7.345934 7.897513 8.574801 8.811305 6.456098 2.812338 1.394105 2.435610 0.000000 1.910190 6.502970 5.170286 4.209239 6.590229 7.186967 5.197172 2.784628 7.610391 8.585265 8.932125 9.358183 7.452077 2.413180 2.410249 1.397648 1.396956 0.000000 8.396933 2.330335 5.955135 4.061317 4.646881 3.642513 4.835517 4.768505 5.959306 4.336520 6.410462 5.717941 1.514004 6.075621 4.499933 6.958179 5.641770 6.763660 0.000000 9.280515 4.498373 2.453659 3.951134 2.157844 3.405872 2.608947 5.004146 1.097379 3.901788 2.166388 3.415682 5.826168 5.137061 6.279603 6.472828 7.410050 7.480601 6.803083 0.000000 6.595405 1.943718 3.201438 1.031511 2.605916 2.644754 2.107255 2.089572 3.949357 3.981711 4.937572 4.945114 3.111843 3.378257 2.535963 4.513477 3.927048 4.717626 3.165824 4.445554 0.000000 11.058899 2.737802 5.773433 5.092815 3.446374 2.175839 4.762180 6.468512 3.889164 1.084718 3.407256 2.150228 2.570966 7.511728 6.984465 8.811907 8.369643 9.178307 4.082995 4.986412 4.503249 0.000000 11.601327 5.243879 4.817492 5.811926 3.424116 3.875967 4.612861 7.091924 2.155135 3.412516 1.088245 2.161910 6.162476 7.475185 8.211278 8.847295 9.476013 9.745691 7.494995 2.492596 5.948493 4.302694 0.000000 12.347139 4.592202 6.065145 6.233837 3.912361 3.402038 5.399077 7.653835 3.405812 2.153834 2.161104 1.091600 4.927253 8.411962 8.483730 9.797060 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21206 0.78850 0.94440 1.37173 1.35789 0.16848 0.53770 0.55306 0.00751 0.03006 0.02252 1.13226 0.85941 0.93727 0.90166 1.17259 0.98833 1.29962 0.39112 0.16114 0.47428 1.13240 0.85928 0.96690 0.84562 1.30318 1.08244 1.03703 0.41678 0.23670 0.36208 1.15916 0.83106 0.82197 0.77406 0.96073 1.02013 1.13146 0.13110 0.21086 0.44641 1.17425 0.81381 0.74762 0.47970 0.90506 0.91510 0.82447 -0.02135 -0.12569 0.23981 1.17439 0.81379 0.77549 0.29247 0.89564 0.84742 0.81486 -0.00939 -0.08705 0.18725 1.17444 0.81392 0.78885 0.23401 0.91065 0.84682 0.76700 0.07186 0.08922 0.15351 1.17438 0.81409 0.76656 0.29912 0.81920 0.94223 0.81754 -0.10378 -0.17609 0.16111 1.17439 0.81396 0.75607 0.55479 0.92906 0.94980 0.73430 0.02209 0.17294 0.21414 1.17427 0.81411 0.74718 0.50574 0.90277 0.94732 0.81214 0.04669 0.13944 0.27712 1.17434 0.81414 0.75180 0.52190 0.92796 0.92941 0.77849 0.03937 0.07012 0.24514 1.17440 0.81408 0.75691 0.52698 0.94537 0.92058 0.74702 0.14160 -0.03432 0.22891 1.17442 0.81417 0.75117 0.60830 0.92613 0.69045 0.96970 0.10131 0.02617 0.18011 1.17433 0.81405 0.75342 0.54184 0.92869 0.92870 0.78032 0.01701 0.15798 0.22488 1.17431 0.81406 0.74932 0.53539 0.92336 0.91062 0.80869 0.12146 0.15627 0.25241 1.17437 0.81402 0.75477 0.52511 0.92883 0.91831 0.78040 -0.03314 0.10132 0.21173 1.17436 0.81407 0.75532 0.49860 0.92527 0.91711 0.78855 -0.02366 0.09409 0.20770 1.17444 0.81402 0.74596 0.65856 0.77197 0.94324 0.85150 -0.04833 0.08593 0.25876 1.17419 0.81431 0.72530 0.69189 0.87642 0.92097 0.93613 0.14388 0.19634 0.21931 0.50944 0.21565 0.48068 0.16636 0.51982 0.22930 0.51813 0.24379 0.51758 0.25025 0.51525 0.26163 0.51622 0.26569 0.50015 0.18352 0.51909 0.25382 0.51377 0.23754 0.51461 0.23937 0.50710 0.24737 0.51213 0.26770 0.50997 0.26734 -5.1545 -5.1664 -0.7073 7.3321 -121.8334 -107.4580 -125.0211 3.2667 0.3020 -1.2245 -3.7293 10.6462 -6.9169 3.2667 0.3020 -1.2245 -363.6168 -47.3069 -12.7344 -80.4258 -13.8938 -6.7885 -62.6800 -10.4131 -6.0831 16.3286 -9407.7346 -1778.6701 -225.2881 -248.2624 87.5982 -167.9946 12.5413 48.9845 38.4244 -1703.6166 -1682.7714 -358.8458 30.6512 19.9015 -61.2997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.394904 0.000000 7.142582 4.264191 0.000000 6.205252 2.653669 2.346818 0.000000 8.607281 2.431159 2.422977 2.468377 0.000000 9.148923 1.413257 3.761473 2.992657 1.430901 0.000000 7.193256 2.995041 1.273624 1.391607 1.514678 2.636528 0.000000 4.791418 3.869047 2.965251 1.416041 3.837454 4.394592 2.524170 0.000000 9.654916 3.716686 2.774225 3.727776 1.418675 2.437379 2.479847 4.996076 0.000000 10.560906 2.471010 4.895540 4.405548 2.474717 1.415478 3.910330 5.809888 2.812802 0.000000 10.999237 4.242537 4.180815 4.935668 2.472732 2.829669 3.806204 6.276614 1.407764 2.448032 0.000000 11.405338 3.752600 5.060006 5.203196 2.853345 2.447978 4.362436 6.614116 2.434454 1.411265 1.412469 0.000000 9.270012 1.479307 5.743416 4.013587 3.792822 2.498283 4.474123 5.068126 4.935620 2.886580 5.154295 4.297839 0.000000 4.257448 5.139181 2.886672 2.504517 4.565768 5.427496 3.067266 1.422728 5.456311 6.816096 6.835792 7.418954 6.423734 0.000000 4.245411 4.170465 4.367760 2.421707 4.858469 5.068961 3.757665 1.423609 6.149380 6.450479 7.330905 7.454775 5.041279 2.454125 0.000000 2.931675 6.322077 4.246611 3.775691 5.964257 6.756295 4.474282 2.453409 6.865376 8.160249 8.247073 8.815180 7.496638 1.411520 2.819618 0.000000 2.928292 5.565964 5.368418 3.727131 6.193548 6.473714 4.976927 2.464599 7.429752 7.858438 8.662778 8.845981 6.354146 2.841328 1.408392 2.454529 0.000000 1.967015 6.490579 5.304000 4.238513 6.645479 7.191038 5.250090 2.824404 7.722995 8.604905 9.051921 9.438391 7.458945 2.441965 2.428484 1.408875 1.410487 0.000000 8.536896 2.416770 6.369907 4.255013 4.835820 3.755978 5.116046 4.937656 6.130881 4.382896 6.543124 5.790181 1.526528 6.359350 4.483406 7.204360 5.620923 6.884933 0.000000 9.465977 4.570559 2.335550 3.966108 2.142302 3.413291 2.582869 5.041208 1.095007 3.907274 2.190251 3.439896 5.888210 5.209074 6.334304 6.581245 7.505299 7.596293 6.978118 0.000000 6.698896 1.769683 3.220298 1.032106 2.526632 2.509047 2.049507 2.099997 3.930310 3.893762 4.934799 4.914603 3.025376 3.405148 2.560334 4.553384 3.966586 4.764951 3.231717 4.420533 0.000000 11.099033 2.729525 5.884215 5.091698 3.467908 2.185788 4.814764 6.448501 3.905778 1.093044 3.433001 2.167234 2.538648 7.573735 6.893900 8.865969 8.293510 9.172038 4.055976 5.000314 4.407191 0.000000 11.815116 5.336782 4.797268 5.880273 3.459072 3.924004 4.654197 7.169876 2.174662 3.441766 1.094349 2.181547 6.223935 7.591710 8.296763 8.993166 9.596408 9.891548 7.630137 2.532319 5.967129 4.337989 0.000000 12.484805 4.636783 6.126221 6.279755 3.948853 3.436608 5.457624 7.693687 3.431906 2.169821 2.182315 1.095537 4.929130 8.514357 8.492768 9.909840 9.891514 10.517868 6.454091 4.356602 5.938551 2.483615 2.521772 0.000000 9.947032 2.116355 6.184222 4.625141 4.111976 2.775298 4.947749 5.722955 5.104838 2.825934 5.144746 4.165289 1.107744 7.042981 5.744556 8.141722 7.050290 8.136742 2.188727 6.099971 3.691070 2.300281 6.167857 4.666356 0.000000 9.953063 2.116298 6.192613 4.633915 4.121068 2.782070 4.956514 5.730650 5.114791 2.831314 5.154166 4.172678 1.107760 7.050941 5.750684 8.149183 7.055780 8.143188 2.188643 6.110329 3.700312 2.299680 6.177758 4.672257 1.805004 0.000000 5.114100 5.368882 2.170539 2.752726 4.278964 5.370112 2.780831 2.174837 4.918174 6.686962 6.324992 7.088903 6.763647 1.091125 3.440227 2.182629 3.932405 3.436392 6.927777 4.486277 3.770457 7.555478 6.967723 8.176829 7.327522 7.335770 0.000000 5.094699 3.597619 4.881254 2.631399 4.826995 4.720180 4.020482 2.187301 6.209349 6.020850 7.250411 7.165086 4.215147 3.449909 1.097101 3.916709 2.166622 3.420978 3.470020 6.576539 2.315611 6.308179 8.279031 8.146587 4.938042 4.943184 4.348367 0.000000 3.033757 7.281793 4.682911 4.669508 6.672326 7.595542 5.158217 3.443169 7.420218 8.977216 8.824263 9.518920 8.511117 2.171603 3.913559 1.093943 3.444976 2.177678 8.278255 6.990115 5.525067 9.745330 9.479961 10.613277 9.137843 9.145594 2.512392 5.010646 0.000000 3.032374 6.087263 6.404260 4.597195 7.029640 7.142737 5.915543 3.455451 8.324954 8.483097 9.500598 9.565900 6.659708 3.935060 2.176135 3.446431 1.093733 2.181935 5.701472 8.478233 4.651759 8.803442 10.472493 10.579334 7.353030 7.357317 5.026136 2.495767 4.349671 0.000000 7.961991 2.678580 6.226031 4.042591 4.935417 4.025422 5.019725 4.564656 6.271240 4.807865 6.808064 6.176294 2.180237 5.964835 4.010773 6.730005 5.083068 6.352745 1.103892 7.039339 3.085976 4.606027 7.893329 6.904924 2.533043 3.107873 6.594916 3.005148 7.804514 5.138484 0.000000 7.970161 2.679056 6.235051 4.053374 4.943534 4.030517 5.029039 4.575075 6.279822 4.811258 6.815538 6.181514 2.180390 5.974991 4.020298 6.739769 5.091362 6.361698 1.103843 7.048849 3.097767 4.605808 7.901407 6.909055 3.108018 2.532867 6.604829 3.014341 7.814324 5.145214 1.796929 0.000000 9.363484 3.385399 7.457254 5.359671 5.815084 4.624547 6.196500 6.008259 7.049029 5.011000 7.318715 6.415841 2.164624 7.430960 5.449594 8.220255 6.486987 7.805921 1.104679 7.949946 4.335942 4.465871 8.385988 6.942703 2.531020 2.531258 8.024995 4.390053 9.303448 6.429847 1.788052 1.788011 0.000000 0.6977287 0.1040700 0.0906684 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 8917 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 6.48D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 213 213 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -797.220581816766 -797.174803376651 0.045778440115 -797.413013970690 -0.238210594039 -797.499605250199 -0.086591279509 -797.552416924519 -0.052811674319 -797.555432659808 -0.003015735289 -797.555892810748 -0.000460150940 -797.555990956471 -0.000098145723 -797.555997391143 -0.000006434672 -797.555997739524 -0.000000348381 -797.555997787276 -0.000000047752 -797.555997795365 -0.000000008089 -797.555997796202 -0.000000000836 -797.555997796346 -0.000000000144 -797.555997796325 0.000000000021 -797.555997796 15 7.855570367459e+02 -4.455859376475e+03 1.571227616125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.02791775e+00 -2.03261395e+00 -2.78292844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 8 8 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 1 1 1 1 0.021128462 0.000588367 0.000225236 0.009027577 -0.013881982 -0.000401805 0.014813189 0.067244372 0.019899503 0.004762151 0.000214681 -0.001198520 -0.005706726 0.007367014 -0.001468674 -0.001423892 0.007591375 -0.002719420 -0.002745832 -0.067137719 -0.020392219 -0.020470190 -0.003590551 -0.002175295 0.005811052 0.010362189 -0.000177039 0.001134663 -0.004699239 0.001058537 -0.007530891 0.007360012 -0.001042123 -0.012481258 0.000845194 -0.001292666 0.006823911 0.005871927 0.000823004 -0.006697427 0.014435709 0.004509769 -0.003285924 0.001984306 0.000568285 0.006498424 0.005644249 0.002029170 0.004500859 -0.010229554 -0.003084945 -0.001982097 0.001667180 0.000490651 0.004184513 -0.010556727 0.004041213 0.001040937 -0.002487547 0.000676144 -0.003433609 0.006850098 0.005275596 -0.001689270 -0.005508326 0.000576763 -0.002703507 0.003239800 -0.000690283 -0.002761064 -0.000745100 -0.000164646 -0.002173171 -0.003706995 0.000647687 -0.002853962 -0.004525515 -0.000135896 0.002103985 -0.005604722 -0.001878509 -0.003596994 -0.005031329 -0.001656004 0.001071308 0.000700483 0.000249144 0.001701240 -0.001231930 -0.000350835 -0.002023355 0.001673387 0.002548123 0.000225622 0.000192342 -0.005194825 -0.001268722 -0.004895447 0.000404878 0.067244372 0.011429079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.570535094294 -797.570773227321 -0.000238133028 -797.570773044880 0.000000182441 -797.570773793836 -0.000000748955 -797.570774188811 -0.000000394975 -797.570774239954 -0.000000051143 -797.570774240925 -0.000000000971 -797.570774241100 -0.000000000175 -797.570774241092 0.000000000007 -797.570774241102 -0.000000000010 -797.570774241 10 7.847501220176e+02 -4.424406047849e+03 1.555916229280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823473 -18.735105 -14.034454 -10.008806 -9.991613 -9.984480 -9.959104 -9.956350 -9.932597 -9.926723 -9.925549 -9.921044 -9.919142 -9.919034 -9.916371 -9.916284 -9.915119 -9.906067 -0.995283 -0.948739 -0.860979 -0.795550 -0.790552 -0.742575 -0.731203 -0.704944 -0.688094 -0.681035 -0.667075 -0.606216 -0.594183 -0.573470 -0.553488 -0.547764 -0.522472 -0.507456 -0.491391 -0.466372 -0.456898 -0.439327 -0.429041 -0.419637 -0.410166 -0.402710 -0.392988 -0.392556 -0.385108 -0.378568 -0.372725 -0.369444 -0.355117 -0.346207 -0.345415 -0.332758 -0.330067 -0.325342 -0.316217 -0.301017 -0.299829 -0.290077 -0.249299 -0.246959 -0.238915 -0.235331 -0.218179 -0.207774 -0.192543 -0.083880 -0.046476 -0.044362 -0.041276 -0.034904 0.013514 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1.139579 1.150305 1.166248 1.181816 1.231667 1.249049 1.271456 1.300039 1.314538 1.336353 1.372107 1.434530 1.458683 1.491186 1.736984 1.769714 7.480122 22.254538 22.317445 22.475153 22.498418 22.529899 22.563732 22.564949 22.598734 22.601949 22.620432 22.655478 22.684100 22.693741 22.766844 22.770712 31.529735 41.531146 41.571679 29.116410 29.117370 22.043447 15.956995 15.956106 15.959716 15.956944 15.957392 15.953263 15.955719 15.954306 15.955021 15.954468 15.956237 15.954803 15.954144 15.955498 15.954354 2.517866 2.437292 2.105748 1.529145 1.409090 1.018225 1.501694 1.591739 1.610559 1.685908 1.607964 1.526017 1.676444 1.440687 1.580452 1.543068 1.502734 1.419493 1.373746 1.484600 1.052405 1.353726 1.279149 1.439020 1.438069 1.255792 1.384925 1.186130 1.208851 1.581704 1.190220 1.236968 2.063797 1.028490 1.497266 1.133539 1.375880 1.468099 1.412710 1.993237 1.499986 1.216981 0.756987 1.056036 1.354141 1.176370 1.672669 2.398677 1.488571 1.664446 1.385799 1.574533 1.418322 1.554054 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2.764685 2.980450 2.674697 2.863601 2.651631 2.836097 2.834743 2.719893 2.773701 2.839303 3.177997 3.039236 3.156846 3.802524 3.032641 5.085930 5.385886 3.359415 57.407191 57.407871 57.403994 57.407261 57.403457 57.407112 57.404619 57.401243 57.383174 57.390863 57.395732 57.395167 57.396515 57.382180 57.382184 80.071679 105.842010 105.843658 7.847501220176D+02 PT2778S Fri Dec 1 07:03:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O 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 H H H H 0.006091 -0.317691 -0.242405 -0.486942 0.047209 0.295132 0.149721 0.485635 -0.321551 -0.366772 -0.252686 -0.221524 -0.241934 -0.321215 -0.445887 -0.175714 -0.151400 -0.256053 -0.698739 0.274909 0.352959 0.250872 0.238080 0.232171 0.223120 0.218092 0.316332 0.227092 0.248685 0.246018 0.245535 0.220166 0.222693 0.00000 -9.98448 -9.95910 -9.95635 -9.93260 -9.92672 -9.92555 -9.92104 -9.91914 -9.91903 -9.91637 -9.91628 -9.91512 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82347 -18.73511 -14.03445 -10.00881 -9.99161 -9.98448 -9.95910 -9.95635 -9.93260 -9.92672 -9.92555 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0.23419 0.01746 0.00240 -0.27834 -0.00629 -0.30225 -0.08853 0.00953 0.22086 -0.76318 0.09685 0.00033 0.17345 0.01286 0.41234 0.13456 -0.04850 0.41308 -0.03099 -0.15442 0.36191 -0.00157 -0.00492 0.11439 -0.25510 0.25663 -0.00051 -0.08027 0.00297 0.01199 0.32699 -0.10094 0.20306 -0.11906 0.08798 -0.00201 0.13994 0.00072 0.33533 0.02162 -0.09949 0.00067 0.10271 0.25509 0.01147 -0.20308 -0.00764 0.01247 -0.00761 -0.02209 -0.09802 -0.13960 -0.06364 0.12511 -0.24948 0.05949 -0.19990 0.15668 -0.00509 0.01991 -1.13516 -0.26359 -0.70949 0.53450 0.50748 0.38046 -0.18796 -0.22233 0.01915 0.32188 -0.11281 -0.05778 -0.23837 -0.33058 1.12855 0.42440 -0.03873 0.11817 -0.68170 1.83094 -0.22088 0.32143 -0.52504 -0.82897 -0.30277 -0.03790 0.55825 0.32710 -0.40425 -0.31932 -0.50417 0.04645 -0.04521 -0.00545 -0.00555 0.17810 -0.00980 0.00665 0.00995 -0.08565 0.03719 -0.01585 -0.00111 -0.00094 -0.01930 -0.12268 -0.00552 -0.00645 0.00145 0.03798 -0.02135 -0.02764 0.01007 0.01298 0.00316 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21364 0.78316 0.93290 1.37104 1.35629 0.18033 0.54405 0.56147 0.00758 0.03133 0.02261 1.13228 0.85946 0.93343 0.91473 1.15726 0.97274 1.31361 0.40885 0.18418 0.48879 1.13250 0.85921 0.97002 0.86581 1.30105 1.04391 1.03621 0.44252 0.23833 0.39506 1.15913 0.83106 0.82232 0.76818 0.96901 1.02046 1.13681 0.12416 0.18149 0.47233 1.17431 0.81385 0.74600 0.51326 0.90031 0.90229 0.81554 -0.02338 -0.13623 0.24717 1.17446 0.81381 0.77162 0.33864 0.87829 0.82953 0.81552 -0.02783 -0.10500 0.19773 1.17451 0.81396 0.78604 0.25515 0.89580 0.84553 0.75134 0.09153 0.07984 0.17040 1.17439 0.81412 0.76566 0.30859 0.81955 0.95125 0.80240 -0.10626 -0.20657 0.19778 1.17441 0.81398 0.75653 0.56782 0.92408 0.95428 0.72462 -0.00743 0.17311 0.21613 1.17431 0.81412 0.74750 0.52082 0.89611 0.94316 0.80326 0.03372 0.13603 0.28284 1.17438 0.81416 0.75190 0.53553 0.92544 0.92472 0.76783 0.04559 0.06316 0.24708 1.17443 0.81410 0.75689 0.53868 0.94141 0.91422 0.74112 0.14059 -0.02907 0.23531 1.17444 0.81419 0.74866 0.60820 0.91798 0.68518 0.97135 0.10948 0.02337 0.17686 1.17436 0.81407 0.75418 0.55025 0.91724 0.94327 0.76098 0.02772 0.16069 0.23367 1.17434 0.81406 0.74836 0.55556 0.91669 0.91599 0.79255 0.11489 0.14448 0.26363 1.17440 0.81405 0.75536 0.53516 0.92080 0.92888 0.76302 -0.03499 0.08110 0.22806 1.17439 0.81409 0.75558 0.51286 0.91577 0.92859 0.77138 -0.03397 0.09018 0.22500 1.17452 0.81403 0.74694 0.66654 0.74766 0.94483 0.83366 -0.01575 0.05132 0.27294 1.17421 0.81433 0.72381 0.70159 0.88071 0.90440 0.93725 0.15352 0.17977 0.22395 0.50729 0.20870 0.47513 0.13975 0.51666 0.23762 0.51495 0.24890 0.51534 0.25315 0.51407 0.26533 0.51410 0.26540 0.50336 0.17943 0.51558 0.25706 0.51221 0.24041 0.51277 0.24145 0.50802 0.26119 0.50801 0.26078 0.50646 0.26919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O 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 H H H H -0.004406 -0.365327 -0.284616 -0.484961 0.046889 0.313234 0.135901 0.479089 -0.297539 -0.351867 -0.249761 -0.227688 -0.229698 -0.336435 -0.440574 -0.165837 -0.153873 -0.236673 -0.693546 0.284006 0.385117 0.245722 0.236142 0.231511 0.220604 0.220505 0.317210 0.227360 0.247378 0.245786 0.230786 0.231207 0.224353 0.00000 -2.13449455e+00 -2.24368502e+00 1.43662847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4253 -5.7029 0.3652 7.8798 -121.2739 -107.5351 -126.4572 3.8447 -0.5256 -1.3401 -2.8518 10.8870 -8.0352 3.8447 -0.5256 -1.3401 -383.4187 -67.1343 -15.1735 -82.4726 -12.0379 -3.7616 -67.2381 -9.9823 -1.8713 0.9534 -9607.3825 -1910.4097 -162.5838 -239.0586 15.8817 -135.0522 40.3101 24.2563 54.8010 -1735.6157 -1730.0107 -382.6478 0.6935 3.3823 -57.7017 0 -797.5707742 4.273E-9 6.352E-5 -2.1202621,8.0942013,-5.9739392,2.8584466,-0.3907739,-0.996358 C01 [X(C15H14Br1N1O2)] -2.1344946 -2.243685 0.1436628 @ -0.000006573 0.000003417 -0.000008349 -0.000194408 0.000130226 0.000153333 0.000177005 -0.000079297 -0.000005599 0.000179863 0.000229881 0.000032265 -0.000208545 -0.000005682 -0.000055993 0.000027671 -0.000035818 -0.000091053 0.000155162 0.000018795 0.000000337 -0.000125024 0.000000230 0.000015554 -0.000013939 -0.000043459 0.000047081 -0.000002237 0.000104101 -0.000005389 -0.000005061 0.000012808 0.000035651 0.000035968 -0.000039425 -0.000010564 0.000045297 -0.000127607 -0.000041989 -0.000060834 -0.000066100 -0.000015897 0.000010654 0.000049323 -0.000014206 0.000037026 0.000003936 0.000006884 0.000022814 -0.000007701 0.000027727 -0.000025375 0.000022917 -0.000010728 0.000061768 -0.000100248 0.000015148 -0.000010400 -0.000016820 0.000007602 -0.000068354 -0.000054950 -0.000093032 -0.000014992 -0.000002227 0.000019015 0.000011046 -0.000009806 -0.000033417 0.000015648 -0.000018488 0.000017965 0.000023333 -0.000013667 -0.000014857 0.000006524 0.000031202 0.000022598 -0.000012639 0.000023999 0.000019364 0.000006318 0.000013065 -0.000001297 -0.000002375 -0.000012638 -0.000004156 -0.000005116 0.000021396 -0.000002836 -0.000040048 -0.000006001 -0.000026772 -0.000042729 0.000015156 0.000017883 0.000022551 -0.000040516 -0.000002273 306.06999999999977 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000222012 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.06999999999977 0 1 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24986.inp" -scrdir="/scratch/" chk=000222012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222012 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 79 16 16 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 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000349 0.000077 0.018873 0.004262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.403383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.1689021095 219 507 219 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.394904 0.000000 7.142582 4.264191 0.000000 6.205252 2.653669 2.346818 0.000000 8.607281 2.431159 2.422976 2.468378 0.000000 9.148923 1.413257 3.761474 2.992657 1.430902 0.000000 7.193256 2.995041 1.273624 1.391607 1.514678 2.636528 0.000000 4.791418 3.869047 2.965250 1.416041 3.837454 4.394592 2.524170 0.000000 9.654915 3.716686 2.774225 3.727776 1.418675 2.437379 2.479846 4.996075 0.000000 10.560906 2.471010 4.895541 4.405548 2.474717 1.415478 3.910330 5.809888 2.812803 0.000000 10.999237 4.242537 4.180815 4.935669 2.472732 2.829669 3.806205 6.276614 1.407764 2.448033 0.000000 11.405338 3.752600 5.060007 5.203196 2.853345 2.447978 4.362437 6.614117 2.434455 1.411265 1.412469 0.000000 9.270012 1.479306 5.743416 4.013587 3.792822 2.498282 4.474122 5.068126 4.935620 2.886579 5.154295 4.297839 0.000000 4.257447 5.139181 2.886672 2.504517 4.565769 5.427496 3.067267 1.422727 5.456311 6.816097 6.835793 7.418955 6.423734 0.000000 4.245411 4.170465 4.367760 2.421707 4.858469 5.068961 3.757665 1.423610 6.149380 6.450479 7.330906 7.454775 5.041278 2.454126 0.000000 2.931675 6.322077 4.246611 3.775691 5.964257 6.756295 4.474283 2.453409 6.865376 8.160250 8.247073 8.815181 7.496638 1.411519 2.819619 0.000000 2.928292 5.565965 5.368418 3.727131 6.193549 6.473714 4.976927 2.464600 7.429752 7.858438 8.662779 8.845982 6.354145 2.841328 1.408392 2.454530 0.000000 1.967014 6.490579 5.304001 4.238513 6.645479 7.191038 5.250091 2.824405 7.722996 8.604906 9.051922 9.438392 7.458944 2.441966 2.428484 1.408876 1.410487 0.000000 8.536897 2.416770 6.369907 4.255013 4.835820 3.755977 5.116045 4.937656 6.130881 4.382895 6.543124 5.790181 1.526527 6.359350 4.483406 7.204360 5.620924 6.884933 0.000000 9.465977 4.570558 2.335550 3.966108 2.142302 3.413291 2.582869 5.041208 1.095007 3.907274 2.190252 3.439897 5.888209 5.209075 6.334304 6.581245 7.505300 7.596294 6.978117 0.000000 6.698896 1.769683 3.220298 1.032106 2.526633 2.509047 2.049506 2.099996 3.930310 3.893762 4.934800 4.914603 3.025376 3.405148 2.560333 4.553383 3.966586 4.764951 3.231717 4.420533 0.000000 11.099032 2.729525 5.884215 5.091698 3.467908 2.185788 4.814763 6.448501 3.905779 1.093044 3.433001 2.167234 2.538648 7.573736 6.893900 8.865969 8.293510 9.172038 4.055975 5.000314 4.407191 0.000000 11.815116 5.336781 4.797268 5.880273 3.459072 3.924004 4.654197 7.169876 2.174662 3.441766 1.094349 2.181547 6.223935 7.591711 8.296764 8.993166 9.596409 9.891549 7.630137 2.532320 5.967129 4.337989 0.000000 12.484805 4.636782 6.126220 6.279755 3.948853 3.436608 5.457623 7.693687 3.431906 2.169820 2.182314 1.095536 4.929130 8.514357 8.492768 9.909840 9.891514 10.517868 6.454090 4.356602 5.938551 2.483615 2.521771 0.000000 9.947032 2.116355 6.184222 4.625142 4.111976 2.775297 4.947749 5.722956 5.104839 2.825934 5.144746 4.165289 1.107744 7.042982 5.744557 8.141722 7.050291 8.136743 2.188727 6.099971 3.691070 2.300280 6.167857 4.666356 0.000000 9.953063 2.116298 6.192613 4.633916 4.121069 2.782070 4.956514 5.730650 5.114792 2.831314 5.154166 4.172678 1.107761 7.050941 5.750684 8.149183 7.055780 8.143188 2.188642 6.110330 3.700312 2.299680 6.177758 4.672257 1.805004 0.000000 5.114100 5.368882 2.170538 2.752726 4.278964 5.370112 2.780831 2.174837 4.918174 6.686962 6.324992 7.088903 6.763647 1.091125 3.440227 2.182629 3.932405 3.436393 6.927777 4.486277 3.770457 7.555478 6.967723 8.176828 7.327522 7.335770 0.000000 5.094699 3.597620 4.881254 2.631399 4.826995 4.720181 4.020482 2.187301 6.209349 6.020850 7.250411 7.165087 4.215147 3.449909 1.097101 3.916709 2.166622 3.420978 3.470020 6.576538 2.315611 6.308179 8.279031 8.146587 4.938042 4.943184 4.348367 0.000000 3.033757 7.281792 4.682911 4.669508 6.672326 7.595542 5.158217 3.443168 7.420217 8.977216 8.824263 9.518920 8.511117 2.171602 3.913559 1.093942 3.444975 2.177678 8.278254 6.990115 5.525066 9.745329 9.479961 10.613276 9.137842 9.145594 2.512392 5.010646 0.000000 3.032374 6.087263 6.404260 4.597195 7.029640 7.142737 5.915543 3.455451 8.324954 8.483097 9.500598 9.565901 6.659707 3.935060 2.176134 3.446432 1.093733 2.181935 5.701471 8.478232 4.651758 8.803442 10.472493 10.579333 7.353030 7.357317 5.026136 2.495766 4.349671 0.000000 7.961991 2.678580 6.226031 4.042591 4.935417 4.025422 5.019725 4.564656 6.271240 4.807865 6.808064 6.176294 2.180237 5.964835 4.010773 6.730005 5.083068 6.352745 1.103892 7.039338 3.085976 4.606026 7.893329 6.904924 2.533044 3.107873 6.594916 3.005147 7.804513 5.138483 0.000000 7.970161 2.679056 6.235051 4.053374 4.943535 4.030517 5.029039 4.575075 6.279822 4.811258 6.815538 6.181514 2.180390 5.974991 4.020297 6.739769 5.091362 6.361698 1.103843 7.048849 3.097767 4.605808 7.901407 6.909055 3.108019 2.532867 6.604829 3.014341 7.814323 5.145213 1.796929 0.000000 9.363484 3.385400 7.457254 5.359672 5.815085 4.624546 6.196499 6.008259 7.049029 5.011000 7.318715 6.415841 2.164624 7.430960 5.449594 8.220256 6.486987 7.805921 1.104679 7.949946 4.335942 4.465871 8.385987 6.942703 2.531020 2.531258 8.024995 4.390053 9.303448 6.429847 1.788052 1.788011 0.000000 C15H14BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.06999999999977 AuxInfo=1/0/N:19,13,11,12,9,10,16,17,14,15,18,8,5,6,7,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:33BrOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s5;s6;s9;s10s11;s2;s8;s8;s14;s15;s1s16s17;s13;s9;s4;s10;s11;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6977288 0.1040700 0.0906684 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= 10011 NPrTT= 50829 LenC2= 8917 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 6.48D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 213 213 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -797.245251595574 -797.120552835472 0.124698760102 -797.421679012799 -0.301126177326 -797.486572820304 -0.064893807506 -797.562388192268 -0.075815371963 -797.569764914252 -0.007376721985 -797.570652899011 -0.000887984759 -797.570789380527 -0.000136481516 -797.570799674644 -0.000010294118 -797.570800405989 -0.000000731345 -797.570800464736 -0.000000058747 -797.570800475250 -0.000000010515 -797.570800475688 -0.000000000437 -797.570800475806 -0.000000000118 -797.570800475852 -0.000000000047 -797.570800476 15 7.847499905018e+02 -4.424405772246e+03 1.555916079159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665472. IVT= 165487 IEndB= 165487 NGot= 939524096 MDV= 649182515 LenX= 649182515 LenY= 649134113 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523543 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295510009. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 7.52D+02 1.69D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.73D+02 2.87D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.02D+00 2.05D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.47D-03 5.06D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.18D-07 6.01D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.63D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.94D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.36D-15 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.707 -18.915 202.751 0.071 -0.039 80.031 570.647 -35.106 429.375 0.183 -0.070 121.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2458.100S Fri Dec 1 07:19:20 2017 -18.82348 -18.73511 -14.03446 -10.00881 -9.99162 -9.98448 -9.95911 -9.95635 -9.93260 -9.92672 -9.92555 -9.92104 -9.91914 -9.91903 -9.91637 -9.91628 -9.91512 -9.90607 -0.99528 -0.94874 -0.86098 -0.79556 -0.79056 -0.74257 -0.73120 -0.70494 -0.68809 -0.68103 -0.66707 -0.60622 -0.59418 -0.57347 -0.55349 -0.54776 -0.52248 -0.50746 -0.49140 -0.46637 -0.45690 -0.43933 -0.42904 -0.41964 -0.41016 -0.40271 -0.39299 -0.39256 -0.38510 -0.37857 -0.37272 -0.36944 -0.35512 -0.34621 -0.34542 -0.33276 -0.33007 -0.32534 -0.31622 -0.30102 -0.29983 -0.29008 -0.24930 -0.24696 -0.23892 -0.23533 -0.21818 -0.20778 -0.19254 -0.08388 -0.04647 -0.04436 -0.04127 -0.03490 0.01351 0.02238 0.04492 0.05212 0.05728 0.06262 0.06885 0.08729 0.09704 0.10063 0.10322 0.10832 0.12287 0.13732 0.13809 0.13851 0.14963 0.15635 0.16240 0.16325 0.16702 0.17190 0.17208 0.17712 0.18937 0.19631 0.21325 0.22756 0.23618 0.23932 0.24394 0.25166 0.26016 0.26587 0.26712 0.27251 0.28254 0.28781 0.29711 0.30036 0.30172 0.31751 0.32242 0.32842 0.33669 0.34352 0.34523 0.35323 0.35395 0.35860 0.35889 0.36744 0.37006 0.37218 0.38562 0.38787 0.39463 0.39677 0.40373 0.40932 0.41622 0.41657 0.42346 0.42903 0.43299 0.44012 0.45136 0.45744 0.46826 0.47205 0.48739 0.48990 0.52826 0.53093 0.53510 0.54991 0.55584 0.59089 0.59553 0.60474 0.61675 0.62086 0.62880 0.64907 0.66124 0.68233 0.71235 0.73618 0.75089 0.78208 0.79271 0.80687 0.82183 0.85740 0.87507 0.87854 0.90389 0.91931 0.92391 0.94704 0.95774 0.96537 0.98188 0.99113 1.00379 1.01672 1.03800 1.03874 1.04910 1.05807 1.06563 1.07979 1.13957 1.15033 1.16625 1.18182 1.23167 1.24905 1.27146 1.30005 1.31454 1.33636 1.37212 1.43451 1.45868 1.49118 1.73699 1.76970 7.48011 22.25454 22.31744 22.47516 22.49842 22.52990 22.56373 22.56495 22.59873 22.60195 22.62043 22.65548 22.68410 22.69374 22.76684 22.77071 31.52973 41.53114 41.57167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O 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 H H H H -0.004416 -0.365251 -0.284566 -0.485002 0.047008 0.313134 0.135790 0.479011 -0.297624 -0.351832 -0.249765 -0.227701 -0.229718 -0.336214 -0.440646 -0.165862 -0.153791 -0.236678 -0.693524 0.284036 0.385098 0.245700 0.236142 0.231516 0.220602 0.220508 0.317211 0.227361 0.247388 0.245761 0.230775 0.231199 0.224350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C C C C C C C C C C C -0.004416 -0.365251 -0.284566 -0.099904 0.047008 0.313134 0.135790 0.479011 -0.013588 -0.106132 -0.013623 0.003815 0.211392 -0.019002 -0.213285 0.081526 0.091970 -0.236678 -0.007201 0.00000 2.26029514e+00 2.12177791e+00 8.27530854e-03 3.51707007e+02 -1.89154961e+01 2.02751149e+02 7.06451033e-02 -3.90589623e-02 8.00312126e+01 -8.7391 -3.3253 -2.2940 -0.0004 0.0001 0.0005 21.8814 34.7928 53.3779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2298 34.7183 53.3773 59.6215 77.1109 101.0827 120.0312 131.5619 162.7709 165.7152 204.3280 247.4987 264.6351 278.9394 311.8808 331.3179 360.7160 373.3867 381.2351 411.3164 439.9102 506.9442 511.6796 530.3480 596.6836 612.2653 627.8955 667.2792 673.3220 708.0816 752.5283 769.1313 771.2257 798.0068 820.4439 826.1287 840.1845 851.3292 860.5812 867.5885 908.0587 942.6522 964.6552 988.0564 989.4837 1001.5811 1033.8250 1043.2547 1060.3359 1077.7809 1111.8236 1115.5540 1126.7645 1137.5740 1172.1650 1184.8301 1197.7630 1230.9838 1261.1300 1278.1075 1281.2846 1296.8827 1359.5322 1364.7376 1383.4796 1397.2029 1399.9956 1432.8783 1465.5904 1465.8781 1476.4578 1481.1849 1490.8223 1531.4944 1570.1948 1589.2001 1598.4092 1605.6379 1630.1568 2973.5888 2994.3784 3036.0415 3094.1357 3100.6521 3124.0023 3136.9239 3151.2293 3163.5553 3165.6203 3167.3687 3175.8801 3195.0208 3344.4886 5.3161 4.5962 5.6273 3.7910 7.0595 2.3612 4.9532 3.3890 8.3318 6.1529 6.3975 1.3757 3.0266 5.1405 5.3949 5.6554 4.2043 7.8472 6.3372 3.0085 3.5652 6.0040 2.9222 3.5302 6.8328 6.8237 7.0969 6.3022 4.1962 3.3966 2.7811 1.4867 4.6979 1.3227 5.6181 1.1263 1.2173 1.4427 6.4134 1.4232 3.3843 1.3605 1.3521 5.0160 1.3179 1.3360 2.9106 2.6511 2.5316 3.3769 2.0352 1.5124 1.7712 1.4279 1.1793 1.1143 2.7076 2.6205 1.1420 1.8022 1.8030 1.4920 1.7572 3.0898 4.8410 1.3320 3.9890 2.3760 2.0250 1.0412 2.4307 1.1126 1.1662 3.1039 7.0295 6.4350 5.6694 4.8819 2.5964 1.0556 1.0360 1.1081 1.0988 1.1022 1.0895 1.0862 1.0900 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