Gaussian 09 GINC-KIMIK2025 CBGUSER 000266776 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.99259999999975 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6830.inp" -scrdir="/scratch/" chk=000266776.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 000266776 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 5 19 6 20 6 7 8 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 20 1.8523 1.8523 1.3616 1.345 1.3616 1.345 1.4316 1.4815 1.4815 1.4021 1.4021 1.4021 1.4021 1.3976 1.0887 1.3976 1.0887 1.3976 1.0887 1.3976 1.0887 1.3989 1.0892 1.3988 1.0892 1.3989 1.0892 1.3988 1.0892 1.089 1.089 1.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 2 2 4 3 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 18 18 18 19 19 19 20 20 20 19 20 6 7 7 5 8 8 9 11 11 10 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 20 20 4 19 19 117.9641 117.9644 120.5152 117.5626 121.9222 120.5148 117.5633 121.9219 119.719 119.7205 120.5605 119.7196 119.7202 120.5601 119.4833 120.2259 120.2895 119.4835 120.226 120.2892 119.4834 120.2255 120.2898 119.4835 120.2256 120.2896 120.1933 119.8028 120.0037 120.1931 119.803 120.0037 120.1931 119.8031 120.0036 120.1933 119.8028 120.0036 120.0846 119.9577 119.9575 120.0846 119.9575 119.9576 109.9284 128.5508 121.5209 109.9265 128.5528 121.5206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 20 20 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 5 5 19 19 6 6 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 6 7 1 20 5 8 2 19 4 8 4 8 9 11 9 11 10 12 10 12 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 2 4 2 4 -0.002 -179.9955 -179.9982 0.0001 -0.0001 179.9961 179.993 -0.0017 0.002 -179.994 179.9953 -0.0008 -90.1053 89.9792 89.9012 -90.0142 -90.107 89.9776 89.8892 -90.0262 -179.4566 0.9498 0.4582 -179.1355 179.4562 -0.9525 -0.4586 179.1328 -179.4568 0.949 0.4578 -179.1364 179.4563 -0.952 -0.4584 179.1334 -0.1379 -179.9721 179.4555 -0.3786 -0.1377 -179.9722 179.4562 -0.3783 0.1387 179.972 -179.4524 0.381 0.1388 179.9722 -179.4527 0.3807 -0.1783 179.9978 179.6555 -0.1684 -0.1782 179.9976 179.656 -0.1681 0.1779 -179.9981 -179.6551 0.1688 0.1777 -179.9982 -179.6554 0.1687 0.0061 179.9998 -179.9918 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8931 LenP2D= 29539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 6.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.01024 0.01259 0.01650 0.01739 0.01851 0.01953 0.02058 0.02070 0.02084 0.02089 0.02102 0.02104 0.02104 0.02105 0.02107 0.02109 0.02111 0.02113 0.02114 0.02114 0.02134 0.02262 0.02316 0.03094 0.03246 0.04032 0.15814 0.15961 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16017 0.16031 0.16494 0.17501 0.20799 0.21954 0.22000 0.22012 0.22024 0.23477 0.23510 0.24155 0.24807 0.24972 0.24998 0.25001 0.25647 0.26329 0.31276 0.34410 0.34659 0.34907 0.34909 0.34910 0.34912 0.34930 0.34934 0.34960 0.34964 0.34986 0.36315 0.38430 0.41661 0.41670 0.41701 0.41748 0.43262 0.45411 0.45445 0.45555 0.45589 0.45816 0.45879 0.45984 0.46019 0.49559 0.54950 0.56708 0.67383 RFO step: Lambda=-1.38788532D-06. 1 2 3 0.00232117 0.00000265 0.00000000 0.00000238 0.00000186 0.00000186 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 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 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 3.69749 3.69733 2.59475 2.51763 2.59467 2.51767 2.72751 2.80853 2.80845 2.68732 2.68614 2.68745 2.68603 2.66411 2.06813 2.66407 2.06812 2.66447 2.06851 2.66450 2.06851 2.67442 2.06997 2.67438 2.06997 2.67378 2.06998 2.67381 2.06997 2.07041 2.07042 2.69934 2.12278 2.12269 2.05797 2.02455 2.19966 2.05815 2.02475 2.19933 2.12035 2.08404 2.07707 2.11981 2.08451 2.07711 2.10035 2.09524 2.08752 2.10038 2.09528 2.08745 2.10298 2.07221 2.10796 2.10292 2.07221 2.10803 2.09995 2.08763 2.09558 2.09987 2.08770 2.09559 2.09751 2.08962 2.09604 2.09753 2.08965 2.09599 2.08819 2.09702 2.09793 2.08826 2.09700 2.09789 2.05600 2.14347 2.08360 2.05603 2.14343 2.08359 -0.14138 2.95480 3.03410 -0.09172 -0.14196 2.95556 3.03352 -0.09116 0.25902 -2.83359 -2.83209 0.35848 -2.52908 0.54884 0.56289 -2.64237 -2.52855 0.54877 0.56489 -2.64098 3.09646 -0.03174 0.01830 -3.10991 -3.10606 0.02720 -0.02655 3.10671 3.09617 -0.03195 0.01858 -3.10954 -3.10587 0.02776 -0.02696 3.10666 0.00152 -3.13319 3.12979 -0.00492 0.00146 -3.13312 3.12964 -0.00494 0.01497 -3.13232 -3.11811 0.01778 0.01530 -3.13201 -3.11817 0.01771 -0.01337 3.13781 3.12131 -0.01069 -0.01340 3.13784 3.12114 -0.01080 0.00514 3.13714 -3.13073 0.00127 0.00505 3.13698 -3.13081 0.00112 0.24939 -2.91000 -2.90880 0.21499 0.00004 0.00006 -0.00011 -0.00023 -0.00010 -0.00022 0.00040 -0.00008 -0.00007 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00031 0.00032 -0.00021 -0.00004 0.00025 -0.00023 -0.00006 0.00029 0.00004 -0.00006 0.00003 0.00010 -0.00013 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00011 -0.00010 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00000 0.00003 0.00005 0.00004 0.00005 0.00004 0.00007 0.00007 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00016 0.00014 -0.00035 0.00026 -0.00036 0.00027 0.00024 0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00006 0.00004 0.00006 0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00029 -0.00009 -0.00008 0.00007 0.00032 -0.00036 0.00004 0.00036 -0.00041 0.00003 -0.00010 0.00007 -0.00007 0.00001 0.00007 -0.00004 0.00003 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00010 -0.00007 -0.00004 0.00008 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00017 0.00072 0.00041 -0.00016 0.00033 0.00001 0.00029 -0.00031 -0.00023 0.00009 -0.00087 -0.00054 0.00154 0.00177 0.00216 0.00239 0.00165 0.00186 0.00132 0.00153 0.00027 0.00039 0.00005 0.00017 -0.00032 -0.00042 -0.00010 -0.00020 0.00030 0.00038 0.00010 0.00018 -0.00036 -0.00035 -0.00016 -0.00015 0.00006 0.00000 -0.00005 -0.00012 0.00002 -0.00001 -0.00006 -0.00009 0.00004 0.00004 0.00013 0.00013 0.00011 0.00011 0.00010 0.00009 -0.00013 -0.00016 -0.00007 -0.00010 -0.00007 -0.00014 -0.00004 -0.00011 0.00008 0.00011 0.00008 0.00011 0.00001 0.00008 0.00001 0.00008 -0.00100 -0.00037 -0.00041 0.00023 -0.00017 -0.00008 -0.00014 -0.00066 -0.00013 -0.00067 0.00051 -0.00023 -0.00020 0.00002 0.00001 -0.00009 0.00006 0.00004 -0.00006 0.00005 -0.00003 0.00001 -0.00009 0.00001 -0.00008 -0.00011 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00023 0.00096 0.00101 -0.00059 0.00031 0.00031 -0.00066 0.00014 0.00049 -0.00022 0.00011 0.00014 0.00004 -0.00012 0.00014 -0.00010 0.00000 0.00009 -0.00014 -0.00003 0.00016 -0.00008 -0.00005 0.00012 -0.00002 -0.00003 0.00005 -0.00002 0.00010 -0.00008 0.00004 0.00004 -0.00009 -0.00005 0.00009 -0.00004 -0.00008 0.00010 -0.00001 0.00012 -0.00011 -0.00001 0.00008 -0.00007 -0.00001 0.00023 0.00014 -0.00042 0.00022 0.00021 -0.00044 -0.00089 -0.00030 -0.00226 0.00051 -0.00019 -0.00066 -0.00063 -0.00019 0.00061 0.00115 -0.00004 0.00049 -0.00015 0.00035 0.00048 0.00097 0.00036 0.00136 -0.00019 0.00082 -0.00034 0.00066 -0.00083 0.00017 0.00033 -0.00044 0.00080 0.00003 -0.00006 0.00092 -0.00105 -0.00007 0.00018 -0.00097 0.00115 0.00000 0.00029 0.00051 -0.00071 -0.00048 0.00036 0.00045 -0.00062 -0.00052 -0.00023 -0.00023 0.00055 0.00055 -0.00056 -0.00054 0.00061 0.00063 0.00029 -0.00047 0.00007 -0.00070 0.00025 -0.00050 0.00016 -0.00059 -0.00032 0.00044 -0.00032 0.00044 -0.00016 0.00060 -0.00017 0.00058 0.00340 0.00293 0.00048 0.00002 -0.00001 0.00006 -0.00049 -0.00040 -0.00049 -0.00040 0.00075 -0.00022 -0.00021 -0.00004 -0.00001 -0.00009 0.00000 0.00007 -0.00005 0.00008 -0.00003 0.00007 -0.00005 0.00007 -0.00004 -0.00007 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00088 0.00094 -0.00052 0.00062 -0.00005 -0.00062 0.00050 0.00008 -0.00019 0.00001 0.00022 -0.00003 -0.00012 0.00022 -0.00014 0.00003 0.00010 -0.00017 0.00001 0.00014 -0.00010 0.00004 0.00005 -0.00006 0.00004 0.00001 -0.00002 0.00009 -0.00007 0.00003 0.00006 -0.00009 -0.00008 0.00011 -0.00003 -0.00010 0.00010 0.00000 0.00013 -0.00009 -0.00004 0.00010 -0.00006 -0.00003 0.00025 0.00012 -0.00040 0.00023 0.00019 -0.00042 -0.00072 0.00042 -0.00184 0.00036 0.00014 -0.00064 -0.00034 -0.00050 0.00038 0.00124 -0.00091 -0.00005 0.00140 0.00212 0.00263 0.00336 0.00201 0.00322 0.00113 0.00234 -0.00007 0.00105 -0.00078 0.00034 0.00001 -0.00085 0.00070 -0.00016 0.00024 0.00130 -0.00095 0.00011 -0.00018 -0.00132 0.00099 -0.00015 0.00035 0.00052 -0.00076 -0.00060 0.00037 0.00044 -0.00068 -0.00062 -0.00020 -0.00019 0.00068 0.00069 -0.00045 -0.00043 0.00071 0.00072 0.00016 -0.00063 0.00000 -0.00080 0.00018 -0.00064 0.00012 -0.00071 -0.00024 0.00055 -0.00024 0.00055 -0.00015 0.00068 -0.00016 0.00066 0.00239 0.00256 0.00008 0.00024 3.69748 3.69738 2.59425 2.51723 2.59418 2.51727 2.72826 2.80831 2.80824 2.68728 2.68613 2.68736 2.68603 2.66418 2.06808 2.66414 2.06809 2.66454 2.06846 2.66457 2.06847 2.67435 2.06997 2.67436 2.06996 2.67381 2.06996 2.67380 2.06996 2.07040 2.07041 2.69927 2.12365 2.12363 2.05745 2.02517 2.19961 2.05754 2.02525 2.19941 2.12017 2.08405 2.07729 2.11978 2.08439 2.07733 2.10022 2.09527 2.08761 2.10021 2.09530 2.08759 2.10288 2.07225 2.10802 2.10285 2.07226 2.10804 2.09994 2.08772 2.09551 2.09990 2.08776 2.09550 2.09743 2.08972 2.09601 2.09743 2.08975 2.09599 2.08832 2.09693 2.09790 2.08836 2.09694 2.09785 2.05624 2.14359 2.08320 2.05626 2.14362 2.08317 -0.14210 2.95522 3.03226 -0.09136 -0.14182 2.95492 3.03318 -0.09165 0.25940 -2.83235 -2.83300 0.35843 -2.52768 0.55096 0.56553 -2.63902 -2.52655 0.55198 0.56602 -2.63863 3.09640 -0.03069 0.01752 -3.10957 -3.10605 0.02635 -0.02585 3.10654 3.09641 -0.03065 0.01763 -3.10943 -3.10605 0.02644 -0.02597 3.10652 0.00188 -3.13267 3.12903 -0.00552 0.00183 -3.13268 3.12896 -0.00555 0.01478 -3.13252 -3.11743 0.01846 0.01485 -3.13245 -3.11746 0.01844 -0.01321 3.13718 3.12131 -0.01149 -0.01322 3.13720 3.12126 -0.01151 0.00490 3.13769 -3.13097 0.00182 0.00490 3.13766 -3.13097 0.00179 0.25178 -2.90744 -2.90872 0.21524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000076 0.008107 0.002322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.549047e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 5 19 6 20 6 7 8 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 20 1.9566 1.9565 1.3731 1.3323 1.373 1.3323 1.4433 1.4862 1.4862 1.4221 1.4214 1.4221 1.4214 1.4098 1.0944 1.4098 1.0944 1.41 1.0946 1.41 1.0946 1.4152 1.0954 1.4152 1.0954 1.4149 1.0954 1.4149 1.0954 1.0956 1.0956 1.4284 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 2 2 4 3 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 18 18 18 19 19 19 20 20 20 19 20 6 7 7 5 8 8 9 11 11 10 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 20 20 4 19 19 121.6261 121.621 117.9128 115.998 126.0311 117.9234 116.0097 126.0122 121.4873 119.4065 119.0075 121.4562 119.4337 119.0096 120.3415 120.0482 119.6059 120.3428 120.0507 119.602 120.4921 118.7288 120.7773 120.4882 118.729 120.7812 120.3185 119.6125 120.0678 120.3138 119.6165 120.0685 120.1786 119.7264 120.0942 120.1796 119.728 120.0917 119.6445 120.1504 120.2028 119.6483 120.1492 120.2002 117.8 122.8121 119.3814 117.8021 122.8096 119.3809 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D68 D69 D70 D71 19 19 5 5 20 20 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 5 5 19 19 6 6 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 6 7 1 20 5 8 2 19 4 8 4 8 9 11 9 11 10 12 10 12 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 2 4 2 -8.1004 169.2976 173.8413 -5.2551 -8.1335 169.3411 173.808 -5.2228 14.8409 -162.353 -162.267 20.5391 -144.9054 31.4464 32.2513 -151.3969 -144.8755 31.4419 32.3657 -151.3169 177.4142 -1.8187 1.0483 -178.1847 -177.9641 1.5584 -1.5212 178.0012 177.3974 -1.8307 1.0647 -178.1633 -177.953 1.5906 -1.545 177.9986 0.0873 -179.5184 179.3236 -0.282 0.0835 -179.5145 179.315 -0.283 0.858 -179.4688 -178.6546 1.0186 0.8764 -179.451 -178.6577 1.0149 -0.7662 179.7834 178.8377 -0.6127 -0.768 179.7851 178.8282 -0.6187 0.2946 179.7447 -179.3774 0.0728 0.2892 179.7358 -179.3822 0.0644 14.2891 -166.7309 -166.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 379.99259999999975 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716813 0.000000 2.634035 4.171169 0.000000 4.171156 2.634007 2.814381 0.000000 3.937528 4.563459 1.361596 2.425514 0.000000 4.563468 3.937507 2.425520 1.361596 1.431644 0.000000 5.038411 6.044002 2.432230 3.788726 1.481539 2.547083 0.000000 6.044015 5.038390 3.788730 2.432241 2.547082 1.481542 2.998418 0.000000 5.747251 6.847890 3.289785 4.617371 2.494116 3.400087 1.402141 3.626282 0.000000 6.847836 5.747287 4.617263 3.289821 3.400005 2.494130 3.626109 1.402146 4.454451 0.000000 5.745884 6.847949 3.288821 4.617959 2.494134 3.400965 1.402141 3.627991 2.435409 3.731797 0.000000 6.848035 5.745812 4.618080 3.288817 3.401050 2.494133 3.628166 1.402139 3.732220 2.435407 4.458257 0.000000 6.955097 8.225363 4.542568 5.936064 3.774123 4.655307 2.418328 4.626564 1.397619 5.215988 2.802954 4.618352 0.000000 8.225322 6.955121 5.935981 4.542600 4.655249 3.774134 4.626433 2.418334 5.216054 1.397618 4.617949 2.802955 5.726429 0.000000 6.953979 8.225414 4.541878 5.936519 3.774137 4.655945 2.418330 4.627896 2.802957 4.617207 1.397621 5.219930 2.423914 5.190177 0.000000 8.225486 6.953913 5.936611 4.541878 4.656005 3.774135 4.628031 2.418328 4.617617 2.802951 5.219870 1.397619 5.190595 2.423911 5.730525 0.000000 7.486466 8.833791 5.053987 6.495611 4.272758 5.169739 2.791244 5.052715 2.424169 5.285895 2.424168 5.288686 1.398852 5.713922 1.398850 5.716482 0.000000 8.833805 7.486443 6.495615 5.054003 5.169740 4.272763 5.052719 2.791246 5.286137 2.424165 5.288453 2.424167 5.714141 1.398850 5.716268 1.398849 5.916086 0.000000 1.852275 2.943548 1.344972 2.402449 2.319561 2.719599 3.664331 4.201112 4.494918 5.045340 4.494166 5.045432 5.811713 6.409424 5.811138 6.409496 6.368882 6.992354 0.000000 2.943525 1.852274 2.402450 1.344974 2.719596 2.319566 4.201106 3.664344 5.045415 4.494906 5.045337 4.494213 6.409481 5.811709 6.409423 5.811177 6.992346 6.368899 1.408058 0.000000 5.588146 6.560102 3.348018 4.488961 2.706945 3.446172 2.165242 3.770228 1.088722 4.853403 3.421441 3.612515 2.161844 5.623844 3.891641 4.601291 3.412132 5.517135 4.373139 4.857757 0.000000 6.559990 5.588237 4.488757 3.348073 3.446025 2.706964 3.769924 2.165247 4.853245 1.088723 3.611927 3.421442 5.623601 2.161841 4.600705 3.891636 5.516714 3.412127 4.857612 4.373107 5.362304 0.000000 5.585622 6.560206 3.346316 4.490037 2.706969 3.447718 2.165239 3.773170 3.421441 3.614158 1.088725 4.857853 3.891640 4.603778 2.161851 5.628637 3.412135 5.521110 4.371748 4.857606 4.319990 3.180441 0.000000 6.560357 5.585518 4.490256 3.346302 3.447869 2.706966 3.773465 2.165239 3.614726 3.421441 4.857999 1.088724 4.604335 3.891641 5.628861 2.161847 5.521503 3.412132 4.857778 4.371825 3.181199 4.319993 5.367081 0.000000 7.653706 8.944120 5.356713 6.701726 4.649004 5.464761 3.406173 5.374141 2.157027 6.053192 3.892110 5.116062 1.089163 6.444347 3.410644 5.577800 2.160281 6.225771 6.580443 7.170534 2.488082 6.566059 4.980784 4.954481 0.000000 8.944043 7.653760 6.701593 5.356754 5.464672 4.649018 5.373937 3.406179 6.053167 2.157029 5.115554 3.892110 6.444231 1.089163 5.577234 3.410641 6.225411 2.160278 7.170439 6.580428 6.566221 2.488081 4.953816 4.980785 7.195766 0.000000 7.651898 8.944206 5.355673 6.702447 4.649026 5.465731 3.406177 5.376184 3.892114 5.115918 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1.095386 8.523789 2.180850 8.152329 6.200266 7.215478 5.016463 5.051283 2.513326 8.331985 4.348650 6.881845 0.000000 9.091898 7.008009 7.091510 4.903157 5.966111 4.682242 6.447784 3.447785 5.955479 3.922148 7.768874 2.172487 6.916645 3.440949 8.523382 1.095382 8.151225 2.180830 7.216139 6.201338 5.048077 5.016401 8.332218 2.513429 6.879074 4.348628 9.558447 0.000000 8.647678 10.006169 6.121892 7.673703 5.423476 6.404767 3.938185 6.473249 3.442655 5.904002 3.441706 7.544698 2.181945 6.522864 2.182201 8.031137 1.095613 7.571761 7.435055 8.125715 4.341667 5.275962 4.352901 8.176527 2.514373 6.433066 2.515318 8.961923 0.000000 10.006917 8.648591 7.673434 6.122213 6.404140 5.423366 6.472621 3.938121 5.902304 3.442571 7.544968 3.441725 6.521572 2.181914 8.031698 2.182190 7.571645 1.095618 8.125789 7.435413 5.272855 4.341562 8.177319 4.352943 6.430915 2.514341 8.963093 2.515247 8.219392 0.000000 0.2820474 0.1467855 0.1024452 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8851 LenP2D= 29104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 8.59D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -750.703364204817 -750.770403630375 -0.067039425558 -750.903623326171 -0.133219695796 -750.663752400202 0.239870925969 -750.909090386259 -0.245337986057 -750.935698292465 -0.026607906205 -750.936333007772 -0.000634715308 -750.936344111445 -0.000011103673 -750.936345886548 -0.000001775103 -750.936345956238 -0.000000069690 -750.936345971335 -0.000000015098 -750.936345972357 -0.000000001021 -750.936345972550 -0.000000000193 -750.936345972504 0.000000000045 -750.936345973 14 7.304165024662e+02 -4.397319349768e+03 1.584576961877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 939524096 MDV= 632987090 LenX= 632987090 LenY= 632937365 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.48090019e+00 -2.20109914e-03 -4.66311374e-04 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 35 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.044630770 -0.014076527 0.000012885 0.044592780 0.014207103 0.000017235 -0.017072750 0.007835148 0.000000722 -0.017053312 -0.007888277 -0.000013384 -0.000513968 0.003516941 0.000019064 -0.000500727 -0.003518561 -0.000002492 0.007522235 0.005508146 -0.000005215 0.007540752 -0.005483465 0.000003623 0.001346985 0.000839782 -0.004198338 0.001352131 -0.000842006 0.004198056 0.001361510 0.000819578 0.004202787 0.001370687 -0.000817322 -0.004203213 -0.004044805 -0.002953228 -0.009386530 -0.004061627 0.002941260 0.009384422 -0.004038204 -0.002974030 0.009384010 -0.004045471 0.002967648 -0.009386415 -0.008998904 -0.005353792 -0.000004654 -0.009016238 0.005323995 -0.000000556 -0.016743915 0.001378654 -0.000006219 -0.016740443 -0.001421870 -0.000012544 0.002162431 0.001457988 -0.003789508 0.002164200 -0.001451584 0.003790647 0.002164533 0.001448114 0.003789652 0.002171048 -0.001440677 -0.003788763 -0.001918782 -0.001222596 -0.003745376 -0.001924161 0.001216091 0.003744448 -0.001916699 -0.001230091 0.003743400 -0.001918547 0.001225547 -0.003745105 -0.003932123 -0.002372736 -0.000001829 -0.003939385 0.002360767 -0.000000812 0.044630770 0.008696395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.967789648621 -750.967976823170 -0.000187174549 -750.967976465672 0.000000357498 -750.967977787369 -0.000001321696 -750.967978134697 -0.000000347328 -750.967978168175 -0.000000033478 -750.967978170048 -0.000000001873 -750.967978170424 -0.000000000376 -750.967978170461 -0.000000000037 -750.967978170472 -0.000000000011 -750.967978170 10 7.295140039902e+02 -4.353888626990e+03 1.563272128348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 939524096 MDV= 632987090 LenX= 632987090 LenY= 632937365 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.045144 -14.045129 -10.016223 -10.015974 -9.985680 -9.985457 -9.936658 -9.936649 -9.922831 -9.922821 -9.922397 -9.922388 -9.920673 -9.920666 -9.919941 -9.919923 -9.919154 -9.919130 -0.946671 -0.873995 -0.806701 -0.791429 -0.780606 -0.752710 -0.732780 -0.703529 -0.690864 -0.688337 -0.673758 -0.620673 -0.615519 -0.564510 -0.557992 -0.555120 -0.547666 -0.505891 -0.491801 -0.482464 -0.447025 -0.437707 -0.430639 -0.420047 -0.409389 -0.408381 -0.403086 -0.394708 -0.386876 -0.386455 -0.373524 -0.353893 -0.344016 -0.330644 -0.324702 -0.323595 -0.316816 -0.313912 -0.306870 -0.278906 -0.277338 -0.268749 -0.252782 -0.249774 -0.244776 -0.241667 -0.236703 -0.234544 -0.214466 -0.108109 -0.105842 -0.071424 -0.055698 -0.051288 -0.044588 -0.038485 -0.034434 0.036894 0.037681 0.045950 0.049785 0.064881 0.070042 0.073641 0.085174 0.090185 0.094394 0.096857 0.118880 0.122123 0.128264 0.129089 0.135880 0.138174 0.145693 0.165813 0.168352 0.180033 0.188466 0.194649 0.201553 0.203129 0.206646 0.217276 0.231557 0.237254 0.251724 0.254285 0.255543 0.269785 0.276552 0.278884 0.289039 0.300673 0.301985 0.310756 0.311873 0.319789 0.327548 0.338716 0.343158 0.344737 0.346620 0.351481 0.357372 0.358846 0.360913 0.362054 0.369990 0.374665 0.382660 0.384461 0.388111 0.393787 0.400171 0.407227 0.410188 0.421918 0.426149 0.426929 0.434022 0.435972 0.437674 0.461563 0.463074 0.469622 0.473315 0.482331 0.482761 0.493778 0.503408 0.504152 0.513874 0.541019 0.541990 0.560811 0.567803 0.583043 0.590650 0.609068 0.612217 0.619365 0.630496 0.638010 0.656267 0.660311 0.675200 0.685052 0.697283 0.712169 0.716394 0.767050 0.779422 0.800285 0.803582 0.830185 0.872826 0.884774 0.902202 0.921500 0.933434 0.943175 0.944680 0.966582 0.988946 0.998412 0.998963 1.034292 1.053570 1.090687 1.111624 1.118161 1.160039 1.180665 1.187860 1.223950 1.258227 1.265753 1.323338 1.331186 1.361714 1.478122 1.490197 1.512941 7.030486 8.729909 22.254498 22.338584 22.409778 22.484574 22.541949 22.542250 22.560948 22.587298 22.590940 22.627577 22.664843 22.669329 22.683463 22.702718 22.765272 22.766438 31.472735 31.550020 22.043466 22.045013 15.957996 15.956195 15.954589 15.953489 15.953034 15.953935 15.953931 15.954230 15.955877 15.956066 15.955644 15.955861 15.955425 15.955527 15.954432 15.954501 1.784843 2.079595 1.409377 1.498098 1.167224 0.747380 1.292445 1.606524 1.596470 1.623315 1.634333 1.697037 1.671644 1.448640 1.482174 1.552141 1.588920 1.551662 1.093476 1.104705 1.225413 1.412118 1.170683 1.256910 1.436185 1.329646 1.233897 1.255605 1.182879 1.192645 1.312222 1.106280 1.019801 1.257334 1.413680 1.429795 1.314987 1.364555 1.092128 1.636690 0.765366 0.848956 1.000957 1.158300 1.001767 1.164573 1.181889 1.711497 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2.738209 2.877054 2.883169 2.944078 2.639778 2.856990 2.947104 2.648812 3.085730 3.037242 2.975108 2.621347 2.609002 2.593984 3.103003 2.550810 3.021246 2.756756 2.695266 3.750246 2.892097 2.752415 3.014420 2.921204 4.103587 3.232676 3.654992 57.406772 57.407950 57.405200 57.414417 57.405706 57.405973 57.402332 57.402861 57.383335 57.404106 57.394332 57.396234 57.399204 57.387149 57.380840 57.380526 80.069847 80.062618 7.295140039902D+02 PT6888.300S Sat Mar 3 14:31:41 2018 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 Br Br N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.087523 0.087529 0.135543 0.135537 -0.096990 -0.096982 0.385445 0.385448 -0.379302 -0.379289 -0.379429 -0.379439 -0.230693 -0.230699 -0.230686 -0.230682 -0.239236 -0.239232 -0.234382 -0.234380 0.239140 0.239133 0.239229 0.239234 0.234296 0.234297 0.234294 0.234294 0.235241 0.235240 0.00000 -9.98546 -9.93666 -9.93665 -9.92283 -9.92282 -9.92240 -9.92239 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0.51537 0.25173 0.51537 0.25172 0.51532 0.25193 0.51532 0.25193 0.51533 0.25084 0.51533 0.25085 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 Br Br N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.062681 0.062718 0.055697 0.055793 0.000997 0.000864 0.308427 0.308283 -0.365612 -0.365527 -0.362226 -0.362376 -0.226548 -0.226511 -0.233893 -0.233857 -0.237550 -0.237526 -0.228335 -0.228378 0.260727 0.260736 0.266246 0.266203 0.232901 0.232912 0.232752 0.232754 0.233827 0.233822 0.00000 -1.84665619e+00 -4.84101666e-03 -2.18905326e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6937 -0.0123 -0.0056 4.6938 -131.2476 -128.0825 -129.6609 -0.0133 0.0107 -5.4277 -1.5840 1.5812 0.0028 -0.0133 0.0107 -5.4277 -282.2800 -1.5045 -0.5187 -132.1595 -0.1700 -0.2522 -82.8184 -0.3072 -0.2059 3.5735 -6139.8190 -3460.9411 -761.3493 -5.1119 -4.3800 -3.1301 285.4193 -4.4158 429.1875 -1486.9051 -1168.8348 -664.2702 144.7033 -0.9354 -1.5595 0 -750.9679782 7.258E-9 1.272E-4 -1.1776389,1.1755776,0.0020614,-0.0098537,0.007943,-4.0353351 C01 [X(C16H10Br2N2)] -1.8466562 -0.004841 -0.0021891 @ 0.000015818 -0.000026274 0.000037662 0.000031401 0.000049301 -0.000028699 0.000109512 0.000441554 -0.000159656 0.000123507 -0.000419277 0.000211920 -0.000063762 -0.000617514 0.000077158 -0.000140530 0.000578185 -0.000192571 0.000059019 -0.000038124 0.000013398 0.000038117 0.000051105 0.000144171 -0.000006670 0.000093799 -0.000032859 0.000004340 -0.000076279 -0.000003940 0.000037339 0.000057590 0.000081687 0.000032997 -0.000074559 -0.000113364 -0.000020490 -0.000048206 0.000033495 -0.000011695 0.000042247 -0.000026252 -0.000009344 -0.000034448 0.000008611 -0.000016014 0.000032885 0.000001104 0.000050029 0.000012793 -0.000070481 0.000047365 0.000011555 0.000045735 -0.000132653 -0.000164392 0.000014241 -0.000142539 0.000130421 -0.000042078 0.000010660 -0.000065796 0.000006161 0.000019222 0.000055299 -0.000001564 -0.000017169 -0.000006022 -0.000053059 -0.000013426 0.000015181 0.000053452 0.000011097 -0.000016188 0.000004270 0.000011562 0.000012323 -0.000006383 -0.000011670 0.000012145 -0.000018037 -0.000006336 -0.000007648 0.000018367 -0.000005589 0.000027228 0.000008994 -0.000004098 -0.000028883 -0.000011485 379.99259999999975 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266776 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H10Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.99259999999975 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7849.inp" -scrdir="/scratch/" chk=000266776-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 000266776 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 79 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000636 0.000139 0.029547 0.012485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.277163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.1344653838 222 510 222 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 30 30 30 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 0 379.99259999999975 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572340 0.000000 2.834580 4.200051 0.000000 4.200299 2.834550 2.747029 0.000000 4.144461 4.697881 1.373081 2.413408 0.000000 4.697966 4.144319 2.413308 1.373041 1.443336 0.000000 5.230525 6.139803 2.425532 3.802482 1.486212 2.610680 0.000000 6.140256 5.230670 3.802421 2.425616 2.610421 1.486168 3.220017 0.000000 6.468057 6.899099 3.668300 4.399482 2.537497 3.148455 1.422066 3.258066 0.000000 6.899251 6.467929 4.399179 3.668031 3.147954 2.537135 3.258498 1.422138 3.215934 0.000000 5.341225 6.996812 2.865457 4.919362 2.510754 3.825411 1.421446 4.484369 2.450147 4.273167 0.000000 6.997645 5.342082 4.919408 2.866128 3.825197 2.511011 4.483835 1.421385 4.271967 2.450184 5.820859 0.000000 7.566305 8.270543 4.818485 5.807472 3.826011 4.541647 2.456672 4.514746 1.409786 4.183375 2.823730 5.469647 0.000000 8.270898 7.566570 5.807151 4.818450 4.541059 3.825758 4.514744 2.456731 4.182638 1.409764 5.470564 2.823838 4.890809 0.000000 6.633968 8.354521 4.243190 6.210756 3.809748 5.033927 2.458148 5.462771 2.826825 5.036280 1.409977 6.745702 2.446579 6.022542 0.000000 8.355471 6.635124 6.210694 4.243842 5.033511 3.809877 5.462006 2.458061 5.034540 2.826776 6.745630 1.409992 6.021077 2.446615 7.505848 0.000000 7.646080 8.923922 5.056563 6.588893 4.327922 5.328626 2.842575 5.479522 2.450464 5.001266 2.448619 6.601287 1.415243 5.769404 1.414904 7.194309 0.000000 8.924596 7.646856 6.588635 5.056852 5.328026 4.327808 5.478959 2.842505 4.999720 2.450367 6.601578 2.448655 5.768325 1.415219 7.194886 1.414917 6.829333 0.000000 1.956625 2.982810 1.332271 2.383858 2.361946 2.756212 3.669456 4.219442 4.792081 5.070019 4.194801 5.088589 6.031824 6.436396 5.572639 6.452984 6.366050 7.035244 0.000000 2.982922 1.956541 2.383844 1.332295 2.756351 2.361872 4.219418 3.669547 5.070394 4.791757 5.088175 4.195479 6.436635 6.031739 6.452591 5.573356 7.035194 6.366360 1.428429 0.000000 6.732281 6.584174 4.002661 4.034500 2.765135 2.880697 2.185999 2.748539 1.094409 2.989096 3.445160 3.475995 2.170182 3.828617 3.921106 4.213979 3.438645 4.366587 4.915971 4.887907 0.000000 6.583904 6.731628 4.034084 4.002015 2.880239 2.764589 2.749931 2.186085 2.990360 1.094401 3.478183 3.445185 3.830773 2.170114 4.216975 3.921048 4.369550 3.438530 4.887145 4.915183 3.150898 0.000000 4.635524 6.740214 2.563042 4.964396 2.698349 4.062770 2.171274 4.923910 3.436402 4.782939 1.094607 6.294793 3.918057 6.051513 2.183047 7.303228 3.445304 7.204478 3.800034 4.895567 4.343079 3.930702 0.000000 6.741280 4.636795 4.964615 2.564164 4.062745 2.698838 4.923218 2.171222 4.781663 3.436443 6.294467 1.094608 6.050316 3.918166 7.302824 2.183103 7.203733 3.445363 4.896314 3.801170 3.928787 4.343108 6.703114 0.000000 8.520158 8.952102 5.769571 6.456042 4.705708 5.218536 3.446201 4.980534 2.171057 4.643776 3.919014 5.717368 1.095382 5.097228 3.440665 6.083410 2.180868 5.801667 6.921034 7.189595 2.491726 4.476577 5.013214 6.301975 0.000000 8.952295 8.520225 6.455660 5.769377 5.217938 4.705383 4.980833 3.446291 4.643441 2.171081 5.718707 3.919120 5.097809 1.095382 6.085551 3.440694 5.803480 2.180853 7.189181 6.920746 4.474820 2.491702 6.303533 5.013321 5.273196 0.000000 7.006344 9.090649 4.902221 7.091461 4.681974 5.966458 3.447858 6.448760 3.922201 5.957538 2.172460 7.769208 3.440951 6.918625 1.095386 8.523789 2.180849 8.152329 6.200266 7.215478 5.016464 5.051284 2.513327 8.331986 4.348650 6.881846 0.000000 9.091898 7.008010 7.091511 4.903157 5.966111 4.682242 6.447785 3.447785 5.955479 3.922149 7.768874 2.172487 6.916645 3.440950 8.523382 1.095382 8.151225 2.180830 7.216140 6.201339 5.048077 5.016401 8.332218 2.513430 6.879074 4.348628 9.558448 0.000000 8.647679 10.006169 6.121893 7.673704 5.423476 6.404767 3.938185 6.473249 3.442656 5.904001 3.441706 7.544698 2.181945 6.522864 2.182202 8.031138 1.095613 7.571761 7.435056 8.125715 4.341667 5.275962 4.352901 8.176527 2.514373 6.433066 2.515318 8.961923 0.000000 10.006916 8.648591 7.673434 6.122213 6.404140 5.423366 6.472621 3.938120 5.902305 3.442572 7.544968 3.441725 6.521572 2.181914 8.031698 2.182189 7.571644 1.095618 8.125789 7.435412 5.272855 4.341562 8.177319 4.352943 6.430914 2.514341 8.963093 2.515246 8.219392 0.000000 C16H10Br2N2 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 0 379.99259999999975 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:30BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s3;s2s4s19;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2820474 0.1467855 0.1024452 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= 9591 NPrTT= 48625 LenC2= 8851 LenP2D= 29104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 8.59D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -750.745930538821 -750.755769290535 -0.009838751713 -750.907930661266 -0.152161370731 -750.427432952273 0.480497708993 -750.913655643982 -0.486222691709 -750.967372665839 -0.053717021856 -750.967920321075 -0.000547655236 -750.968005064219 -0.000084743144 -750.968010791298 -0.000005727080 -750.968012375855 -0.000001584557 -750.968012515046 -0.000000139191 -750.968012524867 -0.000000009821 -750.968012527058 -0.000000002191 -750.968012527356 -0.000000000298 -750.968012527355 0.000000000002 -750.968012527352 0.000000000003 -750.968012527 16 7.295137040518e+02 -4.353887911698e+03 1.563271729736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 939524096 MDV= 632986730 LenX= 632986730 LenY= 632937005 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523570 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921775. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 9.53D+02 1.82D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 1.78D+02 2.36D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 1.91D+00 3.07D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 2.88D-03 8.05D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 1.06D-06 1.13D-04. 19 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 8.63D-11 1.66D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 7.66D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.308 -0.022 271.118 -0.016 19.753 113.275 672.458 -0.003 534.547 -0.002 72.488 206.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.800S Sat Mar 3 14:42:53 2018 -14.04515 -14.04514 -10.01623 -10.01598 -9.98568 -9.98546 -9.93666 -9.93665 -9.92284 -9.92282 -9.92240 -9.92239 -9.92067 -9.92067 -9.91995 -9.91993 -9.91916 -9.91913 -0.94667 -0.87400 -0.80670 -0.79144 -0.78061 -0.75271 -0.73278 -0.70353 -0.69086 -0.68834 -0.67376 -0.62068 -0.61552 -0.56451 -0.55799 -0.55512 -0.54767 -0.50589 -0.49181 -0.48247 -0.44703 -0.43771 -0.43064 -0.42005 -0.40939 -0.40838 -0.40309 -0.39471 -0.38687 -0.38645 -0.37353 -0.35390 -0.34402 -0.33065 -0.32470 -0.32360 -0.31682 -0.31391 -0.30687 -0.27891 -0.27734 -0.26875 -0.25278 -0.24978 -0.24478 -0.24166 -0.23670 -0.23455 -0.21446 -0.10811 -0.10584 -0.07143 -0.05570 -0.05129 -0.04459 -0.03849 -0.03443 0.03683 0.03767 0.04597 0.04979 0.06485 0.07002 0.07366 0.08518 0.09016 0.09437 0.09685 0.11887 0.12211 0.12825 0.12909 0.13587 0.13816 0.14568 0.16580 0.16832 0.18003 0.18846 0.19465 0.20154 0.20311 0.20661 0.21727 0.23153 0.23724 0.25169 0.25428 0.25553 0.26976 0.27651 0.27881 0.28902 0.30067 0.30195 0.31075 0.31186 0.31979 0.32755 0.33871 0.34316 0.34476 0.34660 0.35147 0.35736 0.35881 0.36091 0.36203 0.36997 0.37468 0.38266 0.38444 0.38809 0.39377 0.40018 0.40723 0.41014 0.42189 0.42615 0.42694 0.43404 0.43600 0.43769 0.46157 0.46308 0.46962 0.47330 0.48237 0.48277 0.49376 0.50338 0.50418 0.51384 0.54101 0.54199 0.56081 0.56781 0.58305 0.59066 0.60907 0.61221 0.61940 0.63050 0.63805 0.65626 0.66032 0.67518 0.68502 0.69727 0.71217 0.71639 0.76703 0.77942 0.80031 0.80358 0.83020 0.87281 0.88477 0.90219 0.92149 0.93342 0.94316 0.94467 0.96659 0.98894 0.99843 0.99893 1.03429 1.05359 1.09069 1.11160 1.11815 1.16001 1.18044 1.18785 1.22389 1.25820 1.26574 1.32331 1.33118 1.36171 1.47813 1.49018 1.51293 7.03045 8.72987 22.25449 22.33858 22.40977 22.48457 22.54194 22.54224 22.56094 22.58729 22.59094 22.62757 22.66484 22.66932 22.68346 22.70272 22.76527 22.76643 31.47272 31.55001 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 Br Br N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.062687 0.062725 0.055737 0.055831 0.000997 0.000865 0.308473 0.308325 -0.365755 -0.365647 -0.362222 -0.362376 -0.226519 -0.226486 -0.233898 -0.233858 -0.237555 -0.237528 -0.228357 -0.228400 0.260760 0.260760 0.266247 0.266206 0.232904 0.232916 0.232755 0.232754 0.233834 0.233827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br N N C C C C C C C C C C C C C C C C 0.062687 0.062725 0.055737 0.055831 0.000997 0.000865 0.308473 0.308325 -0.104995 -0.104888 -0.095975 -0.096170 0.006385 0.006430 -0.001144 -0.001103 -0.003721 -0.003701 -0.228357 -0.228400 0.00000 1.84674960e+00 1.78143083e-04 -1.69589132e-04 3.50308309e+02 -2.20526999e-02 2.71118237e+02 -1.62588356e-02 1.97528105e+01 1.13274735e+02 -4.5965 -0.0005 -0.0003 -0.0001 4.5371 5.8541 22.7350 48.3582 49.3325 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 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 22.7326 48.3338 49.3247 61.0630 77.8076 85.3805 111.9686 159.7735 175.1832 209.5621 215.2149 230.9607 241.3292 300.2373 359.8411 380.4591 402.8900 406.7926 443.4209 468.4949 502.3490 541.0868 594.5265 606.0726 615.0888 619.6343 642.2166 643.1323 695.0185 699.8522 702.9191 747.8916 775.0677 790.8271 835.1812 854.5868 855.8776 933.0053 935.0299 955.0030 983.0904 984.1210 989.1703 989.2922 1000.8826 1001.1289 1014.8380 1028.2077 1053.3271 1083.6255 1084.8601 1164.5942 1171.2566 1175.2893 1175.9960 1193.2735 1194.7471 1283.3943 1318.3520 1320.9689 1339.0732 1352.5132 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