Gaussian 09 GINC-KIMIK2023 CBGUSER 000036751 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.0751999999998 0 1 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12170.inp" -scrdir="/scratch/" chk=000036751.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036751 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 12 4 6 8 5 6 9 7 10 7 11 12 13 14 18 15 19 16 20 17 21 22 23 24 25 26 16 27 17 28 29 30 1.9409 1.4121 1.4049 1.4048 1.4122 1.4048 1.4048 1.4049 1.4048 1.4048 1.4047 1.505 1.5049 1.3951 1.0842 1.3949 1.0842 1.3951 1.0845 1.395 1.0846 1.0917 1.0917 1.0945 1.0929 1.093 1.3912 1.0862 1.3913 1.0862 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 2 2 7 3 3 7 2 2 3 4 4 5 2 2 14 3 3 15 4 4 16 5 5 17 1 1 1 6 6 22 7 7 7 24 24 25 8 8 16 9 9 17 10 10 14 11 11 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 6 9 9 7 10 10 7 11 11 3 12 12 5 13 13 14 18 18 15 19 19 16 20 20 17 21 21 6 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 14 29 29 15 30 30 119.3081 119.2613 121.4306 119.303 119.2613 121.4357 119.3045 119.2835 121.412 119.3086 119.2728 121.4186 121.3889 119.3002 119.3109 121.387 119.3009 119.3121 120.7418 123.74 115.5059 120.7479 123.7323 115.5077 120.7365 123.4922 115.7467 120.739 123.4945 115.7414 109.1711 107.765 107.7571 114.4404 114.4271 102.8297 110.2466 113.2218 113.244 109.1396 109.1419 101.465 119.9928 120.0347 119.9715 119.9866 120.0371 119.9752 119.9841 120.0307 119.9834 119.9923 120.031 119.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 8 8 4 4 8 8 4 4 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 10 10 2 2 7 7 3 3 11 11 3 3 7 7 2 2 2 3 3 3 4 4 4 5 5 5 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 10 7 10 3 12 3 12 14 18 14 18 7 11 7 11 2 12 2 12 15 19 15 19 5 13 5 13 16 20 16 20 4 13 4 13 17 21 17 21 1 22 23 1 22 23 24 25 26 24 25 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 10 29 10 29 11 30 11 30 -0.0233 179.9913 179.9932 0.0078 -0.0107 -179.9773 179.9724 0.0058 0.0164 178.6817 -179.9667 -1.3015 -0.0159 179.9763 179.9737 -0.0341 0.0305 179.9971 -179.9589 0.0077 0.0054 -178.6721 179.9947 1.3173 0.038 -179.9823 -179.977 0.0028 -0.0184 -178.1323 179.9965 1.8826 -0.0182 -179.998 179.9898 0.01 0.0409 178.1365 -179.9671 -1.8714 89.9959 -30.8566 -149.1708 -89.9715 149.176 30.8619 -89.9262 32.6572 147.4716 90.054 -147.3626 -32.5482 -0.0304 179.6073 -178.8006 0.8371 0.0174 -179.6123 178.7988 -0.831 0.0047 -179.5086 178.2585 -1.2549 -0.0183 179.5039 -178.2553 1.2669 0.0197 179.5332 -179.6183 -0.1047 -0.011 -179.5335 179.619 0.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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= 8128 NPrTT= 41136 LenC2= 7653 LenP2D= 25968. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.80D-05 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.00701 0.01423 0.01560 0.01687 0.01982 0.02002 0.02003 0.02006 0.02010 0.02028 0.02086 0.02089 0.02090 0.02091 0.02094 0.02142 0.02167 0.02169 0.02172 0.02178 0.02185 0.02188 0.05445 0.06911 0.07027 0.07072 0.11891 0.15451 0.15984 0.15990 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16003 0.16005 0.16145 0.16408 0.21797 0.22000 0.22001 0.22432 0.22580 0.24449 0.24513 0.24904 0.24952 0.24977 0.24995 0.25028 0.31167 0.32016 0.34282 0.34476 0.34526 0.34619 0.34924 0.35252 0.35257 0.35265 0.35379 0.35450 0.35477 0.35492 0.35579 0.37564 0.40382 0.41170 0.41498 0.41840 0.43819 0.44294 0.44607 0.44793 0.45387 0.45773 0.45790 0.45795 0.45950 0.46750 0.51952 RFO step: Lambda=-8.62473397D-06. 1 2 3 0.00184744 0.00000445 0.00000000 0.00000338 0.00000221 0.00000221 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 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.95594 2.76335 2.70755 2.72673 2.76338 2.70762 2.72677 2.70499 2.73088 2.70493 2.73086 2.81390 2.87367 2.62728 2.06697 2.62728 2.06695 2.62641 2.06599 2.62639 2.06600 2.07165 2.07163 2.09462 2.08066 2.08063 2.70997 2.06998 2.70997 2.06998 2.06990 2.06990 2.09436 2.06460 2.12418 2.09433 2.06453 2.12427 2.10046 2.06045 2.12223 2.10047 2.06049 2.12217 2.08638 2.09816 2.09837 2.08298 2.09997 2.09998 2.12422 2.08387 2.07417 2.12424 2.08391 2.07411 2.12670 2.08133 2.07493 2.12670 2.08132 2.07493 1.98113 1.78245 1.78248 1.98930 1.98937 1.91781 1.94457 1.95136 1.95144 1.87428 1.87427 1.86334 2.09654 2.09606 2.09046 2.09655 2.09606 2.09046 2.09376 2.09879 2.09054 2.09375 2.09878 2.09056 0.01396 -3.13785 -3.11699 0.01439 -0.10506 3.01121 3.02551 -0.14140 -0.01250 3.08226 3.13993 -0.04849 -0.01394 3.13780 3.11689 -0.01455 0.10505 -3.01122 -3.02540 0.14151 0.01261 -3.08211 -3.13994 0.04853 0.07704 -3.08875 -3.05398 0.06342 -0.00577 -3.12403 3.12547 0.00722 -0.07705 3.08874 3.05403 -0.06336 0.00588 3.12413 -3.12544 -0.00718 1.58374 -0.44737 -2.66824 -1.58334 2.66873 0.44786 -1.55703 0.54044 2.62866 1.56013 -2.62559 -0.53737 0.00140 3.12633 -3.09361 0.03131 -0.00140 -3.12634 3.09358 -0.03136 -0.00541 -3.13200 3.11293 -0.01366 0.00542 3.13197 -3.11291 0.01363 0.00776 3.13442 -3.11722 0.00944 -0.00783 -3.13445 3.11716 -0.00946 0.00056 -0.00062 0.00015 -0.00045 -0.00062 0.00009 -0.00048 0.00001 -0.00044 0.00007 -0.00042 -0.00040 -0.00007 0.00030 -0.00009 0.00029 -0.00007 0.00028 -0.00008 0.00029 -0.00009 0.00002 0.00003 -0.00019 0.00008 0.00006 -0.00050 -0.00002 -0.00050 -0.00002 -0.00002 -0.00002 -0.00007 0.00018 -0.00011 -0.00004 0.00022 -0.00018 -0.00006 0.00017 -0.00011 -0.00009 0.00013 -0.00004 0.00010 0.00000 -0.00010 0.00017 -0.00015 -0.00002 -0.00018 0.00030 -0.00012 -0.00018 0.00029 -0.00010 -0.00018 0.00033 -0.00015 -0.00017 0.00034 -0.00017 -0.00015 -0.00009 -0.00009 0.00024 0.00022 -0.00019 -0.00004 0.00004 0.00006 0.00005 0.00005 -0.00017 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00006 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00008 -0.00006 -0.00001 0.00005 -0.00009 -0.00003 0.00003 -0.00011 0.00004 0.00010 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00430 -0.00125 -0.00012 -0.00044 -0.00125 -0.00009 -0.00043 -0.00043 -0.00042 -0.00046 -0.00044 -0.00147 -0.00043 0.00016 -0.00007 0.00016 -0.00008 0.00010 -0.00002 0.00010 -0.00001 -0.00009 -0.00010 -0.00018 0.00000 0.00001 -0.00019 -0.00013 -0.00019 -0.00013 -0.00014 -0.00014 -0.00011 0.00046 -0.00036 -0.00014 0.00043 -0.00029 -0.00015 0.00037 -0.00022 -0.00012 0.00040 -0.00029 -0.00012 0.00001 0.00011 0.00018 -0.00006 -0.00016 -0.00052 0.00032 0.00019 -0.00051 0.00034 0.00016 -0.00049 0.00050 -0.00001 -0.00050 0.00049 0.00001 -0.00018 -0.00204 -0.00202 0.00139 0.00142 0.00075 0.00046 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0.00021 -0.00088 0.00004 -0.00088 0.00004 0.00006 0.00007 -0.00012 0.00041 -0.00028 0.00006 0.00061 -0.00066 -0.00009 0.00039 -0.00029 -0.00028 0.00018 0.00011 0.00044 0.00004 -0.00055 0.00053 -0.00054 0.00015 -0.00055 0.00145 -0.00093 -0.00059 0.00134 -0.00077 -0.00055 0.00156 -0.00105 -0.00050 0.00166 -0.00119 -0.00075 -0.00071 -0.00079 0.00126 0.00107 -0.00050 -0.00010 0.00018 0.00041 0.00036 0.00046 -0.00133 0.00016 -0.00023 0.00008 0.00011 -0.00022 0.00011 0.00015 -0.00027 0.00012 0.00019 -0.00028 0.00009 -0.00069 0.00137 -0.00171 0.00035 0.00397 0.00072 0.00503 0.00179 0.00130 0.00062 0.00026 -0.00043 0.00061 -0.00121 0.00195 0.00013 -0.00393 -0.00069 -0.00532 -0.00209 -0.00162 -0.00103 -0.00025 0.00034 -0.00263 0.00379 -0.00476 0.00165 -0.00179 -0.00018 0.00029 0.00190 0.00267 -0.00374 0.00456 -0.00185 0.00147 -0.00014 -0.00037 -0.00199 0.00104 0.00162 0.00023 -0.00221 -0.00164 -0.00302 -0.00367 -0.00317 -0.00446 0.00281 0.00332 0.00202 -0.00154 -0.00102 -0.00092 -0.00040 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2.12566 2.08339 2.07387 2.12570 2.08347 2.07375 1.98021 1.77970 1.77967 1.99194 1.99185 1.91804 1.94493 1.95125 1.95153 1.87503 1.87510 1.86137 2.09675 2.09605 2.09026 2.09672 2.09606 2.09028 2.09403 2.09869 2.09037 2.09406 2.09867 2.09036 0.01370 -3.13679 -3.11787 0.01483 -0.10436 3.00925 3.02686 -0.14271 -0.01178 3.08204 3.14001 -0.04935 -0.01374 3.13689 3.11798 -0.01457 0.10438 -3.00923 -3.02700 0.14257 0.01161 -3.08225 -3.14003 0.04930 0.07684 -3.08427 -3.05554 0.06654 -0.00708 -3.12370 3.12551 0.00888 -0.07682 3.08429 3.05541 -0.06666 0.00689 3.12351 -3.12554 -0.00893 1.58459 -0.44414 -2.66997 -1.58516 2.66929 0.44346 -1.55973 0.53887 2.62457 1.56216 -2.62242 -0.53672 0.00037 3.12514 -3.09378 0.03099 -0.00037 -3.12510 3.09381 -0.03092 -0.00438 -3.13103 3.11238 -0.01428 0.00439 3.13109 -3.11236 0.01434 0.00791 3.13464 -3.11691 0.00982 -0.00783 -3.13460 3.11696 -0.00982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000161 0.008748 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059214e-05 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 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 12 4 6 8 5 6 9 7 10 7 11 12 13 14 18 15 19 16 20 17 21 22 23 24 25 26 16 27 17 28 29 30 2.0934 1.4623 1.4328 1.4429 1.4623 1.4328 1.4429 1.4314 1.4451 1.4314 1.4451 1.4891 1.5207 1.3903 1.0938 1.3903 1.0938 1.3898 1.0933 1.3898 1.0933 1.0963 1.0963 1.1084 1.101 1.101 1.4341 1.0954 1.4341 1.0954 1.0953 1.0953 -DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-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 4 4 6 5 5 6 2 2 7 3 3 7 2 2 3 4 4 5 2 2 14 3 3 15 4 4 16 5 5 17 1 1 1 6 6 22 7 7 7 24 24 25 8 8 16 9 9 17 10 10 14 11 11 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 6 9 9 7 10 10 7 11 11 3 12 12 5 13 13 14 18 18 15 19 19 16 20 20 17 21 21 6 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 14 29 29 15 30 30 119.9977 118.2926 121.7067 119.996 118.2891 121.7119 120.3474 118.0554 121.5945 120.3483 118.0574 121.5916 119.5408 120.2157 120.2275 119.3462 120.3192 120.32 121.7088 119.3971 118.8409 121.7102 119.399 118.8375 121.851 119.2512 118.8846 121.8511 119.2509 118.8847 113.5106 102.127 102.1287 113.9785 113.9827 109.8823 111.4157 111.8046 111.809 107.3884 107.3875 106.7614 120.1229 120.0954 119.7748 120.1232 120.0955 119.7744 119.9634 120.2517 119.7794 119.9629 120.2512 119.7803 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 8 8 4 4 8 8 4 4 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 10 10 2 2 7 7 3 3 11 11 3 3 7 7 2 2 2 3 3 3 4 4 4 5 5 5 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 10 7 10 3 12 3 12 14 18 14 18 7 11 7 11 2 12 2 12 15 19 15 19 5 13 5 13 16 20 16 20 4 13 4 13 17 21 17 21 1 22 23 1 22 23 24 25 26 24 25 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 10 29 10 29 11 30 11 0.7997 -179.7853 -178.5902 0.8248 -6.0196 172.5297 173.349 -8.1017 -0.7163 176.6006 179.9047 -2.7784 -0.7986 179.7828 178.5848 -0.8339 6.0191 -172.5301 -173.3427 8.1082 0.7226 -176.5918 -179.9052 2.7805 4.4139 -176.9725 -174.98 3.6336 -0.3308 -178.9937 179.0765 0.4136 -4.4144 176.972 174.9833 -3.6303 0.3366 178.9994 -179.0744 -0.4116 90.7417 -25.6323 -152.879 -90.719 152.907 25.6603 -89.2111 30.9649 150.611 89.389 -150.435 -30.789 0.0804 179.1255 -177.251 1.7941 -0.0802 -179.1258 177.2488 -1.7968 -0.3099 -179.4502 178.3578 -0.7825 0.3107 179.4487 -178.3568 0.7812 0.4448 179.5892 -178.6033 0.5411 -0.4487 -179.5908 178.6 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.0751999999998 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587433 0.000000 3.587252 2.450100 0.000000 4.780643 1.412099 2.827971 0.000000 4.780752 2.827897 1.412239 2.450100 0.000000 2.819657 1.404875 1.404802 2.431025 2.431020 0.000000 5.259467 2.431033 2.431058 1.404937 1.404767 2.787440 0.000000 3.736135 1.404802 3.739210 2.430380 4.232629 2.450600 3.710790 0.000000 3.735786 3.739267 1.404806 4.232707 2.430505 2.450600 3.710772 4.901200 0.000000 5.801541 2.430626 4.232672 1.404766 3.739029 3.710909 2.450400 2.785871 5.637442 0.000000 5.801640 4.232561 2.430583 3.739078 1.404731 3.710783 2.450300 5.637327 2.785769 4.900700 0.000000 1.940872 2.511602 2.511675 3.807198 3.807326 1.504997 4.292437 2.876207 2.876482 4.942006 4.942041 0.000000 6.690604 3.807141 3.807274 2.511589 2.511588 4.292353 1.504913 4.941746 4.941870 2.875824 2.876029 5.797350 0.000000 4.981303 2.433824 4.883912 2.808364 5.080944 3.724935 4.213245 1.395124 6.149154 2.412861 6.456251 4.270974 5.128621 0.000000 4.980987 4.883812 2.433724 5.080954 2.808464 3.724765 4.213175 6.148994 1.394922 6.456268 2.412873 4.271048 5.128807 7.317600 0.000000 5.886615 2.808686 5.081115 2.433721 4.883811 4.213503 3.724771 2.412974 6.456594 1.395117 6.148769 5.129066 4.270581 1.391238 7.448652 0.000000 5.886454 5.080878 2.808489 4.883710 2.433622 4.213233 3.724546 6.456330 2.412734 6.148641 1.395001 5.129031 4.270673 7.448511 1.391251 7.317400 0.000000 3.292742 2.200233 4.155039 3.438964 4.924459 2.755775 4.624256 1.084240 5.101765 3.867585 6.309280 2.570682 5.940321 2.103486 6.444246 3.362712 6.957694 0.000000 3.292030 4.155009 2.200106 4.924408 3.438992 2.755678 4.624143 5.101673 1.084177 6.309292 3.867427 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0.72136 0.72135 0.94815 0.88450 0.93013 0.23823 0.16323 0.24143 1.17437 0.81405 0.75505 0.52477 0.94578 0.92700 0.75486 0.12252 0.02785 0.23754 1.17437 0.81405 0.75505 0.52476 0.94581 0.92704 0.75486 0.12251 0.02781 0.23753 1.17437 0.81406 0.75427 0.52398 0.94474 0.92600 0.75844 0.12057 0.02483 0.23887 1.17437 0.81406 0.75426 0.52398 0.94473 0.92602 0.75843 0.12055 0.02477 0.23890 0.52227 0.22896 0.52230 0.22883 0.52187 0.23370 0.52185 0.23382 0.51653 0.17833 0.51652 0.17835 0.51078 0.24082 0.51635 0.24841 0.51635 0.24839 0.52076 0.24247 0.52073 0.24251 0.52090 0.24356 0.52085 0.24366 -0.0004 -2.1463 -1.4024 2.5638 -94.7484 -103.4434 -113.7815 0.0009 -0.0001 -8.0657 9.2427 0.5477 -9.7904 0.0009 -0.0001 -8.0657 -0.0084 -141.1732 -29.5488 -0.0027 -33.7231 -13.0414 -0.0047 -28.4924 -27.6659 0.0119 -2751.2116 -2703.5368 -303.3035 -0.0045 -0.0093 -0.0433 -166.6130 -0.0085 -92.8903 -893.2333 -645.1237 -481.9830 -59.7213 -0.0021 0.0042 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 0 272.0751999999998 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814787 0.000000 3.814716 2.475907 0.000000 5.115856 1.462303 2.873412 0.000000 5.115809 2.873399 1.462319 2.471057 0.000000 3.014391 1.432775 1.432809 2.507226 2.507248 0.000000 5.666320 2.510458 2.510458 1.431418 1.431389 2.901910 0.000000 3.885741 1.442924 3.807438 2.494098 4.314020 2.511572 3.809441 0.000000 3.885646 3.807485 1.442943 4.314044 2.494083 2.511681 3.809419 5.014204 0.000000 6.133907 2.492884 4.316776 1.445117 3.805790 3.808015 2.510933 2.825950 5.756643 0.000000 6.133874 4.316759 2.492919 3.805767 1.445109 3.808057 2.510866 5.756617 2.825942 5.016313 0.000000 2.093392 2.533277 2.533455 3.870145 3.870270 1.489051 4.385352 2.946462 2.946885 5.023033 5.023250 0.000000 7.150851 3.905809 3.905817 2.561081 2.561066 4.421264 1.520682 5.054446 5.054416 2.958417 2.958337 5.901682 0.000000 5.142261 2.474626 4.948464 2.868721 5.153358 3.785988 4.300015 1.390298 6.254829 2.445209 6.571492 4.334768 5.236080 0.000000 5.142179 4.948493 2.474660 5.153361 2.868701 3.786088 4.299966 6.254822 1.390299 6.571502 2.445195 4.335192 5.236013 7.416912 0.000000 6.156131 2.868422 5.157449 2.477861 4.947239 4.301188 3.786116 2.447573 6.572391 1.389834 6.257226 5.214930 4.347689 1.434055 7.555816 0.000000 6.156092 5.157457 2.868468 4.947228 2.477849 4.301267 3.786052 6.572379 2.447576 6.257229 1.389827 5.215270 4.347602 7.555814 1.434054 7.420045 0.000000 3.259858 2.197230 4.164332 3.487164 4.964845 2.746259 4.699137 1.093792 5.151689 3.918752 6.380487 2.589073 6.036841 2.143926 6.487223 3.433322 7.020766 0.000000 3.259746 4.164450 2.197260 4.964920 3.487161 2.746431 4.699149 5.151759 1.093782 6.380560 3.918731 2.589655 6.036835 6.487291 2.143882 7.020830 3.433290 5.054419 0.000000 7.116513 3.485691 4.966922 2.197185 4.162120 4.696731 2.742143 3.918890 6.380701 1.093273 5.153781 6.002444 2.578505 3.431667 7.020093 2.143556 6.489687 5.011248 7.118414 0.000000 7.116504 4.966886 3.485726 4.162075 2.197181 4.696757 2.742059 6.380667 3.918890 5.153759 1.093281 6.002621 2.578381 7.020074 3.431663 6.489670 2.143558 7.118344 5.011234 5.056720 0.000000 2.558970 2.711519 3.434775 4.130997 4.637009 2.178503 4.904611 2.623432 3.985721 5.062634 5.885330 1.096270 6.385770 3.929661 5.362843 4.995672 6.187079 2.016835 3.625474 6.104750 6.807879 0.000000 2.558989 3.434584 2.711935 4.636931 4.131361 2.178543 4.904750 3.985176 2.624313 5.885125 5.063180 1.096257 6.385927 5.362283 3.930568 6.186672 4.996430 3.624695 2.018000 6.807754 6.105241 1.794720 0.000000 7.429422 4.425445 4.426352 3.093289 3.094557 4.966071 2.184487 5.506797 5.508202 3.318941 3.321306 6.451287 1.108424 5.606795 5.608824 4.653566 4.656034 6.487644 6.488841 2.808753 2.811571 6.993934 6.994569 0.000000 7.714110 4.154294 4.650844 2.727645 3.435627 4.921360 2.183711 5.091188 5.896982 2.632011 3.973040 6.361009 1.101037 5.019636 6.188165 3.944703 5.353750 6.138687 6.827084 1.991369 3.590850 6.678555 6.911875 1.780540 0.000000 7.713669 4.651338 4.153946 3.436231 2.726984 4.921521 2.183754 5.897705 5.090466 3.974049 2.630380 6.361299 1.101022 6.189141 5.018436 5.354859 3.943095 6.827682 6.138111 3.591948 1.989014 6.912473 6.679013 1.780518 1.767409 0.000000 5.559447 3.465624 5.921693 3.963939 6.222825 4.668449 5.395118 2.158728 7.166110 3.432663 7.648249 4.966392 6.300621 1.095387 8.382556 2.194659 8.597272 2.467396 7.290807 4.327730 8.112832 4.388919 5.997971 6.637301 6.025275 7.263752 0.000000 5.559346 5.921731 3.465654 6.222830 3.963918 4.668558 5.395067 7.166110 2.158730 7.648258 3.432647 4.966871 6.300547 8.382559 1.095387 8.597273 2.194652 7.290744 2.467338 8.112847 4.327724 5.998647 4.389922 6.639437 7.262723 6.024001 9.312150 0.000000 7.147192 3.963710 6.227636 3.469574 5.921581 5.396484 4.669062 3.434571 7.649993 2.159937 7.170146 6.280446 4.972346 2.194672 8.598418 1.095343 8.387203 4.328511 8.114005 2.469828 7.295354 5.998539 7.260067 5.183753 4.398497 5.984635 2.522047 9.650808 0.000000 7.147162 6.227636 3.963754 5.921555 3.469557 5.396561 4.668983 7.649976 3.434579 7.170133 2.159924 6.280804 4.972229 8.598410 2.194680 8.387192 1.095342 8.113941 4.328477 7.295352 2.469818 7.260504 5.999337 5.186518 5.983399 4.396615 9.650802 2.522053 9.318718 0.000000 0.4191432 0.3265710 0.1910026 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= 194 194 194 194 194 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 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= 8128 NPrTT= 41136 LenC2= 7624 LenP2D= 25747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.01D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -629.781066511333 -629.873443185225 -0.092376673892 -630.023142774474 -0.149699589249 -630.006567559034 0.016575215440 -630.027697372954 -0.021129813920 -630.028851437163 -0.001154064209 -630.028869216464 -0.000017779301 -630.028878595945 -0.000009379481 -630.028878990860 -0.000000394914 -630.028879017164 -0.000000026304 -630.028879026397 -0.000000009233 -630.028879026855 -0.000000000458 -630.028879026883 -0.000000000028 -630.028879026861 0.000000000022 -630.028879027 14 6.190810554913e+02 -3.630682028594e+03 1.294825539961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 939524096 MDV= 749193440 LenX= 749193440 LenY= 749154190 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.55572600e-04 -8.44409857e-01 -5.51752561e-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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000004460 0.021599034 0.027913705 0.007926244 0.019954277 -0.003077782 -0.007930489 0.019845712 -0.003059882 0.010616443 -0.018046935 0.002558397 -0.010551233 -0.017880416 0.002527719 -0.000043506 0.026131169 -0.012510685 -0.000076290 -0.023344734 -0.000640116 -0.033762409 0.005856773 -0.000105563 0.033620836 0.005924326 -0.000136751 -0.034262185 -0.005970966 0.002757540 0.034246364 -0.006057974 0.002796310 0.000060564 -0.014937772 -0.027204060 0.000009399 -0.006848106 -0.007493024 0.004012079 0.027440127 -0.004437362 -0.003865652 0.027392285 -0.004392884 0.003668152 -0.027897332 0.004061200 -0.003494992 -0.027918248 0.004023284 0.005559725 0.005988462 -0.000212851 -0.005561593 0.006039171 -0.000217249 0.005616896 -0.005323588 0.000380741 -0.005622170 -0.005297731 0.000370847 -0.008644785 -0.001246970 0.002637343 0.008624279 -0.001247235 0.002641667 -0.000006486 -0.005274424 0.006819742 -0.009435575 0.000498606 0.001972419 0.009408096 0.000530772 0.002005948 -0.005033216 0.003956137 -0.000557172 0.004994873 0.003924624 -0.000550547 -0.005160727 -0.003909618 0.000567617 0.005091820 -0.003879427 0.000561450 0.034262185 0.012616236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.052473249749 -630.053069764719 -0.000596514970 -630.053051962951 0.000017801768 -630.053075812383 -0.000023849431 -630.053076635420 -0.000000823037 -630.053077123839 -0.000000488419 -630.053077138316 -0.000000014477 -630.053077141070 -0.000000002754 -630.053077141259 -0.000000000189 -630.053077141297 -0.000000000038 -630.053077141298 -0.000000000002 -630.053077141 11 6.178474227149e+02 -3.585227521209e+03 1.272704911259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 939524096 MDV= 749193440 LenX= 749193440 LenY= 749154190 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= 19503 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 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21532 0.76924 1.34870 1.19706 1.09374 0.55436 0.44402 0.35052 0.04106 0.02882 0.02376 1.17436 0.81373 0.75128 0.49211 0.92283 0.90786 0.76883 -0.05993 -0.24837 0.19865 1.17436 0.81373 0.75128 0.49218 0.92282 0.90784 0.76883 -0.05993 -0.24839 0.19863 1.17434 0.81376 0.74857 0.49314 0.92027 0.90569 0.78180 -0.05437 -0.30831 0.21453 1.17434 0.81376 0.74858 0.49308 0.92029 0.90570 0.78178 -0.05428 -0.30839 0.21459 1.17432 0.81379 0.74786 0.41686 0.91938 0.87681 0.80450 0.04915 -0.13738 0.20536 1.17440 0.81375 0.75285 0.44845 0.92123 0.89877 0.74470 0.15636 -0.08659 0.21669 1.17436 0.81397 0.75185 0.56074 0.91303 0.94485 0.76103 0.03951 0.17484 0.25181 1.17436 0.81397 0.75185 0.56074 0.91302 0.94486 0.76102 0.03945 0.17492 0.25182 1.17437 0.81397 0.75183 0.55774 0.91537 0.94086 0.75971 0.05844 0.19053 0.24790 1.17437 0.81397 0.75183 0.55768 0.91538 0.94085 0.75971 0.05866 0.19048 0.24784 1.17442 0.81405 0.71955 0.91670 0.98194 0.84448 0.77018 0.38159 0.12244 0.20258 1.17416 0.81429 0.71993 0.73631 0.94359 0.87198 0.92577 0.24084 0.15819 0.23264 1.17441 0.81409 0.75480 0.54279 0.94181 0.91351 0.74897 0.11554 0.02191 0.23883 1.17441 0.81409 0.75480 0.54277 0.94181 0.91351 0.74897 0.11552 0.02189 0.23883 1.17440 0.81410 0.75356 0.54137 0.94014 0.91200 0.75525 0.11344 0.01985 0.24167 1.17440 0.81410 0.75356 0.54139 0.94014 0.91201 0.75525 0.11346 0.01988 0.24169 0.51726 0.23235 0.51726 0.23229 0.51847 0.24575 0.51847 0.24592 0.51304 0.19167 0.51304 0.19162 0.50495 0.24963 0.51213 0.25395 0.51216 0.25395 0.51576 0.25137 0.51576 0.25137 0.51591 0.25331 0.51591 0.25331 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066606 0.278652 0.278669 0.310573 0.310575 0.129365 -0.040608 -0.385979 -0.386008 -0.410709 -0.410774 -0.927926 -0.817682 -0.266662 -0.266601 -0.265780 -0.265867 0.250388 0.250453 0.235774 0.235614 0.295292 0.295341 0.245417 0.233915 0.233886 0.232868 0.232867 0.230775 0.230779 0.00000 -2.23629802e-04 -1.31325822e+00 -5.49146266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -3.3380 -1.3958 3.6180 -93.0842 -107.7836 -114.6596 -0.0010 0.0001 -8.2861 12.0916 -2.6078 -9.4838 -0.0010 0.0001 -8.2861 -0.0062 -185.2699 -23.1692 -0.0082 -38.8370 -3.7001 -0.0058 -33.8679 -23.2679 0.0022 -2797.6609 -3127.4872 -264.7683 -0.0060 -0.0041 -0.0032 -136.6860 -0.0076 -73.8942 -961.2009 -657.2915 -528.5569 -49.2355 0.0044 0.0248 0 -630.0530771 5.267E-9 3.714E-4 8.9898351,-1.9388386,-7.0509965,-0.0007523,0.0000683,-6.1605239 C01[X(C16H13Br1)] -0.0002236 -1.3132582 -0.5491463 @ 0.000000452 0.000330519 0.000451464 -0.000669072 -0.000712260 0.000102904 0.000665333 -0.000695716 0.000112308 -0.000572224 0.000592940 -0.000020766 0.000574327 0.000598466 -0.000034106 0.000018199 0.000530624 0.000150760 -0.000012060 0.000072140 0.000184484 0.000975123 0.000278582 -0.000156792 -0.000993382 0.000283705 -0.000161967 0.000982565 -0.000303643 -0.000121291 -0.000964769 -0.000297420 -0.000117661 0.000008081 -0.001145445 -0.000519438 -0.000009664 0.000145024 0.000394962 -0.000273667 -0.000658781 0.000108191 0.000272896 -0.000662074 0.000106454 -0.000251371 0.000666063 -0.000054398 0.000252869 0.000665266 -0.000052179 -0.000202759 -0.000088920 0.000003687 0.000188711 -0.000076162 -0.000004237 -0.000226133 0.000085454 0.000028213 0.000238824 0.000102658 0.000030738 0.000043274 0.000196691 0.000012365 -0.000021930 0.000196601 0.000014258 -0.000002275 0.000096889 -0.000166333 0.000031361 -0.000090694 -0.000159890 -0.000053587 -0.000093489 -0.000158772 0.000023319 -0.000003788 0.000012360 -0.000023869 -0.000002528 0.000012615 0.000021586 -0.000005754 0.000001509 -0.000020160 -0.000004947 0.000000559 272.0751999999998 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036751 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0751999999998 0 1 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12644.inp" -scrdir="/scratch/" chk=000036751-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 000036751 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001133 0.000387 0.025507 0.005912 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.617994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.6221195511 197 455 197 58 58 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 0 272.0751999999998 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814787 0.000000 3.814716 2.475907 0.000000 5.115855 1.462302 2.873412 0.000000 5.115809 2.873399 1.462319 2.471057 0.000000 3.014391 1.432775 1.432809 2.507226 2.507248 0.000000 5.666320 2.510458 2.510457 1.431419 1.431389 2.901911 0.000000 3.885740 1.442924 3.807438 2.494098 4.314020 2.511572 3.809442 0.000000 3.885645 3.807485 1.442943 4.314044 2.494083 2.511681 3.809418 5.014204 0.000000 6.133906 2.492884 4.316776 1.445117 3.805789 3.808015 2.510934 2.825950 5.756643 0.000000 6.133874 4.316759 2.492919 3.805767 1.445110 3.808057 2.510865 5.756617 2.825941 5.016313 0.000000 2.093392 2.533277 2.533455 3.870144 3.870269 1.489051 4.385352 2.946462 2.946885 5.023033 5.023250 0.000000 7.150851 3.905809 3.905816 2.561081 2.561066 4.421264 1.520682 5.054447 5.054415 2.958417 2.958336 5.901682 0.000000 5.142261 2.474626 4.948464 2.868720 5.153357 3.785988 4.300016 1.390298 6.254829 2.445209 6.571492 4.334768 5.236080 0.000000 5.142178 4.948493 2.474660 5.153361 2.868700 3.786088 4.299965 6.254822 1.390299 6.571501 2.445195 4.335192 5.236012 7.416912 0.000000 6.156131 2.868422 5.157448 2.477860 4.947238 4.301187 3.786116 2.447573 6.572390 1.389834 6.257226 5.214930 4.347690 1.434056 7.555815 0.000000 6.156092 5.157457 2.868468 4.947229 2.477850 4.301268 3.786052 6.572379 2.447576 6.257229 1.389827 5.215271 4.347601 7.555814 1.434054 7.420045 0.000000 3.259858 2.197230 4.164332 3.487163 4.964845 2.746259 4.699137 1.093792 5.151688 3.918752 6.380487 2.589073 6.036841 2.143926 6.487222 3.433322 7.020766 0.000000 3.259746 4.164451 2.197260 4.964920 3.487161 2.746432 4.699149 5.151759 1.093783 6.380560 3.918731 2.589656 6.036835 6.487291 2.143881 7.020830 3.433290 5.054419 0.000000 7.116514 3.485691 4.966922 2.197185 4.162120 4.696731 2.742144 3.918891 6.380701 1.093274 5.153780 6.002444 2.578506 3.431668 7.020093 2.143557 6.489687 5.011249 7.118414 0.000000 7.116503 4.966886 3.485726 4.162075 2.197181 4.696757 2.742058 6.380667 3.918890 5.153760 1.093280 6.002621 2.578381 7.020074 3.431663 6.489670 2.143557 7.118344 5.011234 5.056720 0.000000 2.558969 2.711520 3.434776 4.130997 4.637010 2.178503 4.904611 2.623432 3.985721 5.062634 5.885330 1.096270 6.385771 3.929661 5.362843 4.995672 6.187080 2.016835 3.625475 6.104750 6.807879 0.000000 2.558989 3.434584 2.711936 4.636931 4.131361 2.178543 4.904750 3.985176 2.624313 5.885125 5.063181 1.096257 6.385927 5.362283 3.930568 6.186672 4.996431 3.624695 2.018001 6.807755 6.105241 1.794720 0.000000 7.429423 4.425445 4.426352 3.093290 3.094557 4.966072 2.184488 5.506798 5.508202 3.318942 3.321307 6.451287 1.108425 5.606796 5.608824 4.653566 4.656035 6.487645 6.488842 2.808753 2.811572 6.993935 6.994570 0.000000 7.714110 4.154294 4.650843 2.727645 3.435627 4.921360 2.183711 5.091188 5.896981 2.632012 3.973040 6.361008 1.101037 5.019637 6.188164 3.944703 5.353750 6.138687 6.827084 1.991369 3.590849 6.678555 6.911875 1.780540 0.000000 7.713668 4.651338 4.153945 3.436231 2.726984 4.921521 2.183754 5.897705 5.090465 3.974049 2.630379 6.361299 1.101022 6.189142 5.018436 5.354859 3.943094 6.827682 6.138110 3.591948 1.989014 6.912473 6.679013 1.780519 1.767409 0.000000 5.559447 3.465624 5.921693 3.963939 6.222825 4.668448 5.395119 2.158729 7.166110 3.432663 7.648250 4.966392 6.300622 1.095387 8.382556 2.194659 8.597272 2.467397 7.290807 4.327731 8.112833 4.388919 5.997972 6.637301 6.025275 7.263753 0.000000 5.559346 5.921731 3.465655 6.222831 3.963919 4.668558 5.395067 7.166110 2.158730 7.648258 3.432648 4.966871 6.300547 8.382560 1.095388 8.597273 2.194653 7.290745 2.467338 8.112847 4.327724 5.998648 4.389923 6.639439 7.262723 6.024001 9.312151 0.000000 7.147192 3.963709 6.227635 3.469573 5.921580 5.396483 4.669062 3.434571 7.649992 2.159937 7.170146 6.280446 4.972346 2.194673 8.598417 1.095343 8.387203 4.328511 8.114005 2.469828 7.295353 5.998539 7.260067 5.183753 4.398496 5.984635 2.522047 9.650808 0.000000 7.147161 6.227636 3.963753 5.921555 3.469557 5.396561 4.668982 7.649976 3.434578 7.170133 2.159924 6.280804 4.972228 8.598409 2.194679 8.387191 1.095341 8.113941 4.328476 7.295352 2.469818 7.260504 5.999337 5.186519 5.983399 4.396615 9.650802 2.522053 9.318717 0.000000 C16H13Br 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 0 272.0751999999998 AuxInfo=1/0/N:13,16,17,14,15,10,11,8,9,12,7,4,5,2,3,6,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s2;s3;s4;s5;s1s6;s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4191432 0.3265710 0.1910026 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= 8128 NPrTT= 41136 LenC2= 7624 LenP2D= 25747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.01D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -629.836684060829 -629.917518084954 -0.080834024125 -630.047240720499 -0.129722635545 -630.036939807010 0.010300913489 -630.051671391462 -0.014731584452 -630.052934677358 -0.001263285896 -630.053015339053 -0.000080661695 -630.053030981788 -0.000015642734 -630.053032273229 -0.000001291441 -630.053032292996 -0.000000019767 -630.053032306462 -0.000000013466 -630.053032306797 -0.000000000335 -630.053032306812 -0.000000000015 -630.053032307 13 6.178477910842e+02 -3.585228025262e+03 1.272705082319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212078. IVT= 137725 IEndB= 137725 NGot= 939524096 MDV= 749193116 LenX= 749193116 LenY= 749153866 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= 19503 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= 939523595 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194083432. 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= 19503 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= 8.67D-15 1.08D-09 XBig12= 1.08D+03 2.80D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.67D-15 1.08D-09 XBig12= 3.00D+02 3.31D+00. 90 vectors produced by pass 2 Test12= 8.67D-15 1.08D-09 XBig12= 1.39D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 8.67D-15 1.08D-09 XBig12= 7.59D-04 2.85D-03. 67 vectors produced by pass 4 Test12= 8.67D-15 1.08D-09 XBig12= 1.64D-07 4.36D-05. 10 vectors produced by pass 5 Test12= 8.67D-15 1.08D-09 XBig12= 1.17D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 8.67D-15 1.08D-09 XBig12= 5.01D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.382 0.016 294.170 8.170 -0.002 94.418 564.486 -0.003 644.386 38.979 -0.002 165.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.800S Thu May 4 21:25:27 2017 -9.95098 -9.93215 -9.92814 -9.92813 -9.92674 -9.92587 -9.92586 -9.91451 -9.91450 -9.91390 -9.91390 -9.91297 -9.91297 -9.91154 -9.91153 -9.90280 -0.81331 -0.77953 -0.75443 -0.73950 -0.71302 -0.68879 -0.67804 -0.66227 -0.65007 -0.59552 -0.58781 -0.56766 -0.54086 -0.51428 -0.49199 -0.48628 -0.45175 -0.42334 -0.42090 -0.41739 -0.40899 -0.39422 -0.38989 -0.38165 -0.37735 -0.36502 -0.35696 -0.35610 -0.34211 -0.34092 -0.33237 -0.32969 -0.31113 -0.29921 -0.29261 -0.27425 -0.26198 -0.24011 -0.23139 -0.23036 -0.22684 -0.18334 -0.10824 -0.05945 -0.05169 -0.03931 0.00482 0.01299 0.04282 0.04996 0.06475 0.07819 0.08764 0.10287 0.10291 0.11115 0.12613 0.12648 0.13286 0.13654 0.14061 0.14348 0.14537 0.15444 0.16372 0.16832 0.17554 0.19709 0.20141 0.21448 0.22007 0.22934 0.23131 0.23774 0.24517 0.24705 0.25959 0.26777 0.28103 0.28341 0.28922 0.29108 0.29700 0.30601 0.31732 0.32050 0.33541 0.33824 0.35120 0.35187 0.35766 0.36954 0.37073 0.37308 0.37583 0.38106 0.38702 0.39338 0.39497 0.40133 0.40315 0.40898 0.41112 0.41283 0.42117 0.42842 0.44341 0.44730 0.46973 0.47680 0.47918 0.48636 0.49541 0.51806 0.51926 0.52211 0.54309 0.54466 0.55652 0.55776 0.56882 0.59515 0.60832 0.63253 0.63262 0.64171 0.64525 0.65979 0.69039 0.70184 0.74360 0.83001 0.84912 0.85012 0.85863 0.92932 0.93016 0.94513 0.96117 0.97326 0.97843 0.98426 0.99541 1.00540 1.00608 1.04725 1.08163 1.10156 1.12030 1.13666 1.14521 1.16342 1.17952 1.20117 1.20674 1.24759 1.26543 1.27284 1.28291 1.32550 1.35110 1.38461 1.45142 1.47370 6.39364 22.26380 22.44386 22.50431 22.55454 22.56895 22.59027 22.61329 22.62155 22.64308 22.66685 22.69062 22.71344 22.76292 22.77140 22.79419 22.83052 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066715 0.278850 0.278869 0.310324 0.310330 0.129431 -0.040387 -0.386021 -0.386050 -0.410699 -0.410766 -0.927880 -0.817678 -0.266687 -0.266625 -0.265743 -0.265832 0.250362 0.250427 0.235784 0.235624 0.295290 0.295340 0.245394 0.233899 0.233870 0.232871 0.232871 0.230770 0.230774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C C C C C C C C C C C C -0.066715 0.278850 0.278869 0.310324 0.310330 0.129431 -0.040387 -0.135659 -0.135623 -0.174915 -0.175142 -0.337249 -0.104515 -0.033815 -0.033754 -0.034974 -0.035058 0.00000 -1.36160790e+00 -1.63127743e-04 4.16142651e-01 2.48382381e+02 1.62932612e-02 2.94169850e+02 8.17048115e+00 -2.22713676e-03 9.44177200e+01 -86.0053 -12.8442 -2.8309 -2.3265 -0.0006 -0.0005 -0.0003 42.3499 47.0595 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 -85.9904 42.2624 47.0594 82.0971 102.7023 139.8700 156.5120 235.6349 268.1767 341.4017 361.7008 378.1223 379.7464 400.7023 425.7212 475.5070 486.4609 496.3834 503.6157 577.1480 582.2236 602.2031 603.4029 656.8362 666.5440 757.8140 762.9118 764.8302 773.9749 796.6141 819.0957 867.9517 868.7555 912.7628 934.5467 961.9287 962.3893 990.6007 990.6157 1022.3813 1026.2070 1035.2530 1039.3552 1071.1023 1080.2372 1109.7045 1120.7922 1181.7449 1184.5983 1189.3112 1197.0428 1246.1265 1287.5161 1303.7975 1338.5800 1374.8520 1382.1141 1393.1070 1396.1970 1440.7998 1441.2655 1452.2200 1463.0046 1472.7260 1499.0276 1519.2513 1540.7004 1554.3208 1565.9405 1619.4496 1631.5362 2979.2886 3073.3207 3095.2820 3105.9451 3131.4921 3131.6110 3145.5650 3146.2545 3160.7751 3162.4245 3169.8174 3172.8545 3172.8829 1.0934 8.4792 5.0100 6.3416 3.6104 3.3858 5.8071 4.4782 4.6753 5.4714 2.8227 4.6549 2.3894 4.0998 5.4342 2.7272 5.5901 4.5431 3.4315 3.5631 4.8535 6.4299 3.1215 3.3243 5.2679 3.0451 3.5899 1.3948 1.7803 2.1767 1.5953 1.8222 2.4077 3.0364 2.2115 1.3639 1.3659 1.3477 1.3418 2.1182 4.9653 2.2344 1.8925 1.6723 4.9866 2.5170 1.2433 1.1231 1.3960 1.0991 1.1574 1.3548 1.5792 2.9710 4.6656 5.1648 1.5505 1.2110 5.3961 7.2392 2.5775 1.9120 1.1905 1.5587 1.1915 1.4655 5.9684 5.9066 7.3297 5.8086 5.7936 1.0462 1.0871 1.0583 1.0985 1.0853 1.0854 1.0891 1.0888 1.0969 1.0944 1.1042 1.0991 1.1014 0.0048 0.0089 0.0065 0.0252 0.0224 0.0390 0.0838 0.1465 0.1981 0.3757 0.2176 0.3921 0.2030 0.3878 0.5803 0.3633 0.7794 0.6595 0.5128 0.6993 0.9694 1.3739 0.6696 0.8450 1.3789 1.0303 1.2311 0.4807 0.6283 0.8139 0.6306 0.8088 1.0706 1.4905 1.1380 0.7436 0.7454 0.7792 0.7758 1.3045 3.0808 1.4109 1.2045 1.1304 3.4284 1.8262 0.9202 0.9241 1.1542 0.9160 0.9771 1.2395 1.5424 2.9756 4.9255 5.7520 1.7451 1.3847 6.1976 8.8541 3.1546 2.3758 1.5013 1.9919 1.5774 1.9930 8.3472 8.4075 10.5898 8.9755 9.0865 5.4711 6.0499 5.9741 6.2437 6.2704 6.2717 6.3490 6.3500 6.4564 6.4489 6.5367 6.5192 6.5327 0.5652 0.2933 0.5302 1.4742 0.0007 1.7447 4.3043 0.1938 0.0125 19.2832 0.2251 4.7931 0.7256 11.3437 0.0472 0.5877 71.4156 34.6507 0.0360 0.0073 18.4574 5.4127 3.6384 12.0275 4.2865 0.1354 64.5610 0.1730 127.7600 8.3335 1.2131 0.0011 0.2196 0.7040 3.4725 0.9533 0.0999 0.1751 0.0122 8.8756 1.9535 6.6423 4.7376 1.0474 28.6838 0.0047 1.8431 1.6776 14.2347 1.3558 93.6211 0.1002 0.4666 37.6211 5.7659 0.2640 0.2266 10.6322 0.3804 2.6429 14.7900 22.0971 0.8704 24.1857 8.7143 17.9351 9.5290 1.6859 24.1203 4.3563 1.9445 26.8647 22.2810 15.0251 11.2894 4.4026 0.0625 13.3396 0.3809 2.7308 47.1152 11.6711 4.8612 51.0736 35 6 6 6 6 6 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