Gaussian 09 GINC-KIMIK2026 CBGUSER 000269170 EM64L-G09RevD.01 28-Feb-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 290.0705999999998 0 1 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23929.inp" -scrdir="/scratch/" chk=000269170.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 000269170 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 9 4 5 19 7 8 6 10 9 11 12 13 9 20 14 21 15 22 16 17 23 15 24 25 18 26 18 27 28 1.9104 1.2184 1.4063 1.4135 1.0195 1.4839 1.3565 1.4103 1.4173 1.4855 1.4093 1.4045 1.4011 1.4673 1.0888 1.3872 1.086 1.3882 1.0958 1.3925 1.3992 1.0923 1.4085 1.0912 1.0877 1.4013 1.0914 1.3976 1.0908 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 6 5 5 9 4 4 12 4 4 9 2 2 6 5 5 14 6 6 15 1 1 7 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 7 8 8 6 10 10 9 11 11 12 13 13 9 20 20 6 8 8 14 21 21 15 22 22 7 16 16 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 120.221 120.5501 118.8391 115.2 121.6319 123.1307 119.9402 119.3592 120.7 120.9585 118.8822 120.1591 120.0558 120.8792 119.0448 122.3921 121.9668 115.6264 122.3046 122.8641 114.8313 118.9317 120.5412 120.5257 120.5995 118.1459 121.2546 118.2497 120.28 121.4703 119.907 119.7535 120.3393 120.9502 119.7482 119.3016 119.9353 120.3713 119.6934 118.9079 120.8781 120.2138 120.3183 119.6884 119.9928 120.3495 119.571 120.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 19 4 4 19 19 3 3 8 8 3 3 7 7 3 3 10 10 3 3 6 6 5 5 11 11 5 5 9 9 4 4 13 13 4 4 12 12 4 4 20 20 5 5 21 21 6 6 22 22 1 1 7 7 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 27 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 8 7 8 6 10 6 10 12 13 12 13 9 20 9 20 9 11 9 11 14 21 14 21 2 8 2 8 15 22 15 22 1 16 1 16 17 23 17 23 2 6 2 6 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 28 -176.9717 0.8683 10.2778 -171.8821 -0.515 179.1996 172.3585 -7.9269 51.4335 -130.2157 -126.3705 51.9803 0.1777 -178.3664 177.8439 -0.7003 -0.8405 179.3193 179.4488 -0.3914 -179.3668 0.2001 0.3456 179.9125 -178.2462 1.7495 1.592 -178.4123 0.2274 -179.8517 -179.6141 0.3067 -2.1421 177.9056 179.4769 -0.4754 -178.2636 1.5446 0.1036 179.9118 178.5598 -1.4359 -2.81 177.1943 -0.1335 179.8362 -179.7004 0.2692 -0.0202 179.9927 -179.9385 0.0744 -179.4721 0.7124 0.4792 -179.3363 0.2525 179.9861 -179.5546 0.179 -0.0274 179.9597 -179.9972 -0.0101 -0.1135 -179.9886 179.7032 -0.1718 -0.2491 179.6253 -179.9819 -0.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 41721 LenC2= 7363 LenP2D= 24719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.26D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.00966 0.01197 0.01607 0.01669 0.01687 0.01810 0.01852 0.01909 0.01973 0.02015 0.02036 0.02080 0.02085 0.02096 0.02102 0.02113 0.02115 0.02116 0.02130 0.02157 0.02162 0.02175 0.02763 0.04202 0.15617 0.15927 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16009 0.16166 0.17526 0.21976 0.22004 0.22384 0.22515 0.22860 0.23521 0.23823 0.24533 0.24676 0.24941 0.25000 0.25216 0.30278 0.32970 0.34155 0.34179 0.34562 0.34649 0.34676 0.34701 0.34720 0.34774 0.34959 0.35108 0.35329 0.39191 0.40740 0.41574 0.42093 0.42876 0.43226 0.43884 0.44165 0.44435 0.45065 0.45953 0.46400 0.46831 0.47275 0.49499 0.53577 0.87386 RFO step: Lambda=-6.73357654D-08. 1 2 0.00119050 0.00000075 0.00000055 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.73092 2.41979 2.62814 2.64786 1.93001 2.82116 2.62236 2.69900 2.68820 2.81945 2.68200 2.68719 2.69347 2.76448 2.06489 2.65326 2.07302 2.65324 2.06967 2.66572 2.66128 2.06900 2.68961 2.07022 2.06889 2.66889 2.06653 2.66981 2.06841 2.06891 2.13748 2.07765 2.06735 2.05457 2.09648 2.13116 2.08031 2.09998 2.10287 2.10581 2.07361 2.10376 2.18844 2.05446 2.04028 2.13904 2.09020 2.05358 2.13311 2.14335 2.00673 2.08592 2.09521 2.10205 2.10972 2.04336 2.13010 2.12307 2.02958 2.12911 2.12629 2.05774 2.09902 2.10413 2.08620 2.09286 2.09011 2.10114 2.09194 2.08837 2.09220 2.10252 2.09147 2.09114 2.10056 2.09079 2.08594 2.10643 3.12766 0.03244 -0.05497 3.13300 -0.03113 3.11805 -3.13191 0.01726 0.89442 -2.24971 -2.29453 0.84453 -0.00841 -3.11993 -3.10154 0.07012 0.00642 -3.13600 3.14041 -0.00200 3.13638 -0.00840 0.00247 3.14088 -3.12897 0.01505 0.01346 -3.12571 0.00064 -3.14115 3.14142 -0.00037 0.06436 -3.13677 -3.07471 0.00734 3.14096 0.01682 -0.00295 -3.12709 3.12971 -0.01432 -0.04135 3.09780 -0.00159 3.13929 -3.13998 0.00090 0.00023 -3.14124 -3.14115 0.00056 3.08274 -0.04451 -0.00232 -3.12957 -0.00642 -3.14035 3.11732 -0.01661 0.00025 -3.14147 -3.14063 0.00084 -0.00732 3.14137 3.11985 -0.01465 0.01159 -3.13718 -3.13771 -0.00329 0.00000 0.00012 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00005 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00005 0.00002 0.00000 0.00014 -0.00010 0.00000 0.00003 0.00010 0.00003 0.00010 -0.00004 0.00016 0.00002 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00011 0.00000 0.00003 0.00001 0.00001 0.00009 0.00000 -0.00004 0.00002 0.00001 -0.00007 -0.00002 0.00006 -0.00020 0.00008 0.00012 0.00001 -0.00004 0.00002 0.00007 -0.00001 -0.00005 -0.00005 -0.00003 0.00008 0.00002 0.00004 -0.00006 0.00008 0.00004 -0.00011 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00008 0.00016 -0.00006 -0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00007 -0.00006 0.00004 0.00005 -0.00009 0.00017 -0.00004 -0.00056 -0.00077 0.00012 0.00016 0.00085 0.00089 0.00081 0.00082 0.00101 0.00102 -0.00018 -0.00032 -0.00039 -0.00052 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00009 -0.00014 -0.00021 -0.00015 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00030 0.00005 -0.00031 0.00004 -0.00003 -0.00012 -0.00002 -0.00012 0.00023 0.00030 0.00036 0.00043 -0.00002 -0.00003 -0.00007 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00029 0.00026 -0.00003 -0.00007 0.00000 0.00001 0.00009 0.00010 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00010 0.00004 -0.00007 0.00001 0.00012 0.00000 0.00011 -0.00006 0.00011 -0.00004 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00008 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00004 0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00000 0.00006 -0.00011 0.00004 0.00000 0.00004 -0.00005 -0.00007 0.00011 -0.00004 0.00003 0.00000 -0.00004 -0.00017 0.00006 0.00011 -0.00008 -0.00004 0.00012 -0.00002 0.00000 0.00002 0.00006 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00012 0.00015 -0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 0.00010 0.00002 -0.00013 0.00011 -0.00011 0.00006 -0.00034 -0.00017 0.00004 0.00006 0.00027 0.00029 0.00102 0.00066 0.00085 0.00049 -0.00019 -0.00019 -0.00002 -0.00002 0.00000 0.00006 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00015 -0.00012 -0.00020 -0.00018 -0.00005 0.00001 0.00001 0.00006 -0.00037 -0.00066 -0.00001 -0.00030 0.00035 0.00010 0.00002 -0.00023 0.00025 0.00022 0.00024 0.00021 -0.00006 0.00004 -0.00006 0.00004 0.00001 0.00003 -0.00005 -0.00003 0.00003 0.00009 0.00031 0.00037 0.00025 -0.00011 0.00050 0.00014 0.00005 0.00003 -0.00006 -0.00008 -0.00003 0.00018 -0.00009 0.00011 -0.00024 -0.00045 0.00011 -0.00009 -0.00011 0.00004 0.00001 -0.00005 0.00000 0.00015 -0.00009 0.00002 0.00003 0.00011 0.00006 0.00004 -0.00013 0.00016 0.00003 0.00005 0.00004 0.00006 0.00000 -0.00001 0.00015 0.00003 0.00006 0.00002 0.00002 0.00010 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00013 0.00010 -0.00020 0.00013 0.00007 -0.00006 0.00007 -0.00001 0.00010 -0.00001 -0.00009 -0.00022 0.00004 0.00018 -0.00006 0.00000 0.00006 0.00005 0.00003 -0.00009 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00020 0.00031 -0.00011 -0.00007 0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00005 0.00001 0.00004 0.00006 -0.00008 0.00002 0.00006 0.00002 -0.00090 -0.00094 0.00016 0.00022 0.00112 0.00118 0.00182 0.00147 0.00187 0.00151 -0.00038 -0.00051 -0.00041 -0.00054 0.00001 0.00007 -0.00005 0.00002 -0.00001 0.00004 0.00005 0.00010 -0.00029 -0.00033 -0.00035 -0.00039 -0.00005 0.00001 0.00001 0.00007 -0.00068 -0.00061 -0.00032 -0.00026 0.00032 -0.00002 0.00000 -0.00034 0.00048 0.00052 0.00060 0.00064 -0.00008 0.00002 -0.00014 -0.00004 0.00002 0.00003 -0.00004 -0.00004 0.00032 0.00035 0.00027 0.00030 0.00025 -0.00010 0.00060 0.00025 0.00005 0.00004 -0.00005 -0.00006 -0.00002 0.00007 -0.00005 0.00004 -0.00023 -0.00033 0.00012 0.00002 3.73081 2.41983 2.62815 2.64782 1.93001 2.82131 2.62227 2.69902 2.68823 2.81956 2.68206 2.68723 2.69334 2.76465 2.06493 2.65331 2.07306 2.65330 2.06966 2.66571 2.66143 2.06902 2.68967 2.07024 2.06891 2.66898 2.06656 2.66984 2.06842 2.06892 2.13747 2.07752 2.06746 2.05437 2.09661 2.13123 2.08025 2.10005 2.10286 2.10591 2.07360 2.10367 2.18822 2.05450 2.04046 2.13898 2.09019 2.05364 2.13316 2.14338 2.00664 2.08596 2.09517 2.10205 2.10975 2.04337 2.13007 2.12287 2.02988 2.12901 2.12622 2.05780 2.09905 2.10411 2.08620 2.09287 2.09009 2.10115 2.09195 2.08837 2.09225 2.10248 2.09141 2.09115 2.10060 2.09085 2.08586 2.10646 3.12772 0.03246 -0.05586 3.13205 -0.03097 3.11827 -3.13079 0.01844 0.89624 -2.24824 -2.29266 0.84604 -0.00878 -3.12044 -3.10195 0.06958 0.00643 -3.13592 3.14036 -0.00198 3.13638 -0.00835 0.00252 3.14098 -3.12926 0.01472 0.01310 -3.12611 0.00059 -3.14114 3.14143 -0.00030 0.06369 -3.13738 -3.07503 0.00708 3.14129 0.01680 -0.00295 -3.12744 3.13018 -0.01381 -0.04075 3.09844 -0.00167 3.13931 -3.14011 0.00086 0.00025 -3.14121 -3.14120 0.00053 3.08306 -0.04416 -0.00205 -3.12927 -0.00617 -3.14045 3.11792 -0.01636 0.00029 -3.14143 -3.14068 0.00078 -0.00733 3.14144 3.11980 -0.01461 0.01135 -3.13751 -3.13759 -0.00327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000016 0.004803 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 9 4 5 19 7 8 6 10 9 11 12 13 9 20 14 21 15 22 16 17 23 15 24 25 18 26 18 27 28 1.9743 1.2805 1.3908 1.4012 1.0213 1.4929 1.3877 1.4282 1.4225 1.492 1.4193 1.422 1.4253 1.4629 1.0927 1.404 1.097 1.404 1.0952 1.4106 1.4083 1.0949 1.4233 1.0955 1.0948 1.4123 1.0936 1.4128 1.0946 1.0948 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 7 3 3 6 5 5 9 4 4 12 4 4 9 2 2 6 5 5 14 6 6 15 1 1 7 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 7 8 8 6 10 10 9 11 11 12 13 13 9 20 20 6 8 8 14 21 21 15 22 22 7 16 16 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 122.4685 119.0403 118.4507 117.7182 120.1197 122.1064 119.1931 120.3198 120.4857 120.654 118.8093 120.5367 125.3885 117.7121 116.8993 122.558 119.7594 117.6613 122.218 122.8049 114.9769 119.5143 120.0468 120.4387 120.8783 117.0758 122.0459 121.6428 116.2862 121.9892 121.8275 117.8998 120.2651 120.558 119.5302 119.9118 119.7543 120.3866 119.8591 119.6549 119.8743 120.4656 119.8321 119.8135 120.3529 119.7935 119.5155 120.6898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 19 19 4 4 19 19 3 3 8 8 3 3 7 7 3 3 10 10 3 3 6 6 5 5 11 11 5 5 9 9 4 4 13 13 4 4 12 12 4 4 20 20 5 5 21 21 6 6 22 22 1 1 7 7 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 8 7 8 6 10 6 10 12 13 12 13 9 20 9 20 9 11 9 11 14 21 14 21 2 8 2 8 15 22 15 22 1 16 1 16 17 23 17 23 2 6 2 6 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 179.2019 1.8586 -3.1493 179.5074 -1.7834 178.6511 -179.4455 0.989 51.2462 -128.8991 -131.4667 48.388 -0.4816 -178.7591 -177.7051 4.0174 0.3676 -179.6793 179.9323 -0.1145 179.7016 -0.4811 0.1418 179.959 -179.2766 0.8621 0.771 -179.0902 0.037 -179.9746 179.9902 -0.0214 3.6878 -179.7239 -176.168 0.4204 179.964 0.9636 -0.1688 -179.1692 179.3189 -0.8207 -2.3694 177.4909 -0.0909 179.868 -179.9074 0.0515 0.013 -179.9799 -179.9749 0.0322 176.628 -2.5504 -0.1328 -179.3112 -0.3676 -179.929 178.6096 -0.9518 0.0141 -179.993 -179.9447 0.0482 -0.4191 179.9872 178.7543 -0.8394 0.6638 -179.7474 -179.7773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.0705999999998 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038466 0.000000 2.870704 4.098575 0.000000 3.078399 3.585361 1.406264 0.000000 3.852031 3.633742 1.413522 2.444723 0.000000 4.767286 2.371803 2.444754 2.825243 1.410289 0.000000 2.857028 4.859323 2.440636 1.483941 3.759027 4.304764 0.000000 4.125000 2.361661 2.412200 1.356529 2.830022 2.487989 2.498535 0.000000 4.949928 1.218367 2.880392 2.474993 2.520089 1.485463 3.857490 1.467267 0.000000 4.405326 4.826586 2.443603 3.732994 1.417290 2.457348 4.880579 4.246595 3.822431 0.000000 5.924539 2.851065 3.723770 4.234280 2.428000 1.409338 5.712315 3.794278 2.509266 2.814656 0.000000 1.910442 5.895847 2.988462 2.502516 4.332677 5.094843 1.404541 3.603355 4.854585 5.224381 6.453575 0.000000 4.170058 5.360916 3.590407 2.509861 4.837275 5.221619 1.401116 3.118254 4.537143 5.996927 6.614706 2.417993 0.000000 5.623306 5.048081 3.703980 4.860216 2.415671 2.808418 6.132204 5.091204 4.293854 1.387247 2.421168 6.534874 7.214399 0.000000 6.288764 4.237499 4.210911 5.069318 2.797433 2.430011 6.488943 4.917199 3.786696 2.432676 1.388160 7.069790 7.486967 1.408452 0.000000 2.876045 7.129572 4.328854 3.791207 5.700031 6.472057 2.440063 4.808894 6.146911 6.531889 7.840111 1.392503 2.812003 7.868435 8.451629 0.000000 4.690895 6.693502 4.760474 3.789834 6.091174 6.572036 2.424021 4.452839 5.898160 7.164488 7.974426 2.780693 1.399215 8.442297 8.805201 2.428223 0.000000 4.180276 7.468400 5.057277 4.286800 6.452146 7.103803 2.803336 5.146388 6.582897 7.394385 8.508938 2.406128 2.425992 8.728858 9.229658 1.401349 1.397605 0.000000 2.654482 5.111321 1.019550 2.115323 2.104237 3.355949 2.605487 3.325809 3.894226 2.626609 4.527183 2.828939 3.731972 4.004153 4.785198 4.035738 4.707871 4.831956 0.000000 4.707084 2.600114 3.410186 2.142320 3.918099 3.462464 2.762526 1.088789 2.172605 5.334806 4.665840 3.895385 2.994808 6.150581 5.879870 4.900264 4.214645 5.023115 4.244730 0.000000 4.193681 5.779267 2.678675 4.080647 2.180041 3.441758 4.968332 4.867729 4.697901 1.086050 3.900696 5.100052 6.102067 2.152779 3.418640 6.298524 7.133210 7.218916 2.429895 5.941763 0.000000 6.734705 2.531206 4.596284 4.860128 3.412210 2.154957 6.336294 4.137149 2.691409 3.910275 1.095751 7.163958 7.129604 3.424460 2.169344 8.533846 8.506622 9.126773 5.474891 4.823210 4.996315 0.000000 5.018980 4.939157 3.858394 2.724434 4.912574 5.083337 2.162211 2.960864 4.260398 6.134624 6.413004 3.409803 1.092269 7.244810 7.371785 3.904263 2.166754 3.416944 4.157807 2.714337 6.369542 6.821423 0.000000 6.281545 6.117369 4.588678 5.833265 3.409014 3.899574 7.027341 6.154724 5.384978 2.148839 3.403915 7.321728 8.127524 1.091230 2.163077 8.609674 9.305960 9.520206 4.716033 7.222488 2.480368 4.320833 8.197560 0.000000 7.304636 4.910230 5.298509 6.133341 3.885056 3.417674 7.565203 5.894481 4.661214 3.411105 2.153317 8.145150 8.545089 2.164361 1.087666 9.528578 9.874958 10.313299 5.855339 6.807814 4.308117 2.506607 8.388873 2.481301 0.000000 3.001901 7.979188 5.030269 4.667172 6.349967 7.201043 3.430865 5.708912 6.980820 7.041985 8.523086 2.165719 3.903434 8.370878 9.039765 1.091450 3.417265 2.166661 4.637534 5.839597 6.704324 9.255028 4.995685 9.033496 10.100451 0.000000 5.781647 7.279192 5.681478 4.666036 6.966167 7.361492 3.410876 5.171886 6.590181 8.061770 8.743126 3.871466 2.158569 9.312158 9.621894 3.415735 1.090774 2.160376 5.652122 4.797460 8.054151 9.212115 2.491189 10.187251 10.676503 4.316718 0.000000 5.035290 8.515969 6.121101 5.377534 7.522565 8.193784 3.894147 6.212887 7.657950 8.423317 9.598273 3.394969 3.414090 9.771254 10.305773 2.159262 2.161335 1.090817 5.835775 6.025788 8.189108 10.214186 4.317530 10.533868 11.390425 2.488926 2.489590 0.000000 0.6074608 0.2295898 0.1846663 -9.96414 -9.94809 -9.93563 -9.93266 -9.93256 -9.92886 -9.91669 -9.91586 -9.91157 -9.90613 -9.90572 -9.90016 -0.94836 -0.90571 -0.83091 -0.78876 -0.77499 -0.74353 -0.71329 -0.69513 -0.68400 -0.68228 -0.60586 -0.58340 -0.56992 -0.56443 -0.55337 -0.50911 -0.49300 -0.48556 -0.46213 -0.44425 -0.42836 -0.42227 -0.40763 -0.40260 -0.39906 -0.39456 -0.39013 -0.37311 -0.36901 -0.34749 -0.33986 -0.33760 -0.33306 -0.32094 -0.31991 -0.31102 -0.29977 -0.26847 -0.26166 -0.24245 -0.23447 -0.23270 -0.19149 -0.18332 -0.08487 -0.06472 -0.06033 -0.04824 -0.03991 -0.02026 0.02051 0.03787 0.04368 0.05174 0.07130 0.07694 0.09799 0.10208 0.11644 0.12276 0.13152 0.13226 0.13414 0.13854 0.15253 0.16201 0.17249 0.17877 0.18885 0.19834 0.20338 0.21026 0.21641 0.22760 0.23030 0.24754 0.25696 0.26394 0.27091 0.27811 0.28370 0.29544 0.30099 0.30359 0.31779 0.32170 0.32706 0.33478 0.33677 0.34243 0.34889 0.35818 0.36094 0.36373 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0.000000 4.904836 4.902537 2.449368 3.738857 1.422532 2.474868 4.913506 4.261685 3.843007 0.000000 6.484328 2.899166 3.728344 4.264345 2.451088 1.419255 5.754386 3.808928 2.528258 2.833921 0.000000 1.974318 6.094168 3.139075 2.590295 4.498815 5.278159 1.422001 3.722491 5.005946 5.399962 6.659659 0.000000 4.281412 5.312986 3.593533 2.497860 4.810472 5.166933 1.425321 3.061846 4.459815 5.989125 6.560015 2.426433 0.000000 6.171477 5.129339 3.724630 4.889058 2.441891 2.838819 6.184495 5.122961 4.330808 1.404043 2.445506 6.743407 7.206871 0.000000 6.869196 4.302351 4.229609 5.106447 2.828476 2.455799 6.544170 4.946803 3.820769 2.455405 1.404033 7.292394 7.457858 1.423279 0.000000 2.890427 7.303539 4.484756 3.876759 5.868538 6.646989 2.477357 4.912604 6.280598 6.724363 8.041388 1.410637 2.815152 8.092049 8.679614 0.000000 4.782811 6.656859 4.814558 3.812309 6.110786 6.555843 2.476273 4.425476 5.847909 7.208510 7.956038 2.812261 1.408288 8.483802 8.818308 2.444073 0.000000 4.228497 7.546844 5.176041 4.353515 6.558486 7.195076 2.862812 5.197392 6.636104 7.526294 8.612305 2.440484 2.441069 8.875018 9.362975 1.412313 1.412803 0.000000 2.871127 5.174681 1.021320 2.087170 2.090443 3.358440 2.616943 3.324584 3.894269 2.626753 4.537438 2.891398 3.791567 4.021825 4.806056 4.139387 4.815405 4.955931 0.000000 4.934776 2.666468 3.396291 2.150571 3.931854 3.484539 2.742869 1.092695 2.195051 5.353636 4.705100 3.942126 2.893752 6.194325 5.929950 4.927690 4.125992 5.003664 4.226313 0.000000 4.624535 5.864241 2.691758 4.080668 2.188539 3.467643 4.996718 4.886409 4.723940 1.096994 3.930913 5.250947 6.115027 2.176084 3.451907 6.479145 7.201968 7.358727 2.430178 5.956850 0.000000 7.278878 2.542534 4.588838 4.880173 3.427743 2.151468 6.362862 4.135183 2.693711 3.928615 1.095220 7.355688 7.044753 3.453542 2.191494 8.715917 8.450367 9.200835 5.475576 4.852243 5.025550 0.000000 5.141759 4.766643 3.780550 2.655653 4.785238 4.906733 2.165804 2.809666 4.064424 6.027687 6.226801 3.414646 1.094866 7.123525 7.214604 3.909886 2.176289 3.435792 4.178842 2.547090 6.299880 6.599866 0.000000 6.808114 6.203814 4.610496 5.859267 3.434536 3.934328 7.077409 6.188413 5.426316 2.165119 3.436855 7.524390 8.125428 1.095514 2.186534 8.834903 9.355037 9.671738 4.732803 7.267137 2.499769 4.363171 8.085421 0.000000 7.900968 4.970144 5.324406 6.177846 3.923259 3.448497 7.627174 5.929421 4.700545 3.442858 2.173703 8.380163 8.515816 2.185383 1.094807 9.770494 9.886125 10.452769 5.884475 6.866119 4.351030 2.538995 8.226411 2.514644 0.000000 2.947189 8.199364 5.209072 4.760379 6.559698 7.425857 3.460887 5.835532 7.155620 7.284001 8.786977 2.173138 3.908598 8.655993 9.335245 1.093562 3.438710 2.180974 4.738499 5.885769 6.927762 9.503628 5.003341 9.323095 10.416752 0.000000 5.877036 7.159396 5.708157 4.669038 6.941794 7.282263 3.461358 5.100333 6.475012 8.063790 8.649518 3.906781 2.171194 9.297858 9.563906 3.438889 1.094557 2.181039 5.761254 4.669504 8.095014 9.070109 2.504345 10.183389 10.609391 4.348667 0.000000 5.059270 8.591470 6.246828 5.448257 7.635710 8.289271 3.957590 6.266337 7.712472 8.565752 9.706233 3.430289 3.437967 9.927687 10.446575 2.171815 2.184843 1.094818 5.969655 6.008555 8.342250 10.290766 4.347918 10.697797 11.537571 2.506204 2.524698 0.000000 0.5597290 0.2125274 0.1708554 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 41721 LenC2= 7345 LenP2D= 24543. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.61D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.718377193653 -718.963488287411 0.754888906242 -719.713960243021 -0.750471955610 -719.988104011270 -0.274143768249 -720.004882917016 -0.016778905745 -720.017029091663 -0.012146174647 -720.017648655964 -0.000619564301 -720.017695583932 -0.000046927968 -720.017717077247 -0.000021493315 -720.017724353075 -0.000007275828 -720.017735515928 -0.000011162852 -720.017737225262 -0.000001709334 -720.017737720476 -0.000000495214 -720.017737752758 -0.000000032282 -720.017737754614 -0.000000001857 -720.017737754822 -0.000000000208 -720.017737754858 -0.000000000036 -720.017737754879 -0.000000000021 -720.017737755 18 7.083576864755e+02 -3.959473393938e+03 1.386335702017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.41189817e+00 1.93348906e+00 1.28467005e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003187560 0.007801892 -0.032635844 0.034662867 -0.076011840 0.015965291 0.016638304 -0.018267708 0.017718320 -0.006976790 0.030584445 -0.002266967 -0.017779679 0.013456214 -0.001487143 -0.001362666 -0.004210120 0.000168784 0.015091326 -0.003009376 -0.000061824 0.012717221 -0.017745976 0.003821097 -0.032012042 0.064283833 -0.012382715 -0.006423770 -0.001740712 0.001126384 0.002575712 -0.010481377 0.002173547 -0.001314926 0.002078698 0.005107656 -0.001681285 -0.005087915 0.007163301 0.009093644 0.009446221 -0.002674992 0.009750308 0.000077540 -0.001001834 -0.007971429 0.004912823 -0.008153990 -0.004903815 -0.005023037 0.010654635 -0.010657466 0.001935364 -0.001355774 -0.000130022 -0.001362789 -0.000586754 -0.004506395 -0.000467184 -0.000229879 -0.003687024 0.005994008 -0.001043335 -0.001761601 -0.000287308 0.000323482 0.001943808 -0.000087595 0.000826724 0.001278761 0.002857173 -0.000801023 0.004935006 -0.000372675 -0.000379358 0.000097806 0.000746974 -0.001674169 -0.001684149 -0.000662577 0.002161181 -0.002744145 0.000643002 -0.000474801 0.076011840 0.014625314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.035475517168 -720.035502404905 -0.000026887737 -720.035500865030 0.000001539875 -720.035502635555 -0.000001770526 -720.035502644161 -0.000000008606 -720.035502674317 -0.000000030156 -720.035502675145 -0.000000000828 -720.035502675191 -0.000000000046 -720.035502675197 -0.000000000006 -720.035502675 9 7.075615973220e+02 -3.924962325689e+03 1.369485607301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 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 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 -18.717192 -14.065352 -9.988520 -9.980961 -9.969930 -9.966165 -9.958947 -9.941784 -9.939217 -9.938445 -9.935283 -9.922889 -9.922019 -9.919062 -9.912398 -9.910246 -9.906469 -0.917739 -0.906043 -0.824257 -0.785854 -0.768952 -0.743434 -0.712326 -0.695386 -0.685587 -0.680829 -0.606980 -0.585176 -0.571174 -0.567034 -0.556124 -0.509551 -0.493683 -0.487109 -0.462439 -0.442354 -0.428955 -0.421528 -0.406967 -0.403706 -0.399994 -0.393507 -0.391573 -0.372729 -0.366212 -0.348006 -0.337305 -0.335594 -0.325007 -0.321805 -0.318187 -0.308877 -0.298456 -0.272796 -0.266663 -0.244494 -0.234612 -0.232846 -0.192491 -0.179404 -0.092471 -0.072649 -0.066972 -0.065406 -0.046432 -0.023954 0.018679 0.035993 0.037986 0.045464 0.066103 0.070865 0.095494 0.098565 0.113100 0.118245 0.124270 0.127183 0.128851 0.136925 0.152368 0.157341 0.164529 0.174010 0.182987 0.188932 0.201966 0.205284 0.216879 0.220417 0.226402 0.242248 0.250497 0.261667 0.265003 0.272008 0.282490 0.289608 0.295524 0.303372 0.311878 0.322279 0.323766 0.328432 0.329557 0.336448 0.340770 0.351285 0.353425 0.356117 0.362987 0.366404 0.368426 0.375656 0.383118 0.386925 0.389792 0.396021 0.397353 0.402140 0.412820 0.420860 0.427025 0.432471 0.439222 0.446048 0.452443 0.459878 0.471976 0.481641 0.496996 0.505571 0.526005 0.536638 0.546350 0.555343 0.571951 0.588957 0.595357 0.601946 0.618933 0.622416 0.636541 0.649007 0.663195 0.690985 0.700711 0.710509 0.738167 0.767082 0.791251 0.805907 0.824370 0.846662 0.860440 0.871349 0.900145 0.910370 0.930809 0.954106 0.963668 0.969082 0.986003 0.998024 1.014788 1.047003 1.076560 1.092608 1.126030 1.128108 1.134299 1.158237 1.180978 1.202637 1.219327 1.254504 1.299827 1.353909 1.434243 1.453247 1.471296 1.708687 7.906727 22.239221 22.385182 22.482334 22.511940 22.537341 22.567400 22.576601 22.595046 22.635374 22.655025 22.671991 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21524 0.78714 1.30137 1.32181 1.03544 0.47655 0.52212 0.26884 0.01938 0.01915 0.01339 1.13253 0.85918 0.97230 0.86818 1.28516 1.07269 1.00818 0.42998 0.26946 0.37066 1.15909 0.83115 0.82198 0.75319 0.98044 1.00119 1.15012 0.12000 0.20328 0.44137 1.17437 0.81390 0.76255 0.34810 0.88495 0.88169 0.80451 -0.11910 -0.04469 0.21701 1.17436 0.81385 0.76300 0.34140 0.81927 0.95082 0.81190 0.03828 -0.13277 0.16818 1.17432 0.81381 0.75087 0.47644 0.92683 0.88973 0.80282 -0.06395 -0.17114 0.21153 1.17432 0.81385 0.75022 0.45275 0.90194 0.82212 0.88646 -0.07787 0.11870 -0.23692 1.17431 0.81398 0.74470 0.57672 0.91857 0.91272 0.80818 0.10372 0.13325 0.26139 1.17452 0.81387 0.78166 0.30828 0.91662 0.86066 0.73125 0.05157 0.05696 0.17928 1.17432 0.81410 0.74656 0.53724 0.92271 0.90727 0.80264 0.08937 0.15027 0.25245 1.17439 0.81400 0.75557 0.56461 0.91775 0.94776 0.74251 0.08306 0.15088 0.21141 1.17453 0.81381 0.73868 0.76444 0.90449 0.83027 0.78210 0.14115 0.24709 0.02284 1.17441 0.81398 0.75625 0.55824 0.92500 0.78865 0.89018 0.06678 0.22592 0.16550 1.17443 0.81413 0.75812 0.53448 0.91926 0.92338 0.75452 0.01609 0.08359 0.23022 1.17439 0.81415 0.75209 0.54252 0.94294 0.89722 0.77062 0.15834 -0.02445 0.23064 1.17439 0.81405 0.75692 0.52164 0.89672 0.80441 0.91180 0.00192 0.20438 0.11172 1.17441 0.81414 0.75536 0.52818 0.91592 0.78996 0.90243 0.02489 0.19662 0.13089 1.17443 0.81414 0.75826 0.53266 0.94129 0.78425 0.87455 0.15182 0.18123 0.01090 0.49161 0.17842 0.50984 0.22269 0.51424 0.25464 0.50888 0.21043 0.51280 0.21607 0.51533 0.25333 0.51524 0.25070 0.51173 0.23303 0.51408 0.24502 0.51390 0.24271 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.019570 -0.268324 -0.461815 0.276700 0.251703 0.188748 0.394410 -0.447539 0.125324 -0.396917 -0.361936 -0.419405 -0.364890 -0.208231 -0.258454 -0.197950 -0.232777 -0.223534 0.329967 0.267475 0.231118 0.280690 0.271126 0.231342 0.234061 0.255244 0.240904 0.243392 0.00000 -1.47609790e+00 2.08411408e+00 5.65855406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7519 5.2973 0.1438 6.4930 -90.7090 -120.2095 -114.7902 10.5229 -7.9587 -0.9687 17.8606 -11.6400 -6.2206 10.5229 -7.9587 -0.9687 6.0602 -0.8089 57.1596 4.6640 15.2794 23.1525 -3.7346 -20.6305 -1.3624 12.3665 -4657.5253 -1232.5891 -935.0503 102.2525 -176.0175 245.0124 313.6954 -127.4127 270.1909 -1156.7498 -1104.7104 -364.2654 44.7199 -72.2546 49.5501 0 -720.0355027 6.699E-9 2.485E-5 13.2788865,-8.6540195,-4.6248671,7.8235343,-5.917074,-0.7201751 C01 [X(C15H10Br1N1O1)] -1.4760979 2.0841141 0.0565855 @ 0.000017122 0.000000012 0.000010190 0.000046462 -0.000105985 0.000026696 0.000026437 -0.000014046 0.000033182 0.000045347 -0.000002891 -0.000024048 -0.000042529 0.000032719 -0.000009176 -0.000021339 0.000016943 -0.000002420 -0.000063223 0.000006777 0.000042427 -0.000030973 -0.000002857 -0.000012416 -0.000011718 0.000068797 -0.000028245 0.000003327 -0.000015537 0.000011522 0.000003790 -0.000021903 0.000015309 0.000020368 0.000014777 -0.000053920 0.000064402 0.000016919 -0.000021228 0.000013753 0.000027415 -0.000008178 0.000022101 -0.000003660 0.000006915 0.000001701 -0.000007931 -0.000005716 -0.000044205 -0.000000698 0.000028956 -0.000017153 -0.000002729 0.000008037 -0.000014463 -0.000008139 -0.000011707 -0.000011959 -0.000000095 0.000010958 -0.000010450 0.000015001 0.000000775 0.000000112 0.000002164 0.000001497 0.000003205 -0.000014295 -0.000000143 0.000000903 0.000007809 0.000005115 0.000009821 0.000001242 0.000004988 -0.000006799 -0.000003021 -0.000010984 0.000002471 -0.000005189 -0.000000395 -0.000006512 -0.000001599 -0.000017989 290.0705999999998 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269170 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.0705999999998 0 1 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24470.inp" -scrdir="/scratch/" chk=000269170-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 000269170 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000047 0.050385 0.011677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.458190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.8796440473 201 467 201 61 61 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 28 28 28 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 0 290.0705999999998 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.521580 0.000000 3.289583 4.153424 0.000000 3.355803 3.670675 1.390752 0.000000 4.343718 3.711039 1.401189 2.447404 0.000000 5.284226 2.429575 2.440381 2.845626 1.428248 0.000000 2.977541 4.930996 2.468673 1.492895 3.784035 4.336585 0.000000 4.462364 2.410297 2.407653 1.387692 2.839634 2.491857 2.521228 0.000000 5.388806 1.280499 2.873022 2.500146 2.537487 1.491989 3.879035 1.462901 0.000000 4.904835 4.902537 2.449367 3.738857 1.422532 2.474868 4.913506 4.261684 3.843007 0.000000 6.484328 2.899165 3.728344 4.264345 2.451088 1.419255 5.754387 3.808927 2.528258 2.833922 0.000000 1.974318 6.094167 3.139075 2.590295 4.498815 5.278159 1.422000 3.722491 5.005946 5.399962 6.659659 0.000000 4.281412 5.312986 3.593534 2.497860 4.810472 5.166933 1.425321 3.061846 4.459815 5.989125 6.560016 2.426433 0.000000 6.171476 5.129338 3.724629 4.889057 2.441891 2.838819 6.184495 5.122960 4.330808 1.404043 2.445506 6.743406 7.206871 0.000000 6.869195 4.302351 4.229608 5.106446 2.828476 2.455798 6.544170 4.946803 3.820770 2.455405 1.404034 7.292393 7.457857 1.423278 0.000000 2.890427 7.303539 4.484756 3.876759 5.868538 6.646989 2.477357 4.912605 6.280598 6.724363 8.041388 1.410637 2.815153 8.092049 8.679614 0.000000 4.782811 6.656859 4.814559 3.812309 6.110786 6.555843 2.476273 4.425477 5.847910 7.208510 7.956038 2.812261 1.408288 8.483802 8.818308 2.444073 0.000000 4.228497 7.546844 5.176041 4.353515 6.558485 7.195076 2.862811 5.197392 6.636104 7.526293 8.612305 2.440485 2.441068 8.875017 9.362975 1.412314 1.412802 0.000000 2.871127 5.174681 1.021320 2.087171 2.090443 3.358441 2.616943 3.324584 3.894269 2.626752 4.537438 2.891399 3.791568 4.021824 4.806055 4.139387 4.815406 4.955931 0.000000 4.934776 2.666468 3.396292 2.150571 3.931853 3.484539 2.742869 1.092695 2.195051 5.353636 4.705100 3.942126 2.893752 6.194324 5.929950 4.927691 4.125992 5.003664 4.226313 0.000000 4.624535 5.864241 2.691757 4.080668 2.188540 3.467643 4.996719 4.886409 4.723941 1.096994 3.930914 5.250947 6.115027 2.176084 3.451907 6.479145 7.201969 7.358727 2.430178 5.956851 0.000000 7.278877 2.542533 4.588837 4.880173 3.427742 2.151468 6.362862 4.135182 2.693711 3.928614 1.095219 7.355687 7.044752 3.453541 2.191494 8.715917 8.450367 9.200835 5.475576 4.852243 5.025550 0.000000 5.141758 4.766643 3.780551 2.655653 4.785238 4.906733 2.165803 2.809666 4.064424 6.027687 6.226801 3.414646 1.094865 7.123525 7.214604 3.909886 2.176289 3.435791 4.178842 2.547090 6.299880 6.599866 0.000000 6.808113 6.203814 4.610495 5.859267 3.434535 3.934328 7.077409 6.188412 5.426316 2.165119 3.436855 7.524390 8.125427 1.095514 2.186534 8.834902 9.355037 9.671737 4.732803 7.267137 2.499769 4.363171 8.085421 0.000000 7.900967 4.970144 5.324406 6.177845 3.923259 3.448496 7.627173 5.929421 4.700545 3.442858 2.173703 8.380162 8.515815 2.185382 1.094807 9.770494 9.886125 10.452768 5.884475 6.866118 4.351030 2.538995 8.226411 2.514644 0.000000 2.947189 8.199364 5.209072 4.760379 6.559698 7.425857 3.460887 5.835532 7.155620 7.284000 8.786977 2.173138 3.908598 8.655992 9.335245 1.093562 3.438710 2.180975 4.738499 5.885769 6.927762 9.503628 5.003341 9.323094 10.416752 0.000000 5.877036 7.159396 5.708157 4.669038 6.941794 7.282263 3.461358 5.100333 6.475012 8.063790 8.649518 3.906781 2.171193 9.297858 9.563905 3.438890 1.094557 2.181039 5.761254 4.669504 8.095015 9.070108 2.504344 10.183388 10.609391 4.348668 0.000000 5.059270 8.591470 6.246829 5.448257 7.635710 8.289272 3.957590 6.266337 7.712473 8.565752 9.706234 3.430290 3.437967 9.927687 10.446575 2.171815 2.184843 1.094818 5.969655 6.008555 8.342251 10.290765 4.347918 10.697797 11.537571 2.506204 2.524698 0.000000 C15H10BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:17,15,18,14,13,11,16,10,8,7,6,12,5,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s2s6s8;s5;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s3;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5597291 0.2125274 0.1708554 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= 41721 LenC2= 7345 LenP2D= 24543. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.61D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.740699366553 -718.883175491882 0.857523874671 -719.727153118580 -0.843977626698 -720.001325760390 -0.274172641809 -720.022506036396 -0.021180276007 -720.034388603181 -0.011882566785 -720.035142164880 -0.000753561699 -720.035310454903 -0.000168290023 -720.035415126113 -0.000104671210 -720.035474972859 -0.000059846746 -720.035512512813 -0.000037539954 -720.035514958148 -0.000002445335 -720.035515361112 -0.000000402963 -720.035515398287 -0.000000037175 -720.035515399507 -0.000000001220 -720.035515399985 -0.000000000478 -720.035515400004 -0.000000000019 -720.035515400007 -0.000000000003 -720.035515400 18 7.075616161682e+02 -3.924962367242e+03 1.369485591627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205115. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.82D-15 1.15D-09 XBig12= 6.22D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.82D-15 1.15D-09 XBig12= 1.24D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 9.82D-15 1.15D-09 XBig12= 9.84D-01 7.09D-02. 84 vectors produced by pass 3 Test12= 9.82D-15 1.15D-09 XBig12= 6.99D-04 1.99D-03. 74 vectors produced by pass 4 Test12= 9.82D-15 1.15D-09 XBig12= 1.29D-07 2.31D-05. 16 vectors produced by pass 5 Test12= 9.82D-15 1.15D-09 XBig12= 1.56D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.15D-09 XBig12= 2.79D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.171 21.374 199.172 15.677 -13.779 105.527 493.688 1.321 456.354 60.695 -73.037 210.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1907.200S 2018-02-28T17:52:27.000+01:00 -18.71719 -14.06535 -9.98852 -9.98096 -9.96993 -9.96617 -9.95895 -9.94179 -9.93922 -9.93845 -9.93529 -9.92288 -9.92201 -9.91906 -9.91239 -9.91024 -9.90647 -0.91774 -0.90604 -0.82426 -0.78585 -0.76895 -0.74344 -0.71233 -0.69539 -0.68559 -0.68083 -0.60698 -0.58518 -0.57118 -0.56703 -0.55613 -0.50955 -0.49368 -0.48711 -0.46244 -0.44236 -0.42895 -0.42153 -0.40697 -0.40371 -0.39999 -0.39351 -0.39157 -0.37273 -0.36622 -0.34801 -0.33731 -0.33559 -0.32501 -0.32180 -0.31818 -0.30888 -0.29846 -0.27279 -0.26666 -0.24449 -0.23461 -0.23285 -0.19249 -0.17940 -0.09248 -0.07265 -0.06697 -0.06540 -0.04643 -0.02395 0.01868 0.03601 0.03822 0.04555 0.06610 0.07088 0.09550 0.09857 0.11310 0.11825 0.12427 0.12718 0.12885 0.13696 0.15237 0.15734 0.16453 0.17402 0.18297 0.18893 0.20195 0.20528 0.21688 0.22040 0.22640 0.24225 0.25050 0.26162 0.26499 0.27199 0.28248 0.28958 0.29552 0.30336 0.31189 0.32227 0.32376 0.32844 0.32954 0.33643 0.34078 0.35127 0.35343 0.35612 0.36299 0.36639 0.36841 0.37565 0.38310 0.38691 0.38974 0.39603 0.39735 0.40218 0.41281 0.42088 0.42703 0.43249 0.43924 0.44606 0.45245 0.45990 0.47200 0.48167 0.49703 0.50557 0.52602 0.53662 0.54637 0.55536 0.57193 0.58895 0.59538 0.60194 0.61893 0.62241 0.63655 0.64897 0.66321 0.69099 0.70071 0.71049 0.73816 0.76707 0.79125 0.80591 0.82439 0.84664 0.86044 0.87135 0.90015 0.91037 0.93083 0.95410 0.96367 0.96908 0.98599 0.99801 1.01478 1.04698 1.07648 1.09259 1.12602 1.12808 1.13430 1.15823 1.18097 1.20264 1.21935 1.25450 1.29981 1.35389 1.43422 1.45324 1.47128 1.70865 7.90669 22.23922 22.38518 22.48233 22.51194 22.53734 22.56740 22.57660 22.59505 22.63537 22.65502 22.67199 22.67797 22.73153 22.75053 22.77162 31.49411 41.58744 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.019589 -0.268291 -0.461776 0.276750 0.251578 0.188706 0.394252 -0.447408 0.125258 -0.396911 -0.361930 -0.419380 -0.364818 -0.208249 -0.258441 -0.197924 -0.232727 -0.223555 0.329967 0.267470 0.231111 0.280697 0.271108 0.231346 0.234052 0.255231 0.240888 0.243409 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 Br O N C C C C C C C C C C C C C C C 0.019589 -0.268291 -0.131809 0.276750 0.251578 0.188706 0.394252 -0.179938 0.125258 -0.165800 -0.081233 -0.419380 -0.093710 0.023097 -0.024389 0.057307 0.008161 0.019854 0.00000 1.64900508e+00 -1.14955780e+00 1.57638550e+00 2.75170974e+02 2.13738112e+01 1.99171691e+02 1.56769073e+01 -1.37794437e+01 1.05527379e+02 -5.6325 -4.3068 -0.0009 -0.0009 -0.0008 3.2123 24.6791 44.4134 71.9254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5896 44.4031 71.9243 114.0867 138.2646 160.0803 175.1225 216.3958 242.4832 275.4503 297.8277 324.2221 372.4061 431.4928 444.4908 476.9121 495.6463 515.2598 528.4759 577.2459 588.5856 593.4175 635.9843 652.7717 667.8258 677.2899 730.9600 734.3363 765.2910 767.8645 780.8554 846.2498 860.7740 874.7276 879.4302 919.6262 960.7878 967.2274 994.6750 1001.2663 1001.5545 1018.7626 1037.7082 1067.1094 1086.9989 1120.8872 1133.5807 1170.8311 1176.4064 1229.7971 1251.8258 1258.6220 1272.5428 1301.6357 1351.3812 1359.4689 1405.3870 1416.9930 1429.9531 1458.2952 1470.9382 1506.5120 1539.5810 1562.9762 1589.2387 1599.6708 1609.4458 1627.8334 3119.8166 3140.0720 3141.7154 3152.5240 3153.3104 3166.4268 3169.0742 3178.4746 3180.6096 3546.3917 8.0953 7.4106 4.9905 5.4438 5.0683 9.2339 4.2545 7.2450 5.3073 5.6897 5.8592 8.1355 5.6833 3.5681 3.5536 4.8124 8.0588 4.9090 3.2415 6.6249 1.8838 2.3043 6.2368 5.6560 3.0174 6.6921 3.7692 4.7949 2.1680 1.3138 1.6742 5.4161 1.4477 1.5368 1.4514 6.1328 1.3817 1.3658 1.3524 6.6595 1.3336 3.0679 2.3834 2.3106 2.6097 1.6912 1.5972 1.0729 1.0603 1.9782 1.6621 1.6410 2.1143 2.2837 2.8272 4.2275 4.7321 2.4571 2.3920 2.6541 2.9864 3.6804 9.2950 5.8573 3.9668 6.2786 7.9132 6.1338 1.0882 1.0884 1.0860 1.0906 1.0936 1.0952 1.1002 1.1002 1.0926 1.0777 0.0029 0.0086 0.0152 0.0417 0.0571 0.1394 0.0769 0.1999 0.1839 0.2543 0.3062 0.5039 0.4644 0.3914 0.4137 0.6449 1.1664 0.7679 0.5334 1.3006 0.3845 0.4781 1.4863 1.4200 0.7929 1.8087 1.1865 1.5234 0.7481 0.4564 0.6015 2.2853 0.6320 0.6928 0.6614 3.0559 0.7515 0.7529 0.7883 3.9336 0.7882 1.8760 1.5121 1.5502 1.8168 1.2519 1.2092 0.8665 0.8646 1.7627 1.5346 1.5316 2.0172 2.2797 3.0421 4.6033 5.5067 2.9068 2.8817 3.3255 3.8070 4.9214 12.9809 8.4306 5.9030 9.4662 12.0769 9.5763 6.2404 6.3232 6.3154 6.3862 6.4068 6.4698 6.5103 6.5486 6.5123 7.9861 3.6019 0.1623 1.1190 0.8389 0.4046 0.6632 0.0714 0.2248 0.2047 4.7449 8.2775 2.8384 0.7509 1.5191 6.4293 7.7238 1.4291 3.4805 17.2089 2.5504 29.1482 23.6578 11.2537 4.5753 0.7385 18.5305 2.2566 3.7304 21.8118 116.2312 53.0165 2.8188 22.7299 1.1350 3.1539 11.9071 1.0440 2.1971 0.1583 45.0551 1.1479 8.7935 6.8595 12.1288 5.6006 2.4644 31.0090 1.5146 0.4151 2.7809 6.3867 2.6612 4.8837 13.2780 5.8623 3.8304 20.2960 23.7780 42.2483 13.1901 95.5915 121.8394 125.0263 20.6250 34.5552 31.4458 160.0931 119.6035 6.1259 9.8540 0.4899 6.8839 6.5209 7.9961 30.5533 12.1925 3.6973 55.3897 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 -0.07 0.13 -0.05 0.20 0.27 0.00 -0.04 -0.11 -0.01 0.02 -0.02 0.00 -0.03 -0.10 -0.02 0.05 0.02 0.00 0.01 -0.06 -0.03 0.09 0.10 -0.03 0.12 0.14 0.01 -0.11 -0.22 -0.02 0.05 0.03 0.00 0.00 -0.01 0.01 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