Gaussian 09 GINC-KIMIK2074 CBGUSER 000151679 EM64L-G09RevD.01 2-Sep-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 366.0821999999998 0 1 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11105.inp" -scrdir="/scratch/" chk=000151679.chk nprocshared=4 mem=3GB #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 000151679 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 79 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 20 20 21 21 22 22 23 19 15 16 8 8 10 11 17 30 31 18 10 13 15 16 12 14 18 20 14 24 25 17 19 19 21 22 26 23 27 23 28 29 1.8804 1.2265 1.2256 1.2527 1.2527 1.3536 1.3512 1.3682 1.0122 1.0124 1.4242 1.3818 1.3948 1.4695 1.4664 1.4438 1.385 1.3987 1.3984 1.3913 1.0863 1.0853 1.4952 1.4899 1.3457 1.3949 1.3948 1.0878 1.3949 1.087 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 17 30 4 4 5 10 10 13 6 6 9 6 6 12 11 11 18 9 9 14 11 11 13 2 2 9 3 3 10 7 7 15 8 8 12 1 1 16 12 12 22 18 18 23 20 20 23 21 21 22 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 30 31 31 5 18 18 13 15 15 9 16 16 12 14 14 18 20 20 14 24 24 13 25 25 9 17 17 10 19 19 15 19 19 12 21 21 16 17 17 22 26 26 23 27 27 23 28 28 22 29 29 116.4536 120.0507 119.7447 120.2046 122.3733 118.8081 118.8187 117.9808 120.9658 121.0534 124.0287 115.2189 120.7524 114.9938 123.983 121.0232 121.7297 118.7912 119.4791 119.5419 121.4169 119.0411 118.012 121.9101 120.0779 120.2059 121.4991 118.295 119.516 122.7051 117.7789 114.5528 125.3135 120.1337 121.2614 118.4849 120.2537 115.94 121.9858 122.0742 120.2725 120.838 118.8894 120.0006 122.3741 117.6252 119.9935 120.0145 119.992 120.0005 120.0355 119.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 30 30 31 31 4 4 5 5 13 13 15 15 10 10 15 15 10 10 13 13 6 6 9 9 6 6 14 14 6 6 12 12 11 11 20 20 11 11 18 18 9 9 24 24 2 2 9 9 3 3 10 10 7 7 15 15 8 8 12 12 12 12 26 26 18 18 27 27 20 20 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 10 10 11 11 17 17 17 17 18 18 18 18 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 11781 NPrTT= 61567 LenC2= 10185 LenP2D= 33079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 1.34D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00716 0.00817 0.01303 0.01610 0.01843 0.01898 0.01977 0.01999 0.02047 0.02092 0.02109 0.02127 0.02137 0.02146 0.02148 0.02157 0.02161 0.02168 0.02181 0.02214 0.02284 0.02347 0.02739 0.03129 0.04317 0.04838 0.09728 0.13820 0.15191 0.15799 0.15971 0.16001 0.16023 0.16029 0.16054 0.18418 0.20777 0.22052 0.22289 0.22665 0.23146 0.24453 0.24681 0.24808 0.24950 0.24989 0.25000 0.25011 0.25080 0.25402 0.26279 0.26614 0.28780 0.30975 0.32864 0.32921 0.35077 0.35164 0.35247 0.35268 0.35351 0.35385 0.35803 0.37725 0.39757 0.39925 0.42056 0.42653 0.43815 0.44283 0.44622 0.45569 0.45611 0.46469 0.46685 0.47717 0.48771 0.50894 0.52626 0.53214 0.55006 0.58329 0.74029 0.82123 0.88605 0.93005 RFO step: Lambda=-2.40678646D-07. 1 2 3 0.00131353 0.00000114 0.00000000 0.00000099 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.68389 2.40383 2.39185 2.44294 2.43914 2.56103 2.59246 2.57927 1.93262 1.92504 2.81067 2.69220 2.67732 2.78966 2.88871 2.82231 2.69033 2.69115 2.68480 2.65207 2.06729 2.06452 2.84926 2.77477 2.63071 2.66772 2.66411 2.06705 2.66252 2.06620 2.67288 2.06859 2.06811 2.07733 2.05179 2.11439 2.11701 2.16602 2.05154 2.06482 2.06303 2.11484 2.10523 2.14023 2.03282 2.11011 2.00350 2.12360 2.15358 2.19843 2.04659 2.03639 2.08244 2.07811 2.12264 2.07816 2.10990 2.09504 2.14920 2.07658 2.05740 2.10938 2.15410 2.01970 1.99017 2.19546 2.09752 2.13194 2.01354 2.13476 2.03824 2.07908 2.16585 2.12345 2.04593 2.11380 2.08599 2.07545 2.12143 2.09827 2.08770 2.09719 2.08598 2.09173 2.10529 -0.00159 3.13231 -3.11352 -0.04532 0.00002 -3.13228 3.13816 0.00586 -2.57615 0.64607 0.60664 -2.45433 0.03732 -3.09625 -3.11803 0.03159 -0.02616 3.11258 3.12911 -0.01534 -3.13692 0.00379 -0.00942 3.13129 -0.04235 3.10265 3.09170 -0.04649 -2.64430 0.56376 0.57211 -2.50301 0.05520 -3.07226 3.11697 -0.01049 0.21141 -3.01639 -2.99631 0.05907 3.04811 -0.09580 -0.03328 3.10600 -0.01770 3.10988 3.12682 -0.02878 -0.01555 3.11732 3.12688 -0.02343 0.02404 -3.11063 -3.12105 0.02747 0.00386 3.13838 -3.12791 0.00660 3.02144 -0.09347 -0.03939 3.12889 -0.01155 3.13746 3.13245 -0.00173 -0.00804 -3.12919 3.10614 -0.01502 0.03291 -3.12928 -3.11614 0.00485 0.00001 -0.00001 0.00002 -0.00013 -0.00007 0.00005 -0.00009 -0.00003 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00001 -0.00002 -0.00003 0.00007 0.00003 0.00008 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00011 -0.00007 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 0.00002 0.00005 0.00012 -0.00011 0.00000 0.00000 -0.00001 0.00010 -0.00019 0.00004 0.00003 -0.00014 0.00019 0.00007 0.00010 0.00003 -0.00009 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00001 -0.00002 -0.00011 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00008 -0.00004 -0.00003 -0.00008 0.00000 0.00008 -0.00008 0.00002 0.00010 0.00033 -0.00023 -0.00012 0.00000 -0.00010 0.00010 -0.00005 -0.00004 0.00009 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00009 0.00003 0.00002 0.00000 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0.00006 0.00021 0.00002 0.00024 -0.00026 -0.00004 -0.00015 0.00007 -0.00031 -0.00009 0.00011 -0.00011 -0.00011 -0.00033 0.00002 -0.00002 0.00000 -0.00024 -0.00007 0.00018 -0.00030 -0.00007 0.00000 -0.00002 0.00016 -0.00039 0.00018 -0.00002 -0.00010 -0.00008 0.00019 -0.00008 0.00014 -0.00021 0.00000 -0.00006 -0.00010 -0.00022 0.00005 -0.00005 0.00000 -0.00001 0.00005 -0.00003 -0.00007 -0.00001 -0.00002 0.00007 0.00007 -0.00011 0.00003 0.00000 0.00001 0.00000 0.00009 -0.00013 0.00004 -0.00013 0.00004 0.00008 -0.00014 0.00004 0.00011 0.00032 -0.00019 -0.00015 0.00002 -0.00025 0.00023 -0.00013 -0.00007 0.00020 0.00001 -0.00011 0.00011 -0.00007 0.00005 0.00002 -0.00012 0.00022 -0.00011 -0.00012 -0.00006 0.00014 0.00003 0.00001 -0.00005 0.00002 0.00010 -0.00012 0.00000 0.00005 -0.00006 0.00008 -0.00013 0.00005 -0.00009 0.00001 0.00008 -0.00051 -0.00058 -0.00036 -0.00015 0.00059 0.00114 -0.00073 -0.00018 0.00007 0.00069 0.00001 0.00063 0.00085 0.00092 0.00129 0.00136 -0.00052 -0.00054 -0.00096 -0.00098 0.00029 0.00005 0.00075 0.00050 -0.00269 -0.00186 -0.00276 -0.00192 -0.00050 -0.00009 -0.00072 -0.00031 0.00044 0.00061 0.00066 0.00083 0.00111 0.00043 0.00070 0.00002 -0.00039 -0.00030 -0.00003 0.00005 -0.00009 -0.00025 -0.00006 -0.00023 -0.00057 -0.00109 -0.00034 -0.00085 0.00122 0.00200 0.00036 0.00114 0.00042 -0.00037 0.00100 0.00021 -0.00058 -0.00039 0.00006 0.00025 -0.00004 0.00019 -0.00013 0.00011 -0.00014 -0.00002 -0.00034 -0.00021 0.00013 0.00000 -0.00011 -0.00024 3.68391 2.40381 2.39184 2.44270 2.43907 2.56121 2.59216 2.57920 1.93261 1.92503 2.81084 2.69181 2.67749 2.78964 2.88860 2.82223 2.69052 2.69107 2.68494 2.65186 2.06728 2.06446 2.84917 2.77454 2.63076 2.66767 2.66410 2.06704 2.66257 2.06617 2.67281 2.06858 2.06809 2.07740 2.05186 2.11428 2.11704 2.16603 2.05155 2.06481 2.06312 2.11472 2.10527 2.14010 2.03286 2.11020 2.00337 2.12365 2.15369 2.19875 2.04640 2.03623 2.08246 2.07786 2.12287 2.07803 2.10983 2.09524 2.14921 2.07647 2.05751 2.10931 2.15415 2.01972 1.99005 2.19568 2.09742 2.13182 2.01348 2.13490 2.03827 2.07909 2.16580 2.12347 2.04604 2.11368 2.08599 2.07550 2.12137 2.09835 2.08757 2.09724 2.08589 2.09174 2.10538 -0.00210 3.13174 -3.11388 -0.04547 0.00061 -3.13114 3.13744 0.00569 -2.57608 0.64676 0.60664 -2.45370 0.03817 -3.09533 -3.11674 0.03294 -0.02668 3.11203 3.12816 -0.01632 -3.13663 0.00384 -0.00867 3.13179 -0.04504 3.10079 3.08894 -0.04842 -2.64480 0.56367 0.57139 -2.50332 0.05564 -3.07166 3.11763 -0.00966 0.21253 -3.01596 -2.99561 0.05910 3.04772 -0.09610 -0.03331 3.10605 -0.01779 3.10963 3.12676 -0.02901 -0.01613 3.11623 3.12654 -0.02428 0.02526 -3.10862 -3.12069 0.02861 0.00429 3.13800 -3.12691 0.00681 3.02086 -0.09385 -0.03933 3.12915 -0.01160 3.13765 3.13231 -0.00162 -0.00818 -3.12921 3.10580 -0.01523 0.03304 -3.12927 -3.11625 0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000028 0.009594 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.937491e-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 R31 R32 R33 1 2 3 4 5 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 20 20 21 21 22 22 23 19 15 16 8 8 10 11 17 30 31 18 10 13 15 16 12 14 18 20 14 24 25 17 19 19 21 22 26 23 27 23 28 29 1.9494 1.2721 1.2657 1.2927 1.2907 1.3552 1.3719 1.3649 1.0227 1.0187 1.4873 1.4246 1.4168 1.4762 1.5286 1.4935 1.4237 1.4241 1.4207 1.4034 1.094 1.0925 1.5078 1.4683 1.3921 1.4117 1.4098 1.0938 1.4089 1.0934 1.4144 1.0947 1.0944 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 17 17 30 4 4 5 10 10 13 6 6 9 6 6 12 11 11 18 9 9 14 11 11 13 2 2 9 3 3 10 7 7 15 8 8 12 1 1 16 12 12 22 18 18 23 20 20 23 21 21 22 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 30 31 31 5 18 18 13 15 15 9 16 16 12 14 14 18 20 20 14 24 24 13 25 25 9 17 17 10 19 19 15 19 19 12 21 21 16 17 17 22 26 26 23 27 27 23 28 28 22 29 29 119.0222 117.5589 121.1454 121.2955 124.104 117.5448 118.3053 118.2031 121.1716 120.6206 122.626 116.4719 120.9006 114.7924 121.6736 123.3912 125.9607 117.2609 116.6764 119.3149 119.0669 121.6181 119.0698 120.8882 120.037 123.14 118.9795 117.8804 120.8588 123.4207 115.7203 114.0282 125.7904 120.1793 122.1512 115.3674 122.3128 116.7826 119.1223 124.094 121.6645 117.2234 121.112 119.5182 118.9143 121.5492 120.222 119.6162 120.1604 119.5179 119.8471 120.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 30 30 31 31 4 4 5 5 13 13 15 15 10 10 15 15 10 10 13 13 6 6 9 9 6 6 14 14 6 6 12 12 11 11 20 20 11 11 18 18 9 9 24 24 2 2 9 9 3 3 10 10 7 7 15 15 8 8 12 12 12 12 26 26 18 18 27 27 20 20 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 10 10 11 11 17 17 17 17 18 18 18 18 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 16 12 14 15 19 15 19 12 21 12 21 6 16 6 16 14 24 14 24 2 17 2 17 3 19 3 19 18 20 18 20 13 25 13 25 8 21 8 21 22 26 22 26 11 25 11 25 7 19 7 19 1 17 1 17 1 16 1 16 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 -0.0911 179.4684 -178.3913 -2.5967 0.0014 -179.4662 179.8035 0.3359 -147.6024 37.0169 34.7577 -140.623 2.1384 -177.402 -178.6499 1.8097 -1.4988 178.3375 179.285 -0.8787 -179.7325 0.2171 -0.5398 179.4098 -2.4262 177.7685 177.1414 -2.664 -151.5073 32.3013 32.7794 -143.412 3.1625 -176.0278 178.5892 -0.6011 12.1131 -172.8265 -171.6758 3.3846 174.6438 -5.489 -1.9066 177.9606 -1.0142 178.1832 179.1538 -1.6489 -0.8911 178.6093 179.1571 -1.3425 1.3773 -178.2258 -178.823 1.574 0.2214 179.8157 -179.216 0.3783 173.1155 -5.3552 -2.2569 179.2724 -0.662 179.7631 179.4759 -0.099 -0.4604 -179.2896 177.9688 -0.8604 1.8856 -179.2945 -178.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.0821999999998 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.211568 0.000000 3.046902 5.339337 0.000000 8.955148 7.973134 6.419804 0.000000 7.134272 5.791887 4.831784 2.195264 0.000000 5.241954 4.752269 2.651608 4.647218 2.909840 0.000000 3.168999 2.711830 4.793021 9.243313 7.101775 5.606122 0.000000 8.046431 6.918500 5.466200 1.252742 1.252712 3.459748 8.242457 0.000000 4.747257 2.340313 3.576408 6.071559 3.911743 2.415512 3.749969 4.919610 0.000000 4.231466 3.586778 2.328756 5.577812 3.562156 1.353556 4.254632 4.424933 1.381775 0.000000 6.474731 4.948213 4.002152 4.149215 2.513829 1.351193 6.375568 2.897144 2.729492 2.299413 0.000000 7.588606 6.378791 4.821538 3.583657 2.755689 2.357704 7.779792 2.460171 4.172138 3.595493 1.443786 0.000000 6.141409 2.809227 4.708360 5.682408 3.628262 2.795786 4.902984 4.528364 1.394759 2.379724 2.379921 3.717749 0.000000 6.905801 4.197936 4.888589 4.725304 2.939092 2.415805 6.136362 3.535664 2.407199 2.729060 1.385033 2.462530 1.391286 0.000000 4.231303 1.226484 4.113036 7.320999 5.128708 3.749106 2.409901 6.234794 1.469463 2.481549 4.198531 5.640411 2.493819 3.762426 0.000000 2.864734 4.114062 1.225584 6.446802 4.563676 2.381960 3.772377 5.403375 2.476219 1.466373 3.618108 4.736763 3.737798 4.194477 2.887654 0.000000 2.833336 2.378277 3.596343 8.016789 5.883665 4.241204 1.368172 6.978153 2.545170 2.892166 5.059582 6.444093 3.834548 4.951292 1.495202 2.481943 0.000000 8.282089 7.208543 5.472879 2.305928 2.306028 3.237212 8.583447 1.424227 5.049690 4.454161 2.482958 1.398728 4.582296 3.345956 6.485613 5.497183 7.256946 0.000000 1.880415 3.575959 2.386420 7.645485 5.648341 3.736194 2.410693 6.632847 2.870267 2.531089 4.830001 6.080022 4.265022 5.094897 2.463095 1.489880 1.345720 6.851091 0.000000 8.234939 7.153736 5.435406 4.721886 4.151976 3.198012 8.527603 3.730156 4.997754 4.406604 2.446344 1.398351 4.533637 3.305336 6.430939 5.451789 7.202730 2.415959 6.800837 0.000000 9.468225 8.575412 6.546785 2.696197 3.557104 4.473243 9.939712 2.422600 6.406263 5.757037 3.755412 2.422407 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7.731004 2.899838 2.537902 4.887411 6.162506 4.316372 5.142342 2.514292 1.468343 1.392110 7.412772 0.000000 7.785740 7.412362 4.775748 4.779856 4.287752 2.807660 8.384361 3.808286 5.036443 4.130278 2.488544 1.420734 4.862333 3.740395 6.461813 4.987725 7.025913 2.421412 6.401756 0.000000 10.190655 8.798897 7.283903 2.800356 3.531584 4.875956 10.310612 2.450341 6.639049 6.142096 3.883858 2.483993 5.934322 4.542104 8.108462 7.299379 8.993796 1.411697 8.624189 2.818523 0.000000 9.047738 8.795938 5.974626 5.012673 5.013779 4.205472 9.786220 4.280344 6.434068 5.534529 3.803668 2.471605 6.170196 4.951105 7.867072 6.322266 8.426950 2.801386 7.757651 1.409785 2.439151 0.000000 10.182395 9.417147 7.139673 4.198018 4.717819 5.071318 10.673436 3.755751 7.129560 6.408059 4.354872 2.867610 6.625587 5.278243 8.601195 7.369582 9.322522 2.436795 8.776751 2.448572 1.408944 1.414427 0.000000 6.876552 2.586236 5.835767 5.567153 4.378264 3.920990 5.037491 4.892734 2.170248 3.429729 3.443251 4.746023 1.093961 2.185424 2.718442 4.734673 4.213122 5.289808 4.948122 5.842062 6.646996 7.099403 7.446505 0.000000 8.124627 4.977880 6.111434 3.266284 2.674531 3.426711 7.084213 2.638384 3.427322 3.869221 2.194832 2.823494 2.167501 1.092496 4.677315 5.396042 5.973227 2.965087 6.212384 4.093757 4.236473 5.099012 5.156620 2.523972 0.000000 6.922975 7.088022 3.904117 5.731909 4.980996 2.427853 7.767386 4.688259 4.712105 3.630098 2.631530 2.153322 4.822402 3.944689 6.041487 4.241624 6.417305 3.405186 5.666956 1.093835 3.912212 2.185768 3.446654 5.856997 4.522135 0.000000 11.158732 9.484677 8.297341 2.477687 3.765785 5.833198 11.138230 2.608580 7.435681 7.053817 4.757762 3.459311 6.609039 5.220680 8.884162 8.264361 9.847619 2.163558 9.552479 3.911389 1.093388 3.441904 2.189228 7.211913 4.740818 5.004856 0.000000 9.257541 9.500999 6.175329 6.085769 6.077993 4.832659 10.282516 5.373479 7.127651 6.112097 4.657694 3.455544 7.002271 5.862749 8.509798 6.696759 8.930934 3.895859 8.141886 2.170492 3.433246 1.094651 2.180520 7.961920 6.082845 2.515992 4.354087 0.000000 11.161547 10.505547 8.085066 4.861082 5.637600 6.136445 11.748687 4.619042 8.220377 7.478456 5.448500 3.961991 7.704977 6.347819 9.690860 8.389906 10.394785 3.429311 9.813195 3.443220 2.172013 2.185265 1.094397 8.504471 6.164898 4.357861 2.525806 2.521908 0.000000 4.217029 2.248266 5.715509 10.057685 8.304073 6.120031 1.022698 9.113401 3.965931 4.779859 6.745641 8.228204 4.917981 6.259211 2.496716 4.576356 2.049504 9.234749 3.343478 8.853710 10.598296 10.262603 11.064247 4.806301 7.075827 8.318834 11.368018 10.827305 12.150628 0.000000 2.761208 3.699858 5.058349 10.904709 9.027445 6.273293 1.018690 9.832922 4.619821 4.939573 7.199395 8.603689 5.862432 7.052172 3.366957 4.179087 2.083007 9.755004 2.718124 8.997617 11.054331 10.381453 11.338784 6.036065 8.007474 8.303990 11.914727 10.804099 12.399321 1.779321 0.000000 0.4581718 0.0979719 0.0837303 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= 239 240 240 240 240 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11781 NPrTT= 61567 LenC2= 10023 LenP2D= 32421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 1.53D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 237 237 237 237 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1053.05716642061 -1052.36881349266 0.688352927957 -1051.18939753263 1.179415960023 -1053.26979605584 -2.080398523206 -1053.30204532512 -0.032249269279 -1053.39636610258 -0.094320777465 -1053.47836977780 -0.082003675219 -1053.50984242674 -0.031472648933 -1053.51578661829 -0.005944191560 -1053.51748923226 -0.001702613969 -1053.51763334491 -0.000144112646 -1053.51764079889 -0.000007453985 -1053.51764261620 -0.000001817310 -1053.51764320010 -0.000000583893 -1053.51764337255 -0.000000172457 -1053.51764345362 -0.000000081062 -1053.51764347498 -0.000000021361 -1053.51764347903 -0.000000004047 -1053.51764347980 -0.000000000774 -1053.51764347996 -0.000000000162 -1053.51764348000 -0.000000000039 -1053.51764348006 -0.000000000058 -1053.51764348 22 1.041669624416e+03 -6.006221319359e+03 2.135991032292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 204603 IEndB= 204603 NGot= 402653184 MDV= 402526478 LenX= 402526478 LenY= 402465028 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. Fock matrices will be formed incrementally for 20 cycles. 3.36158970e-01 1.27473716e+00 -1.82192357e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015640599 -0.018555174 0.003466468 -0.030964800 0.055843499 -0.002771912 0.015061641 -0.056896082 0.003948823 0.035869043 -0.004551396 0.036859072 -0.050387506 0.014792534 0.005279926 -0.003496867 -0.004626363 -0.003470227 0.000199981 -0.002844946 0.000004486 0.002641131 -0.001865010 -0.001111876 -0.008938281 0.010323523 0.000869190 0.015425860 -0.007130045 -0.001218398 -0.011310417 -0.010235135 0.004951374 0.012512931 -0.001509245 -0.006025793 0.003676121 0.019076882 -0.003120220 -0.007677853 0.019691565 -0.006153323 0.022493745 -0.039382778 0.002133331 -0.036104649 0.019500992 0.001647767 -0.020731742 0.034979403 -0.001259337 0.016719544 -0.007081173 -0.021363540 0.036697344 -0.020603593 -0.001750024 -0.000064898 -0.000076318 -0.006967884 0.018603815 -0.004384311 0.004547929 0.003764039 -0.002330701 -0.010507165 0.007671554 -0.001821111 0.000913655 -0.006365418 0.003701521 0.000497007 0.005257223 0.002327408 -0.000384060 -0.005558567 0.000762533 -0.001270430 -0.002900024 0.001474766 0.007324694 0.001926255 -0.001382416 -0.005769588 0.005532870 -0.001460662 0.000484252 0.000642396 0.007454019 -0.000674479 -0.004553873 -0.003192184 0.000890280 0.056896082 0.016204386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.55046100943 -1053.55062817145 -0.000167162019 -1053.55062774099 0.000000430460 -1053.55062862945 -0.000000888459 -1053.55062845643 0.000000173021 -1053.55062990234 -0.000001445911 -1053.55063005743 -0.000000155088 -1053.55063006078 -0.000000003350 -1053.55063006093 -0.000000000151 -1053.55063006103 -0.000000000105 -1053.55063006101 0.000000000027 -1053.55063006 11 1.039954782676e+03 -5.899534463632e+03 2.083487969043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 204603 IEndB= 204603 NGot= 402653184 MDV= 402526478 LenX= 402526478 LenY= 402465028 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814766 -18.814381 -18.798015 -18.766730 -14.223740 -14.054900 -14.031549 -10.032219 -10.009099 -10.004102 -9.991977 -9.989709 -9.984535 -9.978630 -9.965047 -9.960493 -9.954588 -9.950080 -9.949799 -9.945360 -9.943620 -9.939310 -1.123098 -0.993248 -0.967354 -0.962597 -0.905905 -0.889655 -0.831362 -0.793950 -0.774910 -0.760657 -0.751404 -0.731015 -0.699088 -0.660497 -0.652250 -0.623161 -0.608279 -0.582431 -0.561130 -0.554290 -0.538281 -0.519654 -0.499309 -0.491004 -0.479271 -0.476233 -0.464514 -0.459261 -0.457381 -0.433995 -0.433392 -0.427567 -0.415492 -0.409982 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0.51355 0.24061 0.51339 0.23944 0.47817 0.16365 0.48379 0.17907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H 0.068945 -0.206249 -0.148851 -0.191911 -0.183012 0.020392 -0.652906 -0.011582 0.486367 -0.331027 0.127072 0.247132 -0.291263 -0.290425 -0.125917 0.151421 0.624134 0.227947 -0.709196 -0.332412 -0.349815 -0.232178 -0.212925 0.293637 0.261235 0.295726 0.277315 0.245847 0.247172 0.358182 0.337143 0.00000 -1.28893062e-01 5.83377649e-01 -9.89496792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3276 1.4828 -2.5150 2.9379 -98.6815 -153.1474 -147.0053 -15.0879 -13.3507 -5.9829 34.2633 -20.2027 -14.0606 -15.0879 -13.3507 -5.9829 26.8365 51.0645 51.2887 61.2395 -42.4037 -21.4331 41.3617 -7.0701 18.9138 7.2389 -7965.1483 -2058.2544 -1022.4992 -801.3085 -552.8136 -519.5618 -511.5204 -476.9246 -494.8576 -2140.7336 -1922.0204 -517.5322 -160.1952 -208.2067 -259.1416 0 -1053.5506301 6.299E-9 4.88E-5 25.4739024,-15.0202068,-10.4536956,-11.2174761,-9.9259198,-4.4481723 C01 [X(C15H8Br1N3O4)] -0.1288931 0.5833776 -0.9894968 @ -0.000004175 0.000000262 -0.000009976 -0.000013538 -0.000007648 -0.000009447 0.000007438 0.000002094 -0.000070242 -0.000090312 -0.000092354 -0.000028256 0.000066762 0.000014783 -0.000022920 0.000109400 0.000070033 0.000039092 0.000037904 0.000040617 0.000038179 0.000045942 0.000017186 0.000088372 0.000015463 -0.000093062 -0.000065089 -0.000111785 0.000056311 -0.000003471 0.000006918 -0.000116338 -0.000100874 -0.000087398 0.000060992 0.000130397 0.000125912 0.000013724 0.000012357 -0.000083619 0.000094239 0.000050275 0.000008302 -0.000036504 0.000042135 -0.000038666 0.000031359 0.000108028 -0.000073379 0.000007510 0.000003696 0.000002408 0.000036730 -0.000046240 0.000072736 -0.000024474 -0.000023435 0.000015894 -0.000051693 -0.000059312 0.000006365 -0.000004940 -0.000011381 -0.000001917 0.000005645 0.000026048 0.000035162 -0.000007272 -0.000028234 -0.000023473 -0.000002919 -0.000001576 -0.000007826 -0.000014440 -0.000020502 0.000003720 -0.000002621 -0.000009677 -0.000004349 -0.000006677 -0.000003238 -0.000017708 0.000012258 -0.000021408 -0.000004583 0.000000838 0.000003350 -0.000004903 -0.000000898 -0.000002276 0.000007306 -0.000002740 -0.000004375 366.0821999999998 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000151679 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H8BrN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.0821999999998 0 1 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12310.inp" -scrdir="/scratch/" chk=000151679-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151679 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 79 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000061 0.035659 0.010753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.583077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.5410315969 247 579 247 79 79 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.0821999999998 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.289471 0.000000 3.119944 5.510367 0.000000 10.706268 7.998292 8.260651 0.000000 8.802204 6.432869 6.552054 2.282181 0.000000 5.373889 4.853369 2.785265 5.542263 4.027042 0.000000 3.195120 2.683237 4.861751 10.022808 8.196602 5.634936 0.000000 9.490335 7.163170 7.008523 1.292748 1.290737 4.333599 8.992194 0.000000 4.849108 2.418789 3.713903 6.363794 4.727724 2.438897 3.754127 5.334848 0.000000 4.333449 3.698593 2.433841 6.442015 4.755373 1.355239 4.280509 5.271854 1.424648 0.000000 6.634026 5.088010 4.156856 4.246032 2.985225 1.371871 6.437695 3.103975 2.788904 2.350041 0.000000 7.771833 6.572108 4.972061 3.630979 2.942352 2.414728 7.883235 2.548448 4.279475 3.675240 1.493503 0.000000 6.265473 2.897395 4.870124 5.255406 3.887452 2.827278 4.923504 4.386791 1.416775 2.438168 2.436789 3.832496 0.000000 7.043345 4.297985 5.050067 4.039963 2.896294 2.441289 6.165989 3.128820 2.433891 2.777557 1.423664 2.568607 1.403415 0.000000 4.317474 1.272052 4.239657 7.670038 5.979519 3.782036 2.410852 6.691642 1.476227 2.527056 4.264637 5.754209 2.513382 3.791551 0.000000 2.921636 4.245231 1.265710 7.862772 6.088675 2.453637 3.804928 6.646688 2.569660 1.528638 3.727767 4.858848 3.852467 4.305190 2.974455 0.000000 2.894778 2.397907 3.682054 8.864635 7.045888 4.274022 1.364891 7.787318 2.556227 2.920923 5.126619 6.550488 3.865153 4.989176 1.507765 2.526984 0.000000 9.070057 7.414994 6.315409 2.379437 2.387213 3.720554 8.981695 1.487343 5.289680 4.900850 2.599339 1.424098 4.561020 3.182807 6.748106 6.161611 7.686148 0.000000 1.949429 3.652174 2.409420 8.904782 7.053575 3.755220 2.454244 7.731004 2.899838 2.537902 4.887411 6.162506 4.316371 5.142342 2.514292 1.468343 1.392110 7.412773 0.000000 7.785740 7.412362 4.775748 4.779856 4.287753 2.807660 8.384361 3.808287 5.036443 4.130278 2.488545 1.420734 4.862334 3.740395 6.461813 4.987725 7.025913 2.421413 6.401756 0.000000 10.190655 8.798897 7.283904 2.800356 3.531584 4.875955 10.310613 2.450340 6.639048 6.142096 3.883858 2.483993 5.934322 4.542103 8.108462 7.299379 8.993797 1.411697 8.624189 2.818524 0.000000 9.047738 8.795938 5.974626 5.012673 5.013780 4.205471 9.786221 4.280344 6.434068 5.534529 3.803668 2.471605 6.170196 4.951105 7.867071 6.322266 8.426951 2.801386 7.757650 1.409785 2.439152 0.000000 10.182395 9.417147 7.139673 4.198018 4.717819 5.071318 10.673436 3.755751 7.129559 6.408059 4.354871 2.867609 6.625587 5.278242 8.601194 7.369581 9.322522 2.436795 8.776751 2.448572 1.408944 1.414427 0.000000 6.876552 2.586237 5.835767 5.567152 4.378264 3.920989 5.037491 4.892733 2.170248 3.429729 3.443251 4.746023 1.093961 2.185424 2.718443 4.734674 4.213122 5.289808 4.948122 5.842062 6.646996 7.099403 7.446504 0.000000 8.124628 4.977881 6.111435 3.266284 2.674531 3.426711 7.084214 2.638384 3.427322 3.869221 2.194832 2.823495 2.167502 1.092497 4.677315 5.396043 5.973228 2.965086 6.212385 4.093758 4.236472 5.099011 5.156620 2.523972 0.000000 6.922975 7.088023 3.904118 5.731909 4.980995 2.427853 7.767387 4.688259 4.712105 3.630098 2.631530 2.153321 4.822403 3.944689 6.041487 4.241624 6.417306 3.405186 5.666957 1.093834 3.912212 2.185768 3.446653 5.856997 4.522135 0.000000 11.158732 9.484677 8.297341 2.477688 3.765785 5.833198 11.138230 2.608580 7.435680 7.053817 4.757762 3.459312 6.609039 5.220680 8.884162 8.264361 9.847619 2.163558 9.552479 3.911390 1.093388 3.441904 2.189228 7.211912 4.740818 5.004856 0.000000 9.257541 9.501000 6.175330 6.085769 6.077993 4.832659 10.282517 5.373478 7.127651 6.112098 4.657694 3.455543 7.002271 5.862748 8.509799 6.696759 8.930934 3.895859 8.141887 2.170492 3.433246 1.094650 2.180520 7.961920 6.082845 2.515992 4.354087 0.000000 11.161546 10.505547 8.085067 4.861082 5.637600 6.136445 11.748687 4.619042 8.220377 7.478456 5.448500 3.961991 7.704977 6.347819 9.690859 8.389906 10.394785 3.429311 9.813195 3.443220 2.172013 2.185265 1.094397 8.504471 6.164897 4.357860 2.525806 2.521908 0.000000 4.217029 2.248265 5.715509 10.057684 8.304073 6.120031 1.022698 9.113401 3.965931 4.779859 6.745641 8.228204 4.917980 6.259211 2.496716 4.576356 2.049503 9.234749 3.343478 8.853710 10.598296 10.262602 11.064247 4.806301 7.075827 8.318833 11.368017 10.827305 12.150627 0.000000 2.761208 3.699858 5.058349 10.904709 9.027444 6.273294 1.018690 9.832922 4.619821 4.939573 7.199395 8.603689 5.862432 7.052172 3.366958 4.179088 2.083007 9.755004 2.718124 8.997617 11.054331 10.381452 11.338784 6.036066 8.007475 8.303990 11.914727 10.804100 12.399321 1.779321 0.000000 C15H8BrN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.0821999999998 AuxInfo=1/0/N:22,23,20,21,13,14,12,9,11,18,19,17,10,15,16,1,7,6,8,2,3,4,5/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1,22.1,23.1/rA:31BrO1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s6s9;s6;s11;s9;s11s13;s2s9;s3s10;s7s15;s8s12;s1s16s17;s12;s18;s20;s21s22;s13;s14;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4581718 0.0979719 0.0837303 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= 11781 NPrTT= 61567 LenC2= 10023 LenP2D= 32421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 1.53D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 237 237 237 237 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1053.06484773872 -1053.08661520676 -0.021767468041 -1044.30642359716 8.780191609598 -1052.93784173270 -8.631418135544 -1050.13640120784 2.801440524865 -1053.46389673671 -3.327495528868 -1053.48187833862 -0.017981601913 -1053.52991972183 -0.048041383212 -1053.54203895987 -0.012119238041 -1053.54987602080 -0.007837060929 -1053.55029613136 -0.000420110562 -1053.55060419716 -0.000308065798 -1053.55063438240 -0.000030185243 -1053.55064918656 -0.000014804153 -1053.55065469046 -0.000005503905 -1053.55065774277 -0.000003052303 -1053.55065820312 -0.000000460357 -1053.55065827717 -0.000000074043 -1053.55065828322 -0.000000006055 -1053.55065828353 -0.000000000310 -1053.55065828353 0.000000000005 -1053.55065828353 -0.000000000001 -1053.55065828356 -0.000000000030 -1053.55065828 23 1.039954574111e+03 -5.899533992168e+03 2.083487728176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 205003 IEndB= 205003 NGot= 402653184 MDV= 402526078 LenX= 402526078 LenY= 402464628 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652623 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.38D-14 1.04D-09 XBig12= 1.65D+03 2.47D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.38D-14 1.04D-09 XBig12= 1.03D+03 1.05D+01. 93 vectors produced by pass 2 Test12= 1.38D-14 1.04D-09 XBig12= 5.22D+00 3.40D-01. 93 vectors produced by pass 3 Test12= 1.38D-14 1.04D-09 XBig12= 6.80D-03 7.45D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.04D-09 XBig12= 1.84D-06 1.15D-04. 31 vectors produced by pass 5 Test12= 1.38D-14 1.04D-09 XBig12= 2.32D-10 9.16D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.04D-09 XBig12= 3.58D-14 2.48D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.04D-09 XBig12= 4.03D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 497 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.737 -25.334 264.720 -8.918 -1.226 95.874 719.062 -88.911 818.292 -31.620 -38.800 181.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4537.500S Sat Sep 2 16:42:59 2017 -18.81477 -18.81438 -18.79801 -18.76673 -14.22374 -14.05490 -14.03156 -10.03222 -10.00910 -10.00411 -9.99197 -9.98972 -9.98455 -9.97864 -9.96505 -9.96050 -9.95460 -9.95009 -9.94979 -9.94536 -9.94362 -9.93931 -1.12310 -0.99325 -0.96735 -0.96260 -0.90591 -0.88966 -0.83136 -0.79395 -0.77491 -0.76066 -0.75140 -0.73102 -0.69909 -0.66050 -0.65225 -0.62316 -0.60828 -0.58243 -0.56113 -0.55429 -0.53828 -0.51966 -0.49931 -0.49101 -0.47927 -0.47623 -0.46451 -0.45926 -0.45738 -0.43400 -0.43339 -0.42757 -0.41549 -0.40998 -0.39439 -0.39017 -0.38871 -0.37995 -0.37271 -0.36324 -0.36205 -0.35441 -0.34346 -0.33228 -0.29576 -0.29157 -0.28369 -0.27856 -0.27404 -0.27272 -0.26513 -0.25637 -0.25168 -0.24574 -0.23308 -0.21934 -0.21822 -0.16288 -0.14782 -0.11017 -0.08553 -0.06919 -0.06017 -0.04936 -0.02774 0.01772 0.02446 0.04089 0.04227 0.04717 0.06809 0.07256 0.08068 0.09880 0.10104 0.10565 0.11076 0.11793 0.12054 0.13431 0.14458 0.15177 0.15291 0.16358 0.17399 0.17825 0.18434 0.19129 0.19520 0.21524 0.21675 0.22196 0.22874 0.23471 0.23975 0.24666 0.25741 0.25891 0.27588 0.28078 0.28364 0.28713 0.29311 0.30139 0.30446 0.31177 0.31545 0.32347 0.33296 0.33383 0.33788 0.34594 0.34928 0.35503 0.35784 0.36115 0.37127 0.37585 0.37984 0.38396 0.39251 0.40004 0.40249 0.41007 0.41173 0.42110 0.42643 0.43176 0.43799 0.45190 0.45399 0.46224 0.46865 0.47454 0.48139 0.48938 0.50132 0.50921 0.52411 0.52963 0.53795 0.54875 0.55029 0.56519 0.57615 0.58335 0.58607 0.59415 0.60380 0.61155 0.62930 0.64118 0.65806 0.67182 0.67908 0.68924 0.70161 0.71728 0.73294 0.75283 0.75565 0.78178 0.79454 0.80513 0.81574 0.82222 0.83277 0.85198 0.85931 0.87113 0.88238 0.90020 0.92175 0.93285 0.93942 0.95154 0.96588 0.99500 1.00356 1.00561 1.01781 1.03982 1.06486 1.07847 1.10883 1.11507 1.12722 1.14492 1.18073 1.20427 1.21461 1.24991 1.28773 1.31827 1.38281 1.41136 1.44700 1.50366 1.58965 1.65961 1.70583 1.73053 7.88151 22.21484 22.34823 22.45604 22.49903 22.53340 22.54411 22.55962 22.59751 22.61185 22.63697 22.66756 22.67500 22.70985 22.73898 22.74504 31.31786 31.45617 31.53958 41.44764 41.51045 41.52678 41.55535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H 0.068977 -0.206255 -0.148820 -0.191900 -0.182979 0.020524 -0.652890 -0.011633 0.486771 -0.331555 0.126932 0.247118 -0.291374 -0.290255 -0.125840 0.151414 0.623988 0.228021 -0.709096 -0.332344 -0.349905 -0.232263 -0.212913 0.293668 0.261213 0.295688 0.277337 0.245883 0.247176 0.358170 0.337142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O O N N N C C C C C C C C C C C C C C C 0.068977 -0.206255 -0.148820 -0.191900 -0.182979 0.020524 0.042421 -0.011633 0.486771 -0.331555 0.126932 0.247118 0.002294 -0.029042 -0.125840 0.151414 0.623988 0.228021 -0.709096 -0.036656 -0.072567 0.013621 0.034263 0.00000 -1.30598577e-01 6.15707910e-02 -1.14681592e+00 3.83737078e+02 -2.53340799e+01 2.64720115e+02 -8.91777632e+00 -1.22572906e+00 9.58744507e+01 -2.9393 0.0006 0.0007 0.0008 3.9913 5.4522 22.0916 33.3807 48.7506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0769 33.3784 48.7487 58.4277 77.7899 96.5403 114.6414 139.0792 150.3489 168.0357 188.6462 224.9084 227.7835 237.2954 275.6760 306.1977 340.7411 352.4647 378.1529 390.1120 412.0425 433.5806 436.3018 482.0159 494.2529 514.6176 550.3914 575.1574 578.5702 612.9503 629.2832 648.5723 653.2053 672.1628 677.2094 719.2398 730.1642 759.4583 761.7297 768.0412 785.9828 791.2046 861.9485 875.1196 896.6737 908.7631 975.1218 984.3514 1002.8728 1003.8668 1029.7764 1041.8100 1071.0097 1090.9823 1100.4553 1134.9061 1167.4977 1177.9205 1218.5443 1241.7442 1255.2201 1274.0556 1298.3696 1332.7906 1354.0468 1365.1263 1376.2060 1388.5514 1428.7906 1432.7429 1475.0459 1530.8829 1546.5186 1553.9350 1570.9694 1577.4667 1585.7144 1604.8133 1634.9029 3147.8685 3160.2598 3162.4813 3174.1743 3179.7166 3184.4192 3491.2683 3648.5747 10.6869 7.9373 10.5753 10.4902 8.0669 8.1795 6.1354 9.9227 6.3981 8.5574 8.4848 12.4465 7.2557 8.4814 7.4139 6.2120 5.3219 5.2735 9.1570 6.4738 4.2532 8.1868 4.8100 3.5118 8.4131 3.5988 4.9903 2.8078 3.3286 3.1788 7.0897 1.1610 7.1365 6.1940 6.8668 5.9307 4.2730 5.0456 7.8410 7.1146 1.5803 5.4559 1.8951 6.1511 1.5109 3.2468 1.4084 6.3288 1.3710 1.3857 3.6277 4.0831 3.1400 2.3823 2.0394 1.8839 1.6688 1.0725 11.5221 3.5036 1.7623 2.6399 3.2687 5.4227 5.5875 11.4937 4.7486 6.8351 3.0220 2.8277 2.9520 4.6707 10.0106 4.2656 6.2755 4.0727 2.6498 6.9295 4.0622 1.0869 1.0894 1.0911 1.0954 1.0980 1.0994 1.0457 1.1034 0.0031 0.0052 0.0148 0.0211 0.0288 0.0449 0.0475 0.1131 0.0852 0.1424 0.1779 0.3709 0.2218 0.2814 0.3320 0.3432 0.3641 0.3860 0.7715 0.5805 0.4254 0.9068 0.5395 0.4807 1.2109 0.5615 0.8907 0.5473 0.6565 0.7037 1.6541 0.2877 1.7940 1.6488 1.8555 1.8076 1.3422 1.7146 2.6805 2.4727 0.5752 2.0123 0.8296 2.7755 0.7157 1.5798 0.7890 3.6130 0.8124 0.8228 2.2666 2.6111 2.1221 1.6706 1.4551 1.4297 1.3402 0.8768 10.0801 3.1829 1.6359 2.5248 3.2466 5.6753 6.0358 12.6199 5.2988 7.7646 3.6348 3.4199 3.7842 6.4493 14.1065 6.0687 9.1250 5.9711 3.9257 10.5148 6.3972 6.3458 6.4103 6.4295 6.5023 6.5409 6.5683 7.5099 8.6543 1.6264 4.9036 1.0816 2.1850 0.2090 1.5937 2.2648 1.1396 5.4180 0.1502 0.4701 7.2084 1.8746 0.6292 1.4731 0.6260 2.2219 8.4467 15.5311 8.7933 2.3250 0.9268 2.4224 19.1710 3.9724 1.2419 9.0568 38.6409 24.3555 36.2395 7.2584 167.5769 11.1534 9.5541 10.0249 14.9014 27.4286 13.4082 32.4541 13.5889 53.7498 15.1159 11.0358 19.9970 4.1773 14.1548 1.3959 22.6285 1.8848 5.0182 46.4121 21.7504 20.7624 41.0269 54.6728 1.3474 4.3175 0.9437 182.1738 8.5894 29.9232 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