Gaussian 09 GINC-KIMIK2069 CBGUSER 000211727 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 318.1684999999998 0 1 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-652.inp" -scrdir="/scratch/" chk=000211727.chk nprocshared=4 mem=3GB #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 000211727 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 79 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 10 10 8 8 10 11 7 8 18 9 19 20 12 21 22 13 14 23 24 25 15 26 16 27 17 28 17 29 1.9096 1.8244 1.7748 1.609 1.2021 1.4502 1.3939 1.4565 1.5246 1.5175 1.1214 1.535 1.1102 1.1144 1.5262 1.1083 1.109 1.4037 1.4039 1.0965 1.0967 1.0969 1.3972 1.0905 1.3969 1.0911 1.3972 1.0919 1.3977 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 10 2 2 2 7 7 8 6 6 6 9 9 19 4 4 5 7 7 7 12 12 21 2 2 3 5 5 13 9 9 9 23 23 24 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 11 11 7 8 18 8 18 18 9 19 20 19 20 20 5 6 6 12 21 22 21 22 22 3 5 5 13 14 14 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 95.4631 117.8507 120.7316 121.4174 110.7198 106.1866 108.8142 111.536 110.544 108.9051 112.1589 110.9087 108.9197 109.8696 109.4842 105.2567 121.6011 126.9013 111.4938 111.1005 110.2173 110.3205 109.6222 109.4544 105.9951 123.759 108.9964 127.2425 118.9978 119.6111 121.3884 111.9154 111.8158 111.0603 107.4112 107.2175 107.1602 119.179 120.6812 120.1363 119.097 120.8974 120.0041 119.3089 119.8102 120.8809 119.3864 119.7849 120.8287 119.1869 119.1753 121.6377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 8 8 8 18 18 18 2 2 7 7 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 14 14 5 5 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 18 3 5 4 6 4 6 2 3 2 3 13 14 13 14 9 19 20 9 19 20 9 19 20 4 5 4 5 4 5 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 15 121.1657 -0.064 -117.1494 178.9984 -0.5037 178.2515 -1.0863 -1.5579 179.1042 1.0062 -178.4738 -179.1857 1.3343 58.7952 -120.6061 -121.0074 59.5913 71.2953 -51.9649 -167.3518 -170.6905 66.0492 -49.3376 -49.367 -172.6272 71.9859 -178.6916 0.6032 60.6043 -120.1009 -61.667 117.6278 176.4758 54.761 -61.9514 -59.6816 178.6036 61.8912 55.4477 -66.2671 177.0205 -60.4378 60.1233 179.7729 61.6236 -177.8153 -58.1657 177.4846 -61.9543 57.6953 -179.6423 -0.3254 -0.2521 179.0648 179.9585 -0.4803 0.572 -179.8668 -0.1929 179.8609 -179.5136 0.5403 -0.441 179.5656 179.9938 0.0004 -179.7677 0.3202 0.1778 -179.7343 -179.9104 0.0017 0.083 179.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8911 NPrTT= 43447 LenC2= 7878 LenP2D= 24807. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.99D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00414 0.00434 0.00535 0.00897 0.01218 0.01379 0.01836 0.02069 0.02082 0.02094 0.02111 0.02124 0.02125 0.02126 0.02162 0.02806 0.03525 0.03584 0.04303 0.04414 0.04827 0.04846 0.05533 0.05539 0.05636 0.07868 0.08231 0.08361 0.12132 0.12213 0.14998 0.15799 0.15999 0.16000 0.16001 0.16008 0.16010 0.16085 0.16370 0.18038 0.21476 0.21821 0.22003 0.22084 0.22189 0.23542 0.24123 0.24876 0.25000 0.25058 0.25565 0.26111 0.28795 0.29028 0.29861 0.29963 0.30749 0.31513 0.32120 0.32595 0.32710 0.32787 0.34026 0.34061 0.34119 0.34580 0.34590 0.34710 0.34764 0.35497 0.37507 0.41578 0.41801 0.42946 0.45290 0.45657 0.46020 0.46132 0.46960 0.93748 RFO step: Lambda=-1.11389464D-07. 1 2 0.00090165 0.00000037 0.00000033 0.00000023 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 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 3.70580 3.59613 3.44637 3.17388 2.36736 2.69862 2.67106 2.74345 2.91914 2.89065 2.08851 2.91799 2.09206 2.09429 2.91626 2.09592 2.09507 2.66646 2.66782 2.08991 2.08966 2.08757 2.66738 2.06650 2.66594 2.06606 2.66442 2.06572 2.66583 2.06577 1.61585 2.06116 2.09068 2.13122 1.96729 1.85292 1.86976 1.95508 1.92096 1.89384 1.97247 1.90824 1.87018 1.92197 1.91620 1.87145 2.16025 2.15234 1.97047 1.95557 1.90603 1.91375 1.91367 1.91096 1.86147 2.13778 1.92351 2.22179 2.08401 2.09144 2.10757 1.93949 1.93907 1.93974 1.88078 1.88140 1.88074 2.09085 2.09984 2.09247 2.09070 2.09907 2.09340 2.07733 2.09917 2.10669 2.07751 2.09941 2.10626 2.08063 2.08018 2.12238 2.12550 -0.02109 -2.04215 3.12684 -0.00031 3.11461 -0.04336 -0.01096 3.11424 0.02519 -3.10109 -3.13281 0.02409 1.04497 -2.07719 -2.07994 1.08108 1.16688 -0.98044 -3.00322 -3.02783 1.10803 -0.91476 -0.91925 -3.06657 1.19383 -3.11958 0.03831 1.00934 -2.11596 -1.11488 2.04301 3.12422 1.00050 -1.03332 -1.01928 3.14019 1.10637 1.03744 -1.08628 -3.12010 -1.03567 1.05828 -3.13085 1.08367 -3.10557 -1.01151 3.12028 -1.06896 1.02510 -3.12612 0.00865 -0.00414 3.13063 3.12973 -0.01812 0.00784 -3.14002 -0.00250 3.14069 -3.13730 0.00589 -0.00478 3.13782 -3.14013 0.00247 -3.13714 0.00555 0.00285 -3.13764 3.14079 -0.00190 -0.00182 3.13867 0.00003 0.00006 -0.00001 0.00010 0.00002 0.00001 0.00013 -0.00005 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 0.00001 0.00005 0.00003 -0.00004 0.00009 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 0.00007 -0.00012 -0.00010 -0.00004 -0.00009 0.00014 0.00009 0.00012 0.00015 -0.00006 -0.00003 0.00004 0.00024 0.00023 0.00042 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00006 0.00007 0.00006 -0.00004 0.00001 -0.00005 0.00000 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00008 0.00012 -0.00012 -0.00008 -0.00010 -0.00006 0.00009 0.00013 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 -0.00004 0.00004 -0.00003 0.00005 0.00002 -0.00006 0.00001 -0.00007 0.00013 0.00034 -0.00011 0.00015 0.00005 -0.00007 0.00028 -0.00011 0.00001 0.00013 0.00002 0.00006 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00004 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00006 0.00010 -0.00015 0.00004 -0.00006 -0.00018 0.00014 0.00015 -0.00012 0.00005 0.00005 0.00002 -0.00005 -0.00006 0.00000 0.00016 -0.00016 0.00001 0.00011 -0.00007 -0.00006 0.00003 0.00001 -0.00003 0.00038 -0.00002 -0.00036 0.00007 -0.00001 -0.00005 -0.00003 -0.00002 0.00007 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00013 -0.00003 0.00023 0.00020 0.00022 0.00023 0.00038 0.00009 0.00024 -0.00039 -0.00037 -0.00025 -0.00023 0.00122 0.00088 0.00108 0.00074 0.00034 0.00033 0.00030 0.00039 0.00039 0.00035 0.00043 0.00043 0.00039 -0.00002 -0.00018 -0.00012 -0.00028 -0.00032 -0.00047 0.00014 0.00008 0.00018 0.00020 0.00013 0.00024 0.00013 0.00007 0.00018 0.00010 0.00004 0.00007 0.00010 0.00005 0.00008 0.00010 0.00004 0.00007 -0.00012 -0.00004 0.00022 0.00030 0.00021 0.00004 -0.00014 -0.00031 -0.00008 -0.00004 -0.00016 -0.00012 -0.00008 -0.00005 0.00009 0.00012 0.00012 -0.00014 0.00008 -0.00018 -0.00004 0.00022 -0.00007 0.00019 0.00016 0.00043 -0.00010 0.00020 0.00008 -0.00011 0.00037 -0.00011 -0.00001 0.00016 -0.00001 0.00006 0.00002 -0.00003 0.00005 0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 0.00005 0.00004 0.00002 0.00005 0.00001 0.00005 0.00000 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00009 0.00004 -0.00006 -0.00021 0.00016 0.00016 -0.00012 0.00005 0.00004 0.00000 -0.00005 -0.00006 0.00002 0.00015 -0.00017 0.00002 0.00011 -0.00008 -0.00007 0.00004 0.00002 -0.00002 0.00037 0.00000 -0.00036 0.00004 0.00002 -0.00006 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00021 0.00002 0.00029 0.00008 0.00013 0.00019 0.00029 0.00023 0.00033 -0.00027 -0.00022 -0.00031 -0.00026 0.00126 0.00112 0.00131 0.00116 0.00036 0.00036 0.00032 0.00043 0.00043 0.00039 0.00049 0.00049 0.00045 -0.00007 -0.00017 -0.00017 -0.00028 -0.00040 -0.00050 0.00015 0.00008 0.00020 0.00019 0.00013 0.00025 0.00015 0.00009 0.00020 0.00012 0.00006 0.00009 0.00011 0.00006 0.00009 0.00012 0.00007 0.00010 -0.00005 0.00008 0.00010 0.00022 0.00010 -0.00003 -0.00004 -0.00017 -0.00003 -0.00001 -0.00015 -0.00013 -0.00008 -0.00004 0.00004 0.00008 0.00008 -0.00010 0.00006 -0.00012 -0.00002 0.00016 -0.00006 0.00012 3.70596 3.59656 3.44627 3.17408 2.36744 2.69851 2.67143 2.74333 2.91913 2.89081 2.08850 2.91805 2.09208 2.09426 2.91631 2.09594 2.09507 2.66648 2.66783 2.08995 2.08970 2.08762 2.66742 2.06652 2.66599 2.06607 2.66446 2.06573 2.66588 2.06577 1.61585 2.06121 2.09072 2.13114 1.96733 1.85286 1.86954 1.95524 1.92112 1.89372 1.97252 1.90827 1.87018 1.92192 1.91615 1.87147 2.16041 2.15217 1.97049 1.95568 1.90595 1.91368 1.91371 1.91099 1.86145 2.13815 1.92351 2.22142 2.08405 2.09146 2.10751 1.93945 1.93904 1.93980 1.88078 1.88141 1.88074 2.09090 2.09980 2.09247 2.09074 2.09903 2.09340 2.07733 2.09920 2.10665 2.07751 2.09945 2.10622 2.08065 2.08020 2.12234 2.12571 -0.02107 -2.04186 3.12692 -0.00018 3.11480 -0.04307 -0.01073 3.11458 0.02492 -3.10131 -3.13312 0.02383 1.04623 -2.07607 -2.07864 1.08224 1.16724 -0.98008 -3.00290 -3.02741 1.10845 -0.91437 -0.91876 -3.06608 1.19428 -3.11964 0.03814 1.00916 -2.11624 -1.11528 2.04251 3.12437 1.00058 -1.03312 -1.01908 3.14032 1.10662 1.03759 -1.08620 -3.11990 -1.03555 1.05835 -3.13075 1.08378 -3.10551 -1.01143 3.12040 -1.06889 1.02519 -3.12617 0.00873 -0.00404 3.13085 3.12983 -0.01815 0.00779 -3.14019 -0.00252 3.14069 -3.13745 0.00576 -0.00486 3.13778 -3.14009 0.00255 -3.13706 0.00545 0.00291 -3.13777 3.14077 -0.00174 -0.00188 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000019 0.002928 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.357762e-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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 10 10 8 8 10 11 7 8 18 9 19 20 12 21 22 13 14 23 24 25 15 26 16 27 17 28 17 29 1.961 1.903 1.8237 1.6795 1.2528 1.428 1.4135 1.4518 1.5447 1.5297 1.1052 1.5441 1.1071 1.1083 1.5432 1.1091 1.1087 1.411 1.4118 1.1059 1.1058 1.1047 1.4115 1.0935 1.4108 1.0933 1.4099 1.0931 1.4107 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 8 8 10 2 2 2 7 7 8 6 6 6 9 9 19 4 4 5 7 7 7 12 12 21 2 2 3 5 5 13 9 9 9 23 23 24 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 11 11 7 8 18 8 18 18 9 19 20 19 20 20 5 6 6 12 21 22 21 22 22 3 5 5 13 14 14 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 92.5813 118.0959 119.7873 122.1101 112.7175 106.1645 107.1291 112.0177 110.0627 108.5092 113.0143 109.3339 107.1534 110.1207 109.7904 107.2263 123.7733 123.3199 112.8997 112.0457 109.2077 109.6497 109.6452 109.4902 106.6545 122.486 110.2089 127.2992 119.4049 119.8308 120.7548 111.1245 111.1005 111.139 107.761 107.7964 107.7583 119.797 120.3121 119.8898 119.7881 120.2679 119.943 119.0223 120.2733 120.7043 119.0327 120.2875 120.6797 119.2111 119.1856 121.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 8 8 8 18 18 18 2 2 7 7 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 14 14 5 5 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 18 3 5 4 6 4 6 2 3 2 3 13 14 13 14 9 19 20 9 19 20 9 19 20 4 5 4 5 4 5 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 121.7823 -1.2086 -117.0065 179.1549 -0.0178 178.454 -2.4846 -0.6282 178.4331 1.4433 -177.6794 -179.497 1.3803 59.8723 -119.0144 -119.1719 61.9414 66.8575 -56.1752 -172.072 -173.4822 63.4852 -52.4116 -52.669 -175.7017 68.4015 -178.7386 2.1952 57.8307 -121.2356 -63.8779 117.0559 179.0047 57.3246 -59.2048 -58.4002 179.9196 63.3903 59.4407 -62.2394 -178.7687 -59.3393 60.6351 -179.3842 62.0896 -177.936 -57.9554 178.7788 -61.2468 58.7339 -179.1136 0.4958 -0.2375 179.3719 179.3203 -1.0384 0.449 -179.9097 -0.1431 179.9484 -179.7541 0.3373 -0.2739 179.784 -179.9164 0.1415 -179.7449 0.3182 0.1633 -179.7736 179.9541 -0.1091 -0.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.1684999999998 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631598 0.000000 6.834795 2.985341 0.000000 6.715436 3.861703 4.999127 0.000000 6.131552 2.589045 2.691877 2.318479 0.000000 8.427184 1.824415 4.245692 2.436954 2.453324 0.000000 9.248260 2.760626 5.274393 3.071051 3.543447 1.524596 0.000000 6.980131 2.678615 3.980091 1.202132 1.450230 1.517531 2.515132 0.000000 10.734751 3.306674 6.172025 4.465612 4.844033 2.538881 1.534981 3.879825 0.000000 6.964957 1.774766 1.608975 3.542572 1.393872 2.663608 3.765263 2.436135 4.771967 0.000000 4.675106 3.998663 3.127188 2.833791 1.456469 3.829043 4.805453 2.526505 6.202086 2.486096 0.000000 11.654347 4.677058 7.397762 5.426619 6.032519 3.886812 2.524332 5.029520 1.526210 6.039611 7.294717 0.000000 4.171376 4.935743 4.154721 3.038717 2.464534 4.520113 5.616109 3.123874 6.992192 3.553425 1.403713 8.131023 0.000000 4.171920 4.727057 3.272396 3.899625 2.472445 4.791617 5.520807 3.598946 6.934690 3.116186 1.403923 7.877630 2.448314 0.000000 2.863735 6.259646 5.063440 4.199928 3.742759 5.882512 6.893354 4.443172 8.315773 4.755250 2.415554 9.386604 1.397183 2.816195 0.000000 2.863949 6.095627 4.366808 4.859350 3.747118 6.093300 6.817676 4.788836 8.268766 4.436815 2.414511 9.170622 2.814461 1.396941 2.440174 0.000000 1.909586 6.732462 5.134117 4.966433 4.221968 6.535502 7.398431 5.112910 8.864984 5.093620 2.765522 9.837974 2.411549 2.412696 1.397215 1.397680 0.000000 8.975663 2.430116 4.914842 2.802742 3.176898 1.121351 2.186712 2.159404 2.722996 3.391959 4.477370 4.144004 4.891506 5.608967 6.272977 6.845552 7.110432 0.000000 9.015576 2.896955 5.020929 3.444323 3.533122 2.182875 1.110168 2.831838 2.178764 3.662688 4.691959 2.770705 5.708018 5.133092 6.899550 6.435267 7.196079 3.113516 0.000000 9.176490 3.733884 6.044305 2.759117 3.935522 2.160594 1.114433 2.670753 2.176989 4.485641 5.002643 2.732574 5.644810 5.749027 6.845823 6.934130 7.398624 2.593301 1.767925 0.000000 11.095276 3.696350 6.643238 4.602423 5.205760 2.756065 2.181795 4.120151 1.108275 5.199131 6.566553 2.166478 7.172488 7.469353 8.524949 8.776355 9.227328 2.468324 3.100182 2.559017 0.000000 10.984799 2.907204 5.773087 5.062653 4.943755 2.814271 2.183680 4.255735 1.109029 4.553161 6.362976 2.164886 7.255974 7.027940 8.598368 8.407819 9.090165 3.060973 2.535104 3.101650 1.770761 0.000000 11.640438 5.324957 7.988621 5.292904 6.302672 4.199577 2.799748 5.141365 2.186504 6.538089 7.462533 1.096486 8.182966 8.082338 9.387018 9.302291 9.879311 4.379679 3.146905 2.548163 2.537786 3.092894 0.000000 11.527754 4.807259 7.276714 5.690432 6.081833 4.232730 2.795852 5.244066 2.185410 6.032166 7.277282 1.096671 8.249130 7.669679 9.446382 8.948569 9.744060 4.734340 2.586579 3.086405 3.093191 2.536403 1.767654 0.000000 12.693750 5.321363 8.131981 6.407626 6.947470 4.705439 3.485116 5.968497 2.176162 6.833011 8.263137 1.096899 9.088474 8.872117 10.375753 10.189064 10.858656 4.811321 3.777810 3.750218 2.503222 2.498034 1.765641 1.765139 0.000000 5.024881 4.861101 4.564767 2.803545 2.687295 4.261702 5.469771 2.977089 6.745199 3.760180 2.172924 7.953958 1.090455 3.436092 2.161262 3.904871 3.403131 4.386858 5.772586 5.452645 6.759631 7.058879 7.967684 8.216078 8.859626 0.000000 5.023959 4.480561 3.030473 4.303580 2.704090 4.764597 5.303805 3.818086 6.646758 2.994909 2.175936 7.497525 3.438170 1.091103 3.907298 2.160172 3.403799 5.714466 4.729472 5.652595 7.314229 6.643342 7.793758 7.161886 8.470439 4.339362 0.000000 2.979688 7.072316 5.977380 4.780862 4.621164 6.588863 7.642676 5.163110 9.034089 5.649056 3.407251 10.124048 2.158999 3.908109 1.091925 3.429997 2.170394 6.834570 7.753978 7.516527 9.139145 9.367580 10.061420 10.261859 11.098316 2.487502 4.999211 0.000000 2.978926 6.813656 4.904383 5.786714 4.628129 6.921959 7.523195 5.686860 8.958995 5.168614 3.406424 9.768589 3.906450 2.158572 3.429644 1.091998 2.170324 7.750184 7.011598 7.661336 9.554013 9.056725 9.923351 9.438914 10.789033 4.996866 2.485006 4.332189 0.000000 0.7327136 0.1132694 0.1037098 -10.01476 -9.97156 -9.97099 -9.96962 -9.93273 -9.93233 -9.93054 -9.93040 -9.92409 -9.91089 -9.89186 -7.72515 -7.66644 -5.74782 -5.74258 -5.73483 -5.68896 -5.68366 -5.67641 -1.02806 -0.92951 -0.82587 -0.79979 -0.76680 -0.75225 -0.72372 -0.70972 -0.68425 -0.66242 -0.61584 -0.59001 -0.58224 -0.56927 -0.54543 -0.52982 -0.47714 -0.46721 -0.44938 -0.44282 -0.43305 -0.41664 -0.41433 -0.40660 -0.40402 -0.39004 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9.394954 10.120562 10.303931 11.170676 2.507551 5.020834 0.000000 3.024894 6.921881 5.019718 5.783830 4.652383 6.936744 7.539792 5.666269 8.979274 5.235561 3.434980 9.784067 3.927346 2.177335 3.451594 1.093156 2.181456 7.744794 6.996449 7.679713 9.586946 9.060425 9.928237 9.427144 10.812895 5.020873 2.507796 4.353526 0.000000 0.6848727 0.1113434 0.1013558 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8911 NPrTT= 43447 LenC2= 7846 LenP2D= 24649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 7.58D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1402.68328008806 -1402.52822500948 0.155055078572 -1402.88162081521 -0.353395805722 -1402.92482190729 -0.043201092082 -1403.00528974302 -0.080467835729 -1403.01009241515 -0.004802672137 -1403.01100949512 -0.000917079964 -1403.01117814413 -0.000168649013 -1403.01118911539 -0.000010971261 -1403.01119018556 -0.000001070167 -1403.01119041797 -0.000000232414 -1403.01119044959 -0.000000031621 -1403.01119045216 -0.000000002568 -1403.01119045253 -0.000000000370 -1403.01119045260 -0.000000000069 -1403.01119045258 0.000000000025 -1403.01119045 16 1.389917547137e+03 -6.026400141083e+03 1.869642795870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 402653184 MDV= 152368321 LenX= 152368321 LenY= 152323359 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.17229604e+00 6.08113439e-01 8.24354931e-02 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 35 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018535040 0.003444896 0.003306179 0.024168424 -0.030123726 -0.009755396 -0.027898617 -0.050350893 -0.000494810 -0.013156523 0.072480385 0.007170152 -0.005381002 0.011759757 0.003373422 0.001110229 0.016712172 -0.007556341 0.004811969 0.012030007 0.008277065 -0.002623016 -0.065382018 -0.008165751 0.001376341 -0.002588716 -0.001832510 0.012492939 0.035075824 0.001437449 0.016027058 0.000413165 -0.003402350 0.006474132 -0.000191726 0.001562497 0.006164657 0.000175571 -0.002389497 0.005574437 -0.002192303 0.001697740 -0.004656191 0.007023250 -0.008064095 -0.003266539 -0.005411438 0.009764872 0.001737549 -0.000297964 -0.000638860 -0.003366749 -0.002021028 0.009045834 -0.000916303 -0.001590322 -0.003019366 0.000647556 -0.002453947 -0.003356227 -0.001443342 0.001179708 -0.000446035 -0.001164738 -0.000128051 0.000218784 -0.001480892 0.006119918 0.000042931 -0.002064794 -0.003067193 0.004921596 0.005405898 -0.001036884 -0.001027987 0.001161202 0.000226312 -0.001414138 0.001166660 -0.000366793 0.000266096 -0.001242253 0.000503197 -0.000193327 -0.001123054 0.000058842 0.000672073 0.072480385 0.014450271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1403.02569375034 -1403.02571994348 -0.000026193146 -1403.02571372894 0.000006214548 -1403.02572125552 -0.000007526588 -1403.02572148987 -0.000000234344 -1403.02572151577 -0.000000025897 -1403.02572152238 -0.000000006610 -1403.02572152267 -0.000000000291 -1403.02572152271 -0.000000000039 -1403.02572152272 -0.000000000012 -1403.02572152 10 1.389047036864e+03 -5.986200466936e+03 1.850036940178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 402653184 MDV= 152368321 LenX= 152368321 LenY= 152323359 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 -88.128321 -88.069388 -18.785115 -14.096067 -10.047341 -10.027069 -9.978232 -9.976874 -9.974414 -9.938000 -9.937828 -9.936268 -9.936196 -9.925412 -9.912864 -9.895973 -7.729524 -7.671305 -5.752221 -5.747713 -5.739458 -5.694521 -5.688731 -5.681436 -1.001450 -0.925917 -0.819221 -0.788387 -0.759069 -0.742949 -0.716583 -0.708126 -0.685504 -0.658008 -0.615678 -0.591953 -0.583467 -0.572574 -0.542852 -0.529232 -0.471104 -0.463365 -0.447790 -0.442480 -0.427230 -0.418725 -0.413903 -0.405977 -0.399209 -0.387510 -0.373386 -0.363313 -0.357319 -0.351868 -0.346025 -0.342668 -0.336866 -0.328891 -0.320777 -0.310956 -0.300348 -0.293242 -0.263037 -0.258350 -0.255935 -0.246951 -0.230550 -0.224726 -0.203814 -0.109103 -0.076162 -0.063453 -0.054991 -0.047587 -0.033734 -0.001277 0.040202 0.047358 0.055137 0.061067 0.065713 0.074300 0.084834 0.091531 0.105645 0.111377 0.123132 0.126104 0.131936 0.136734 0.145946 0.153922 0.159852 0.162830 0.169566 0.178266 0.189147 0.194479 0.197086 0.203283 0.211535 0.224421 0.245995 0.247233 0.259371 0.269336 0.271991 0.277801 0.283548 0.288447 0.293976 0.309149 0.312936 0.321467 0.322457 0.329444 0.333428 0.342721 0.351802 0.359630 0.370363 0.375514 0.380242 0.389294 0.393625 0.395937 0.398880 0.406040 0.409031 0.421634 0.429782 0.435327 0.450455 0.453555 0.457053 0.474059 0.487444 0.493637 0.509705 0.520076 0.530876 0.556692 0.565732 0.582507 0.592656 0.601968 0.606100 0.626373 0.644435 0.660954 0.681638 0.699902 0.709922 0.731567 0.746596 0.770901 0.798884 0.810076 0.834835 0.841413 0.878969 0.891546 0.922554 0.929999 0.937335 0.948672 0.956853 0.968283 0.990752 1.010911 1.030689 1.034563 1.066199 1.072238 1.106985 1.128448 1.159994 1.175753 1.183014 1.200824 1.253143 1.346569 1.398080 1.424884 1.448037 1.682219 5.101624 5.104277 5.117226 5.158807 5.181637 5.226316 7.309048 7.457423 7.480503 22.274294 22.393414 22.400362 22.488395 22.529938 22.548290 22.582323 22.599495 22.627663 22.648662 22.665578 22.747643 31.476437 41.527454 191.562516 191.740694 121.095864 121.096002 29.116592 22.044503 15.955864 15.958080 15.957461 15.956268 15.955862 15.954360 15.954557 15.954783 15.955049 15.957675 15.958620 15.957572 18.392406 18.391315 17.453573 17.459763 17.472045 17.450248 17.462104 17.470580 2.447368 2.119355 1.450253 1.521187 1.105884 1.812470 1.561645 1.629796 1.599092 1.974019 1.874116 1.656334 1.599806 1.631731 1.254320 1.367251 1.494422 1.239003 1.252066 1.365073 1.314919 1.457446 1.445197 1.193719 2.062918 1.305705 1.431868 1.138430 1.362950 1.494799 1.627421 1.536168 1.407093 1.440114 1.451004 1.232489 1.156969 1.012861 0.766658 1.489640 1.703682 2.050796 1.381054 1.793688 1.929594 2.015319 1.654852 1.422241 1.437410 2.109508 2.084813 2.483895 0.297386 0.464388 0.409870 1.744271 1.600482 1.439118 1.584280 1.312396 1.129868 1.258691 1.716700 1.219778 1.410740 1.288460 1.265854 1.692582 1.201330 1.217705 1.249113 1.327631 1.506002 1.204174 1.240313 1.432685 1.445788 1.464362 1.561588 1.553275 1.471223 1.781593 1.575288 1.654736 1.338949 1.664563 1.496972 1.724488 1.706192 1.588568 1.462316 1.610664 1.513465 1.593872 1.709104 1.740614 1.685354 2.090113 1.750195 1.761812 1.989025 1.482147 1.737559 1.958572 2.138612 2.167726 2.108556 1.976477 2.355989 1.835762 1.488604 2.306468 2.314114 2.710599 1.848649 2.016959 2.282808 2.339757 2.446741 2.742534 3.305659 2.570510 2.330059 2.198263 2.145872 2.286071 2.178161 2.390205 2.479037 2.196867 2.298079 2.572062 2.732887 2.782297 2.676194 2.946738 3.008254 2.821786 2.870207 2.872215 2.995884 3.015484 3.014887 2.975502 2.965411 2.940815 3.044798 2.815440 2.676088 2.611803 2.657683 2.825540 2.557666 2.672952 2.719582 2.637513 2.743302 2.771131 3.055852 3.322080 3.584287 5.177898 13.841819 13.883383 13.853649 13.856870 13.916510 13.867464 25.988758 8.396602 28.469206 57.401869 57.395797 57.409237 57.402833 57.411691 57.407701 57.402698 57.391417 57.387300 57.371810 57.396369 57.382680 80.072180 105.843158 495.108449 495.307902 1.389047036864D+03 PT2098S 2017-11-19T07:25:46.000+01:00 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 Br S S O N C C C C C C C C C C C C H H H H H H H H H H H H 0.035582 0.363084 0.215839 -0.137337 -0.226611 -0.662026 -0.327267 0.263276 -0.339036 -0.669759 0.504485 -0.703269 -0.340290 -0.324002 -0.157879 -0.155707 -0.245515 0.310411 0.232069 0.239634 0.199759 0.216032 0.217493 0.219287 0.226704 0.258836 0.275596 0.255144 0.255467 0.00000 -10.02707 -9.97823 -9.97687 -9.97441 -9.93800 -9.93783 -9.93627 -9.93620 -9.92541 -9.91286 -9.89597 -7.72952 -7.67130 -5.75222 -5.74771 -5.73946 -5.69452 -5.68873 -5.68144 -1.00145 -0.92592 -0.81922 -0.78839 -0.75907 -0.74295 -0.71658 -0.70813 -0.68550 -0.65801 -0.61568 -0.59195 -0.58347 -0.57257 -0.54285 -0.52923 -0.47110 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0.22696 0.13203 -1.45380 0.30140 0.68229 0.08182 -0.29665 -0.48824 -1.32984 0.47456 -0.12763 -0.17134 0.01674 -0.63557 2.96044 -0.36231 0.90825 -0.23346 0.48461 2.35507 1.36416 1.83630 -1.54073 -0.00616 -0.01167 0.01158 -0.03796 0.04596 0.01859 0.04325 -0.37403 -0.64516 0.06708 -0.06619 -0.02066 -0.00215 0.11354 0.03751 0.11948 -0.01587 -0.03295 -0.00941 -0.01150 0.03156 0.08464 -0.06008 -0.00872 -0.02107 0.01787 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21459 0.78455 0.95691 1.34625 1.35507 0.19679 0.53472 0.53013 0.00900 0.02154 0.02491 0.74112 1.22723 0.97924 1.00651 1.09363 0.86359 1.79204 1.79282 1.80894 0.21150 0.21170 0.20909 0.62119 0.62926 0.83499 0.39041 0.40948 0.85951 0.74106 1.22733 0.97794 1.00842 1.08137 0.85641 1.80360 1.79481 1.79705 0.21038 0.21216 0.21213 0.76252 0.64541 0.66472 0.69037 0.44108 0.71278 1.13255 0.85910 0.97991 0.85959 1.29523 1.06060 1.01310 0.40011 0.21965 0.35900 1.15924 0.83093 0.82529 0.73857 0.98010 0.97086 1.12481 0.14141 -0.00622 0.42866 1.17438 0.81394 0.71278 0.80112 0.88729 0.78079 0.93805 0.10708 0.12551 0.27815 1.17431 0.81422 0.72736 0.60517 0.85760 0.92742 0.86917 0.03247 0.18224 0.12290 1.17457 0.81391 0.79333 0.22699 0.88471 0.85185 0.73462 0.09367 0.02331 0.14507 1.17429 0.81428 0.72408 0.61469 0.84528 0.91788 0.89184 0.06010 0.17124 0.12610 1.17462 0.81408 0.77809 0.68028 0.87564 0.87938 0.75079 0.21247 0.14708 0.29376 1.17435 0.81409 0.76069 0.32252 0.78507 0.88429 0.91074 -0.13893 0.09565 -0.10924 1.17425 0.81437 0.72446 0.68958 0.90127 0.91484 0.88753 0.19417 0.21527 0.17553 1.17439 0.81402 0.75777 0.53968 0.90595 0.81638 0.88954 0.05469 0.17882 0.19542 1.17440 0.81404 0.75903 0.52353 0.91226 0.82301 0.87459 0.09148 0.21956 0.12533 1.17438 0.81409 0.75581 0.52693 0.90720 0.83168 0.87781 0.00464 0.19919 0.07063 1.17438 0.81410 0.75599 0.52431 0.90132 0.81842 0.89683 -0.02166 0.14201 0.15452 1.17455 0.81401 0.75043 0.67321 0.76404 0.85013 0.90447 0.00179 0.18804 0.10723 0.50478 0.19076 0.51037 0.26468 0.50805 0.24983 0.51322 0.28873 0.51287 0.27527 0.51023 0.27545 0.51032 0.27332 0.51057 0.26548 0.51193 0.23197 0.51146 0.21846 0.51137 0.23312 0.51143 0.23274 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 Br S S O N C C C C C C C C C C C C H H H H H H H H H H H H 0.025522 0.317739 0.160459 -0.178845 -0.193648 -0.619088 -0.312870 0.257965 -0.339781 -0.606199 0.500774 -0.691263 -0.326671 -0.317221 -0.162352 -0.160227 -0.227893 0.304455 0.224949 0.242122 0.198056 0.211863 0.214320 0.216359 0.223958 0.256100 0.270086 0.255504 0.255828 0.00000 1.18138094e+00 5.35110164e-01 7.96020669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0028 1.3601 0.2023 3.3026 -117.0571 -138.9264 -118.1953 2.8479 0.3718 -7.6573 7.6692 -14.2001 6.5310 2.8479 0.3718 -7.6573 161.4991 78.3403 32.3359 18.6984 37.1127 6.6268 16.8007 26.0646 17.1178 11.1278 -8415.2009 -1683.7967 -615.2638 212.4648 176.3415 209.7183 -160.5154 179.7323 -175.7354 -1699.3899 -1496.6902 -368.0782 -100.7717 81.2713 73.1526 0 -1403.0257215 5.672E-9 3.319E-5 5.7018298,-10.5574469,4.855617,2.1173738,0.2764105,-5.6930045 C01 [X(C12H12Br1N1O1S2)] 1.1813809 0.5351102 0.0796021 @ -0.000030224 0.000004782 0.000000874 -0.000011120 -0.000027185 -0.000014402 -0.000093013 -0.000059600 0.000009799 0.000019732 0.000027946 0.000006114 -0.000099800 0.000112782 0.000028265 0.000059124 0.000037552 0.000029258 -0.000020547 0.000019987 -0.000008869 -0.000072621 0.000006652 -0.000004385 0.000016117 0.000006317 0.000022609 0.000159698 -0.000084596 -0.000032761 0.000080458 -0.000016033 -0.000016541 0.000011058 -0.000006168 -0.000004830 -0.000009675 -0.000009362 0.000005468 0.000004531 0.000015434 -0.000007233 0.000005046 0.000007485 -0.000023144 -0.000001122 -0.000016745 0.000010220 -0.000003973 0.000008427 0.000003965 -0.000014365 -0.000008597 -0.000007633 0.000005060 -0.000006862 0.000005439 0.000004810 -0.000010370 -0.000001311 -0.000005598 0.000001435 -0.000005345 -0.000005587 -0.000001861 -0.000000839 -0.000004288 0.000011136 0.000003306 -0.000005288 -0.000004558 0.000012499 0.000014617 -0.000001242 0.000004604 0.000003929 -0.000004409 -0.000009491 0.000002452 -0.000005179 -0.000001842 -0.000003116 0.000000547 -0.000000980 -0.000006294 0.000002286 -0.000002813 318.1684999999998 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000211727 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12BrNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1684999999998 0 1 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1202.inp" -scrdir="/scratch/" chk=000211727-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 000211727 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 79 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000053 0.055277 0.018387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.898633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.0907796182 211 475 211 69 69 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 29 29 29 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 0 318.1684999999998 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.788820 0.000000 6.968419 3.072001 0.000000 6.766043 3.976381 5.129866 0.000000 6.209463 2.665494 2.774147 2.365953 0.000000 8.496044 1.902990 4.348769 2.452460 2.465605 0.000000 9.312296 2.877170 5.426372 3.061566 3.582538 1.544745 0.000000 7.019281 2.753551 4.045843 1.252752 1.428047 1.529666 2.549081 0.000000 10.814344 3.384362 6.310691 4.484794 4.887937 2.575985 1.544134 3.929953 0.000000 7.072325 1.823739 1.679545 3.608315 1.413462 2.694439 3.840486 2.436884 4.838325 0.000000 4.757771 4.071278 3.204827 2.854089 1.451770 3.828155 4.822184 2.491347 6.228394 2.507390 0.000000 11.733733 4.772261 7.550426 5.463796 6.094682 3.946205 2.560220 5.105837 1.543218 6.123372 7.336152 0.000000 4.241666 5.010757 4.212598 3.069321 2.471876 4.530165 5.636758 3.108527 7.031853 3.572852 1.411031 8.188376 0.000000 4.241307 4.815642 3.377587 3.901334 2.477846 4.794560 5.536711 3.564785 6.954773 3.161482 1.411750 7.903844 2.453844 0.000000 2.921014 6.353757 5.136934 4.221167 3.765625 5.902119 6.917069 4.436494 8.359335 4.796538 2.441894 9.443079 1.411517 2.834402 0.000000 2.921254 6.199319 4.472285 4.863262 3.768925 6.108143 6.836278 4.768818 8.294862 4.495734 2.441749 9.197586 2.834199 1.410757 2.462243 0.000000 1.961028 6.837960 5.225858 4.976875 4.248438 6.555927 7.420357 5.101836 8.901543 5.149332 2.796748 9.879743 2.431335 2.431456 1.409947 1.410697 0.000000 9.022563 2.466111 4.988460 2.797533 3.165147 1.105192 2.186096 2.152835 2.774310 3.394311 4.453678 4.218437 4.878832 5.590745 6.269513 6.839944 7.108967 0.000000 9.043046 3.022135 5.174746 3.392030 3.544251 2.178119 1.107070 2.820189 2.187707 3.732490 4.677752 2.799894 5.694857 5.118991 6.888686 6.420030 7.182719 3.094791 0.000000 9.224841 3.831285 6.185409 2.720977 3.964551 2.150417 1.108253 2.697910 2.184351 4.547363 5.011037 2.803518 5.644650 5.765918 6.847822 6.949857 7.407289 2.540785 1.783401 0.000000 11.188176 3.763783 6.781829 4.631872 5.257998 2.797413 2.177465 4.181692 1.109111 5.266808 6.603053 2.182318 7.223756 7.500132 8.580159 8.815302 9.276504 2.538399 3.098140 2.526814 0.000000 11.048556 2.932331 5.876743 5.061664 4.953957 2.818940 2.182845 4.266461 1.108662 4.584110 6.360876 2.179983 7.268599 7.024681 8.619664 8.414237 9.107205 3.087150 2.545230 3.099790 1.778787 0.000000 11.706805 5.433048 8.147712 5.324755 6.367829 4.259297 2.822080 5.224578 2.198815 6.626546 7.503814 1.105935 8.239480 8.104185 9.437988 9.321163 9.912489 4.453197 3.153598 2.611637 2.550334 3.107462 0.000000 11.580989 4.891333 7.410041 5.710757 6.122862 4.276079 2.831883 5.298100 2.198410 6.098284 7.296761 1.105799 8.284631 7.671722 9.480556 8.949120 9.761086 4.789027 2.619160 3.179133 3.108812 2.541847 1.786616 0.000000 12.783025 5.399326 8.278773 6.452567 7.011306 4.766277 3.523590 6.047452 2.198062 6.913429 8.308888 1.104697 9.151479 8.904450 10.439772 10.223972 10.908900 4.893746 3.818409 3.814209 2.523386 2.525707 1.786127 1.785585 0.000000 5.094989 4.922664 4.601880 2.860463 2.694907 4.277273 5.497894 2.979190 6.796646 3.764852 2.178167 8.029492 1.093545 3.444147 2.174081 3.927724 3.424755 4.380387 5.767687 5.453299 6.822900 7.079865 8.046422 8.270868 8.939684 0.000000 5.094924 4.562271 3.146838 4.299331 2.703499 4.761172 5.317378 3.778919 6.656532 3.040037 2.178149 7.510559 3.443534 1.093312 3.927706 2.173777 3.425102 5.691526 4.718660 5.677464 7.333647 6.630016 7.803270 7.150708 8.488877 4.346027 0.000000 3.025243 7.164766 6.040732 4.809458 4.647214 6.613192 7.668166 5.166284 9.083581 5.687714 3.434861 10.188300 2.177848 3.927526 1.093133 3.451856 2.181021 6.837420 7.743806 7.514999 9.201214 9.394954 10.120562 10.303930 11.170676 2.507551 5.020833 0.000000 3.024893 6.921881 5.019718 5.783830 4.652384 6.936744 7.539792 5.666269 8.979274 5.235562 3.434980 9.784066 3.927347 2.177335 3.451594 1.093156 2.181456 7.744794 6.996449 7.679714 9.586946 9.060425 9.928237 9.427144 10.812896 5.020873 2.507797 4.353525 0.000000 C12H12BrNOS2 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 0 318.1684999999998 AuxInfo=1/0/N:12,9,7,15,16,13,14,17,11,6,8,10,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:29BrSS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s2s3s5;s5;s9;s11;s11;s13;s14;s1s15s16;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6848726 0.1113434 0.1013558 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= 8911 NPrTT= 43447 LenC2= 7846 LenP2D= 24649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 7.58D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1402.69137585180 -1402.10399401797 0.587381833830 -1402.65869915657 -0.554705138605 -1402.96907498671 -0.310375830137 -1402.96933367977 -0.000258693062 -1403.02385604963 -0.054522369861 -1403.02499350210 -0.001137452467 -1403.02562685450 -0.000633352403 -1403.02566804649 -0.000041191983 -1403.02567606183 -0.000008015347 -1403.02567942653 -0.000003364694 -1403.02568028746 -0.000000860928 -1403.02568036157 -0.000000074116 -1403.02568036866 -0.000000007091 -1403.02568036906 -0.000000000399 -1403.02568036913 -0.000000000066 -1403.02568036913 -0.000000000006 -1403.02568037 17 1.389047160239e+03 -5.986200945617e+03 1.850037325391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 402653184 MDV= 152367977 LenX= 152367977 LenY= 152323015 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903040. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 5.25D+02 1.29D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 2.04D+02 3.31D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 1.42D+00 1.80D-01. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 1.40D-03 4.06D-03. 70 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 2.53D-07 5.53D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 2.23D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 3.38D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.725 6.877 171.859 7.742 17.706 126.353 471.284 29.171 400.361 32.365 74.588 246.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.400S 2017-11-19T07:33:20.000+01:00 -88.12832 -88.06936 -18.78511 -14.09607 -10.04734 -10.02705 -9.97823 -9.97687 -9.97441 -9.93800 -9.93783 -9.93627 -9.93620 -9.92541 -9.91287 -9.89597 -7.72952 -7.67128 -5.75222 -5.74771 -5.73946 -5.69450 -5.68871 -5.68141 -1.00145 -0.92592 -0.81922 -0.78839 -0.75907 -0.74295 -0.71658 -0.70813 -0.68550 -0.65801 -0.61568 -0.59195 -0.58347 -0.57257 -0.54285 -0.52923 -0.47110 -0.46336 -0.44779 -0.44248 -0.42723 -0.41873 -0.41390 -0.40598 -0.39921 -0.38751 -0.37338 -0.36331 -0.35732 -0.35186 -0.34602 -0.34267 -0.33686 -0.32889 -0.32078 -0.31095 -0.30035 -0.29324 -0.26303 -0.25835 -0.25593 -0.24695 -0.23055 -0.22472 -0.20380 -0.10910 -0.07616 -0.06345 -0.05499 -0.04758 -0.03373 -0.00127 0.04020 0.04734 0.05514 0.06107 0.06571 0.07429 0.08483 0.09153 0.10564 0.11138 0.12314 0.12610 0.13193 0.13674 0.14594 0.15392 0.15986 0.16283 0.16957 0.17826 0.18914 0.19449 0.19709 0.20328 0.21154 0.22445 0.24600 0.24723 0.25937 0.26933 0.27200 0.27778 0.28354 0.28844 0.29399 0.30914 0.31295 0.32148 0.32247 0.32943 0.33340 0.34273 0.35182 0.35964 0.37036 0.37552 0.38024 0.38929 0.39363 0.39599 0.39886 0.40603 0.40902 0.42164 0.42978 0.43531 0.45045 0.45356 0.45706 0.47408 0.48747 0.49365 0.50969 0.52006 0.53090 0.55670 0.56573 0.58250 0.59265 0.60196 0.60609 0.62641 0.64446 0.66096 0.68162 0.69992 0.70993 0.73157 0.74660 0.77090 0.79889 0.81008 0.83484 0.84138 0.87896 0.89153 0.92252 0.93002 0.93734 0.94866 0.95685 0.96828 0.99074 1.01093 1.03073 1.03456 1.06620 1.07224 1.10699 1.12845 1.16001 1.17575 1.18302 1.20082 1.25314 1.34656 1.39808 1.42487 1.44804 1.68226 5.10163 5.10430 5.11723 5.15881 5.18168 5.22633 7.30906 7.45742 7.48052 22.27429 22.39343 22.40037 22.48839 22.52994 22.54829 22.58232 22.59949 22.62766 22.64866 22.66558 22.74764 31.47644 41.52746 191.56253 191.74071 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 Br S S O N C C C C C C C C C C C C H H H H H H H H H H H H 0.025512 0.317816 0.160224 -0.178875 -0.193885 -0.619157 -0.312874 0.258026 -0.339805 -0.605956 0.500993 -0.691317 -0.326711 -0.317231 -0.162334 -0.160218 -0.227927 0.304476 0.224967 0.242103 0.198072 0.211873 0.214341 0.216377 0.223974 0.256109 0.270087 0.255501 0.255841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S S O N C C C C C C C C C C C C 0.025512 0.317816 0.160224 -0.178875 -0.193885 -0.314681 0.154196 0.258026 0.070141 -0.605956 0.500993 -0.036626 -0.070602 -0.047144 0.093167 0.095622 -0.227927 0.00000 -1.12096600e+00 -6.57024188e-01 -1.11327179e-03 2.86725057e+02 6.87720824e+00 1.71859266e+02 7.74184405e+00 1.77060747e+01 1.26352815e+02 -9.3113 -4.1683 -0.0022 -0.0017 -0.0013 2.1115 22.9219 31.4969 41.8993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8706 31.4948 41.8752 54.0938 78.9378 92.0895 109.1039 130.9154 146.9164 165.0497 232.0514 239.5033 251.7996 273.4739 292.1756 335.7931 383.4147 386.3361 397.6978 408.4515 426.2785 491.6171 505.1335 539.1449 576.6106 623.3329 659.5602 676.4338 702.7652 727.0984 751.3642 782.7679 820.2736 827.1289 880.4799 901.7264 935.9098 955.0176 964.1030 994.2561 1012.9595 1027.4794 1059.5469 1064.7851 1084.3127 1108.1792 1110.6623 1159.3201 1185.2358 1189.3000 1217.2772 1222.8411 1262.3464 1288.8965 1291.8301 1300.9207 1310.1818 1352.5322 1372.1035 1392.5073 1394.2537 1453.3312 1471.5155 1472.1032 1479.5696 1485.5218 1587.1154 1594.8175 1636.3321 2968.8330 2979.5770 2985.9896 3014.7010 3033.0413 3055.1877 3076.8971 3081.4522 3162.7265 3163.1768 3180.1645 3183.8557 5.3918 5.5261 5.4719 8.3919 4.9453 1.7942 8.2037 3.8065 8.4134 9.1490 6.0355 1.8786 1.8336 8.2272 3.6729 6.9640 8.0815 4.8303 13.0463 2.8617 5.1365 5.9934 5.5504 7.3316 5.6350 7.0326 6.9899 3.0440 4.3445 5.2655 1.2769 4.3189 1.2558 1.6763 1.2819 1.8888 3.0990 1.7228 1.3837 5.6307 7.9560 3.0999 2.4694 1.7355 2.0617 2.0000 1.3837 3.7812 1.1805 1.4316 4.9442 1.4804 1.2524 1.1399 1.3074 5.3846 1.2698 1.5299 7.1769 3.3544 1.2087 1.0756 2.4022 1.0771 1.0417 1.0705 7.9095 6.4147 12.5337 1.0594 1.0363 1.0590 1.0998 1.0866 1.1015 1.1010 1.0994 1.0891 1.0890 1.0973 1.0983 0.0017 0.0032 0.0057 0.0145 0.0182 0.0090 0.0575 0.0384 0.1070 0.1468 0.1915 0.0635 0.0685 0.3625 0.1847 0.4627 0.7000 0.4248 1.2157 0.2813 0.5499 0.8534 0.8344 1.2556 1.1038 1.6099 1.7915 0.8206 1.2642 1.6401 0.4247 1.5591 0.4978 0.6757 0.5855 0.9049 1.5993 0.9258 0.7577 3.2795 4.8098 1.9282 1.6333 1.1593 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