Gaussian 09 GINC-KIMIK2132 CBGUSER 000090001 EM64L-G09RevD.01 17-Jun-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 296.11819999999983 0 1 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14083.inp" -scrdir="/scratch/" chk=000090001.chk nprocshared=8 mem=31GB #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 000090001 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 79 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 6 6 6 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 15 5 8 7 5 7 9 11 7 8 13 14 10 18 12 15 12 19 20 16 21 17 22 23 24 17 25 26 1.9455 1.7722 1.772 1.2282 1.3973 1.4819 1.4063 1.4055 1.4819 1.3973 1.4062 1.4056 1.3941 1.088 1.3887 1.491 1.3948 1.0885 1.0866 1.3942 1.0873 1.3947 1.0885 1.0943 1.0941 1.3887 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 2 2 4 7 7 8 3 3 4 2 2 6 4 4 10 9 9 12 5 5 12 10 10 11 6 6 16 8 8 17 1 1 1 10 10 23 13 13 17 14 14 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 7 9 9 4 11 11 8 13 13 4 6 6 6 14 14 10 18 18 12 15 15 12 19 19 11 20 20 16 21 21 17 22 22 10 23 24 23 24 24 17 25 25 16 26 26 103.3818 122.5822 119.6704 117.7473 124.1359 116.8788 118.9795 122.5711 117.7453 119.6835 118.9805 118.9772 122.0403 124.1508 116.8727 118.9709 120.7017 120.5535 118.744 119.8015 120.0764 120.122 121.0636 120.751 118.1854 119.7831 120.8962 119.3207 120.7 121.2966 118.0028 121.0574 120.7587 118.1838 109.5586 107.1148 107.1624 112.1909 112.2448 108.3185 119.7924 120.0604 120.1472 119.7956 120.0508 120.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 4 4 18 18 9 9 15 15 9 9 9 12 12 12 5 5 19 19 6 6 21 21 8 8 22 22 13 13 25 25 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 5 5 8 8 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 4 11 6 14 2 11 2 11 3 6 3 6 10 18 10 18 12 19 12 19 3 4 3 4 2 14 2 14 16 21 16 21 17 22 17 22 12 15 12 15 11 20 11 20 1 23 24 1 23 24 10 20 10 20 17 25 17 25 16 26 16 26 14 26 14 26 8.2047 -172.6795 -8.1813 172.6917 -0.9035 179.998 179.0657 -0.0328 171.8642 -8.6626 -8.1056 171.3676 0.1214 179.7899 -179.9079 -0.2394 -179.2581 0.6651 -0.0947 179.8286 -171.8389 8.6878 8.1116 -171.3616 0.8552 179.965 -179.0944 0.0154 179.9309 0.1949 -0.1171 -179.8531 179.2892 -0.6361 0.1151 -179.8103 -0.0823 179.8535 -179.7567 0.179 -0.0452 -179.9904 -179.9809 0.0739 -89.9375 151.2329 28.9857 89.9981 -28.8316 -151.0787 0.1347 -179.9192 -179.7905 0.1556 0.0886 -179.895 179.8332 -0.1505 -0.1446 179.9525 179.7826 -0.1203 0.0416 179.9444 -179.9748 -0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 7626 NPrTT= 38318 LenC2= 6938 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 5.22D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00594 0.01398 0.01606 0.01667 0.01756 0.01821 0.01894 0.02013 0.02080 0.02082 0.02086 0.02088 0.02093 0.02126 0.02185 0.02189 0.02199 0.02206 0.02235 0.04206 0.06112 0.07276 0.13943 0.14527 0.15884 0.15999 0.16000 0.16000 0.16002 0.16022 0.16047 0.17011 0.21424 0.22071 0.22430 0.22636 0.23251 0.24206 0.24595 0.24790 0.24998 0.25064 0.25236 0.25827 0.26809 0.28224 0.33155 0.34328 0.34363 0.34395 0.34668 0.34982 0.35015 0.35101 0.35144 0.35235 0.35287 0.35888 0.40141 0.41405 0.41488 0.42095 0.44398 0.44993 0.45612 0.45772 0.46094 0.46663 0.47110 0.51560 0.87386 RFO step: Lambda=-6.78186817D-08. 1 2 0.00061759 0.00000037 0.00000040 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 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 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 3.91056 3.42328 3.43466 2.41094 2.68703 2.82528 2.68852 2.68494 2.82162 2.68740 2.69475 2.68055 2.65894 2.07124 2.69532 2.82611 2.64809 2.06989 2.07127 2.64972 2.06869 2.65761 2.07024 2.07759 2.07619 2.68325 2.06849 2.06972 1.79073 2.17748 2.06149 2.04421 2.16260 2.01775 2.10283 2.17874 2.04501 2.05943 2.09060 2.09519 2.09740 2.15934 2.01444 2.10941 2.13112 2.03410 2.11796 2.06882 2.10791 2.10635 2.09611 2.09108 2.09599 2.10598 2.08864 2.08850 2.12016 2.03724 2.12578 2.09249 2.09323 2.09746 1.94967 1.79184 1.80427 1.98389 1.97865 1.93836 2.08793 2.09854 2.09672 2.09695 2.08646 2.09978 0.00354 -3.13919 -0.00630 3.13616 0.00592 -3.13449 -3.14021 0.00257 3.12707 -0.01375 -0.01002 3.13234 -0.00516 3.13390 3.13225 -0.01188 -3.13923 0.00044 0.00127 3.14094 -3.13013 0.01069 0.01043 -3.13194 -0.00014 3.14054 -3.14068 0.00000 -3.14057 0.00101 0.00006 -3.14155 3.14067 -0.00156 -0.00008 3.14087 0.00378 -3.12245 -3.13515 0.02180 0.00024 3.12996 3.12648 -0.02698 -1.71224 2.55328 0.31782 1.44505 -0.57262 -2.80808 -0.00271 -3.13244 3.14080 0.01108 -0.00003 -3.14112 3.14158 0.00049 0.00011 3.14113 -3.14084 0.00018 -0.00006 -3.14107 3.14103 0.00002 -0.00002 0.00005 0.00006 0.00008 -0.00003 -0.00003 0.00003 -0.00001 -0.00007 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00019 0.00024 0.00024 0.00013 -0.00002 -0.00009 0.00009 -0.00002 -0.00012 0.00000 0.00007 -0.00003 -0.00003 0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00009 -0.00012 0.00002 -0.00005 -0.00002 0.00007 0.00008 0.00002 -0.00010 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00011 -0.00029 0.00018 -0.00008 0.00000 0.00008 -0.00001 -0.00007 0.00008 0.00004 -0.00006 0.00002 0.00009 -0.00032 0.00023 -0.00001 -0.00007 0.00008 0.00019 -0.00015 -0.00006 -0.00002 -0.00010 0.00014 -0.00005 0.00003 0.00002 0.00002 -0.00006 0.00003 0.00010 -0.00003 -0.00009 0.00007 0.00005 0.00019 0.00002 0.00016 -0.00038 -0.00024 -0.00034 -0.00021 -0.00017 0.00001 -0.00020 -0.00002 0.00001 0.00008 -0.00012 -0.00005 0.00039 0.00025 0.00029 0.00015 -0.00008 -0.00024 0.00003 -0.00014 0.00013 0.00005 0.00003 -0.00004 -0.00002 -0.00008 0.00014 0.00008 0.00014 0.00030 -0.00005 0.00011 -0.00009 -0.00011 -0.00025 -0.00027 -0.00157 -0.00150 -0.00160 -0.00141 -0.00133 -0.00143 0.00009 0.00010 0.00001 0.00003 0.00009 0.00006 0.00016 0.00014 -0.00001 -0.00003 0.00004 0.00002 -0.00010 -0.00008 -0.00007 -0.00005 -0.00010 0.00006 0.00006 0.00002 -0.00005 -0.00006 0.00003 -0.00001 -0.00011 -0.00005 0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00016 0.00013 -0.00007 -0.00007 -0.00010 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00036 0.00030 -0.00035 -0.00022 0.00008 0.00014 -0.00010 -0.00005 -0.00044 -0.00062 -0.00026 -0.00043 0.00014 0.00009 -0.00003 -0.00008 0.00003 0.00003 -0.00003 -0.00002 0.00045 0.00063 0.00029 0.00046 -0.00010 -0.00024 0.00007 -0.00007 0.00010 0.00011 -0.00005 -0.00005 0.00001 -0.00004 0.00014 0.00008 -0.00015 -0.00014 -0.00011 -0.00010 0.00007 0.00006 0.00006 0.00005 0.00002 -0.00013 0.00014 0.00003 -0.00012 0.00015 0.00001 0.00003 0.00001 0.00003 0.00011 0.00007 0.00010 0.00007 -0.00008 -0.00004 -0.00003 0.00002 -0.00004 -0.00008 0.00000 -0.00004 -0.00029 0.00030 0.00030 0.00015 -0.00007 -0.00014 0.00012 -0.00003 -0.00024 -0.00006 0.00011 -0.00004 -0.00009 0.00003 0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00009 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00008 -0.00013 0.00004 -0.00007 -0.00004 0.00011 0.00007 0.00001 -0.00008 0.00004 -0.00009 0.00005 -0.00004 -0.00002 0.00007 0.00006 -0.00024 0.00018 -0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00006 0.00001 -0.00005 0.00004 0.00004 -0.00027 0.00023 -0.00003 -0.00003 0.00006 0.00018 0.00001 0.00007 -0.00009 -0.00017 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00046 0.00027 -0.00044 -0.00014 0.00013 0.00033 -0.00009 0.00011 -0.00082 -0.00086 -0.00060 -0.00064 -0.00003 0.00011 -0.00023 -0.00009 0.00003 0.00011 -0.00015 -0.00007 0.00084 0.00088 0.00057 0.00061 -0.00018 -0.00048 0.00009 -0.00021 0.00023 0.00016 -0.00002 -0.00009 -0.00001 -0.00012 0.00027 0.00016 -0.00001 0.00016 -0.00016 0.00001 -0.00002 -0.00005 -0.00019 -0.00022 -0.00155 -0.00163 -0.00145 -0.00138 -0.00146 -0.00128 0.00010 0.00013 0.00002 0.00005 0.00020 0.00013 0.00027 0.00020 -0.00010 -0.00007 0.00002 0.00004 -0.00014 -0.00016 -0.00007 -0.00010 3.91027 3.42358 3.43496 2.41109 2.68696 2.82514 2.68864 2.68492 2.82138 2.68734 2.69486 2.68051 2.65885 2.07127 2.69534 2.82612 2.64804 2.06987 2.07128 2.64963 2.06873 2.65760 2.07023 2.07759 2.07617 2.68325 2.06848 2.06972 1.79064 2.17756 2.06136 2.04426 2.16253 2.01771 2.10294 2.17881 2.04502 2.05935 2.09064 2.09510 2.09745 2.15929 2.01441 2.10948 2.13118 2.03386 2.11814 2.06880 2.10787 2.10640 2.09608 2.09105 2.09606 2.10599 2.08859 2.08854 2.12021 2.03697 2.12601 2.09246 2.09320 2.09753 1.94985 1.79185 1.80434 1.98380 1.97848 1.93840 2.08791 2.09857 2.09671 2.09697 2.08643 2.09979 0.00400 -3.13891 -0.00674 3.13602 0.00605 -3.13416 -3.14029 0.00268 3.12625 -0.01460 -0.01063 3.13170 -0.00519 3.13400 3.13202 -0.01198 -3.13920 0.00055 0.00112 3.14087 -3.12929 0.01157 0.01100 -3.13133 -0.00031 3.14006 -3.14059 -0.00022 -3.14034 0.00117 0.00004 3.14155 3.14066 -0.00168 0.00019 3.14103 0.00377 -3.12229 -3.13531 0.02182 0.00022 3.12991 3.12629 -0.02720 -1.71379 2.55165 0.31636 1.44367 -0.57408 -2.80936 -0.00261 -3.13231 3.14083 0.01113 0.00017 -3.14099 -3.14134 0.00070 0.00002 3.14106 -3.14082 0.00022 -0.00020 -3.14123 3.14096 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.003431 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022206e-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 1 2 2 3 4 4 4 5 6 6 6 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 15 5 8 7 5 7 9 11 7 8 13 14 10 18 12 15 12 19 20 16 21 17 22 23 24 17 25 26 2.0694 1.8115 1.8175 1.2758 1.4219 1.4951 1.4227 1.4208 1.4931 1.4221 1.426 1.4185 1.4071 1.0961 1.4263 1.4955 1.4013 1.0953 1.0961 1.4022 1.0947 1.4063 1.0955 1.0994 1.0987 1.4199 1.0946 1.0952 -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 = -0.0001|-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 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 5 5 5 7 2 2 4 7 7 8 3 3 4 2 2 6 4 4 10 9 9 12 5 5 12 10 10 11 6 6 16 8 8 17 1 1 1 10 10 23 13 13 17 14 14 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 7 9 9 4 11 11 8 13 13 4 6 6 6 14 14 10 18 18 12 15 15 12 19 19 11 20 20 16 21 21 17 22 22 10 23 24 23 24 24 17 25 25 16 26 26 102.6014 124.7602 118.1146 117.1248 123.9081 115.6084 120.4836 124.8328 117.1705 117.9966 119.7825 120.0454 120.1721 123.7209 115.4188 120.8603 122.1042 116.5456 121.35 118.5348 120.7743 120.6851 120.0985 119.8098 120.0916 120.6638 119.6703 119.6624 121.4765 116.7252 121.7983 119.8909 119.9332 120.1759 111.7079 102.6646 103.3769 113.6687 113.3683 111.06 119.6294 120.2376 120.133 120.1463 119.5454 120.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 5 5 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 4 4 18 18 9 9 15 15 9 9 9 12 12 12 5 5 19 19 6 6 21 21 8 8 22 22 13 13 25 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 5 5 8 8 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 4 11 6 14 2 11 2 11 3 6 3 6 10 18 10 18 12 19 12 19 3 4 3 4 2 14 2 14 16 21 16 21 17 22 17 22 12 15 12 15 11 20 11 20 1 23 24 1 23 24 10 20 10 20 17 25 17 25 16 26 16 26 14 26 14 0.2028 -179.8621 -0.361 179.6888 0.3393 -179.5929 -179.9207 0.1471 179.168 -0.7877 -0.5744 179.47 -0.2954 179.5591 179.4646 -0.6809 -179.8648 0.0251 0.0727 179.9627 -179.343 0.6125 0.5973 -179.4471 -0.0079 179.9397 -179.9478 -0.0002 -179.9412 0.0578 0.0034 180.0023 179.9471 -0.0896 -0.0046 179.9587 0.2167 -178.9031 -179.6309 1.2493 0.0135 179.3336 179.1341 -1.5457 -98.1039 146.2921 18.2095 82.7953 -32.8087 -160.8913 -0.1555 -179.4757 179.9549 0.6347 -0.0016 -179.9729 -180.0005 0.0282 0.0065 179.9735 -179.9568 0.0102 -0.0034 -179.9702 179.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.11819999999983 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.970874 0.000000 5.881533 4.417781 0.000000 4.782876 2.805731 2.338387 0.000000 5.279271 1.772172 3.612557 1.397288 0.000000 7.113434 2.805770 2.338372 2.592693 3.027115 0.000000 5.832746 3.197288 1.228185 1.481881 2.525564 1.481908 0.000000 7.590236 1.772037 3.612412 3.026912 2.781062 1.397256 2.525427 0.000000 3.589233 4.094385 2.741858 1.406298 2.423939 3.842018 2.472675 4.425730 0.000000 2.819640 4.579031 4.134529 2.433762 2.809802 5.019941 3.766426 5.345245 1.394111 0.000000 4.765381 2.714456 4.750579 2.414723 1.405511 4.429920 3.796619 4.095169 2.774396 2.407936 0.000000 3.586752 4.033207 4.962844 2.802315 2.438011 5.257085 4.282833 5.211989 2.407590 1.388719 1.394770 0.000000 8.099703 4.094361 2.741735 3.841894 4.425807 1.406196 2.472587 2.423984 4.930431 6.212932 5.824676 6.589255 0.000000 8.922091 2.714345 4.750491 4.429857 4.095278 2.414690 3.796576 1.405630 5.824757 6.734412 5.319992 6.522300 2.774466 0.000000 1.945536 6.069731 5.059206 3.797761 4.300782 6.330710 4.969938 6.783447 2.500006 1.490995 3.776050 2.495960 7.418649 8.179290 0.000000 9.351873 4.579050 4.134457 5.019906 5.345406 2.433714 3.766412 2.809961 6.213037 7.434955 6.734416 7.659112 1.394181 2.408048 8.705886 0.000000 9.719300 4.033043 4.962603 5.256885 5.211985 2.802094 4.282642 2.438020 6.589206 7.658971 6.522169 7.630498 2.407519 1.394747 9.040637 1.388696 0.000000 3.618996 4.975607 2.431932 2.171882 3.413951 4.147899 2.675655 5.004971 1.088020 2.141543 3.862283 3.385339 4.993108 6.367237 2.685697 6.355888 6.943500 0.000000 5.530842 2.837666 5.728913 3.408953 2.173699 5.096047 4.693073 4.485057 3.862631 3.382236 1.088548 2.136484 6.496594 5.534148 4.631415 7.251653 6.840507 4.950359 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22.53673 22.55937 22.56715 22.61179 22.62996 22.67094 22.69590 22.70515 22.72239 22.78962 22.80094 41.56413 191.84948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12867 -18.74660 -9.98790 -9.96402 -9.96197 -9.95459 -9.93320 -9.93280 -9.93094 -9.92922 -9.92796 -9.92620 -9.92471 -9.92206 -9.91850 -9.91648 -7.73239 -5.75512 -5.74933 -5.74239 -0.97181 -0.83601 -0.81520 -0.78399 -0.75657 -0.72013 -0.71201 -0.70658 -0.67265 -0.62577 -0.60888 -0.57680 -0.56347 -0.55119 -0.50938 -0.49756 -0.46004 -0.44904 -0.43996 -0.43287 -0.40924 -0.40351 -0.40141 -0.39854 -0.38715 -0.38183 -0.36785 -0.36187 -0.35075 -0.34208 -0.33962 -0.33132 -0.32433 -0.30795 -0.29708 -0.25894 -0.25261 -0.24559 -0.24210 -0.24157 -0.20705 -0.20546 -0.10493 -0.07500 -0.05453 -0.05109 -0.02433 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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0 296.11819999999983 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.184844 0.000000 6.149210 4.572180 0.000000 5.038561 2.859608 2.399551 0.000000 5.466495 1.811521 3.717260 1.421913 0.000000 7.445602 2.862814 2.400987 2.590108 3.058726 0.000000 6.120603 3.296414 1.275816 1.495076 2.584799 1.493135 0.000000 7.920306 1.817545 3.718699 3.059438 2.832264 1.422110 2.584097 0.000000 3.833897 4.151653 2.782007 1.422705 2.439778 3.861963 2.489762 4.477834 0.000000 2.967871 4.649296 4.188579 2.476220 2.841244 5.062908 3.807594 5.422154 1.407052 0.000000 4.893914 2.743214 4.866606 2.467848 1.420812 4.478959 3.871196 4.159036 2.813274 2.456963 0.000000 3.679998 4.067826 5.048975 2.844904 2.445258 5.297344 4.337554 5.274153 2.435462 1.426302 1.401308 0.000000 8.514888 4.158230 2.787960 3.865834 4.480561 1.426002 2.491486 2.441266 4.980846 6.284991 5.899165 6.659632 0.000000 9.297722 2.743870 4.871023 4.477524 4.154296 2.470621 3.871037 1.418484 5.894476 6.827345 5.388796 6.594828 2.819414 0.000000 2.069378 6.144198 5.096626 3.843852 4.336661 6.377675 5.008660 6.865161 2.523824 1.495516 3.826397 2.539288 7.496330 8.278941 0.000000 9.797891 4.640460 4.189999 5.054478 5.409738 2.467315 3.799620 2.826344 6.274451 7.521226 6.817946 7.740792 1.402173 2.449426 8.798202 0.000000 10.147935 4.073275 5.056269 5.299911 5.274173 2.848804 4.339620 2.445038 6.658880 7.753372 6.599234 7.710459 2.439439 1.406348 9.142606 1.419913 0.000000 3.954215 5.007124 2.369658 2.149236 3.415170 4.107695 2.617750 5.006580 1.096055 2.187656 3.908741 3.443880 4.978537 6.387382 2.764688 6.352627 6.956203 0.000000 5.642541 2.831937 5.845341 3.457178 2.183066 5.132061 4.762723 4.527512 3.908611 3.449636 1.095337 2.168544 6.554476 5.575633 4.706203 7.315944 6.892734 5.004017 0.000000 3.644728 4.906361 6.117446 3.940940 3.437340 6.371842 5.433409 6.263418 3.429904 2.187103 2.164546 1.096068 7.745498 7.537857 2.752528 8.801578 8.708083 4.356993 2.492952 0.000000 8.408957 5.014104 2.381441 4.115528 5.012370 2.153114 2.623661 3.416871 4.983469 6.365294 6.394064 6.960157 1.094703 3.913581 7.421937 2.186802 3.445783 4.740278 7.169661 8.056165 0.000000 9.804369 2.831212 5.848698 5.129114 4.520986 3.459840 4.761975 2.182457 6.548167 7.324244 5.574240 6.886655 3.914938 1.095525 8.809251 3.443811 2.174136 7.161993 5.544830 7.736338 5.009046 0.000000 2.547281 6.638974 6.032904 4.609759 4.879010 7.173512 5.863408 7.539578 3.399898 2.182978 4.117548 2.746477 8.347041 8.934556 1.099414 9.615170 9.875409 3.745222 4.831517 2.570838 8.327324 9.382659 0.000000 2.557617 6.673154 4.826539 4.093677 4.874462 6.458341 5.005087 7.144974 2.681649 2.178777 4.618698 3.454086 7.429320 8.560470 1.098671 8.786513 9.288359 2.484999 5.578966 3.797255 7.202638 9.196504 1.812151 0.000000 10.637975 5.734651 4.825757 6.008839 6.463964 3.457265 4.661714 3.920942 7.151089 8.448590 7.878962 8.754524 2.170267 3.440506 9.665446 1.094598 2.185127 7.110873 8.402612 9.826756 2.530278 4.347676 10.513229 9.571678 0.000000 11.205034 4.909638 6.124799 6.372972 6.261333 3.944039 5.434723 3.435692 7.743488 8.812845 7.540344 8.706197 3.433844 2.167133 10.216778 2.187543 1.095246 8.051429 7.740387 9.676966 4.359065 2.497109 10.932614 10.378637 2.522130 0.000000 0.8727417 0.1373350 0.1236340 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7626 NPrTT= 38318 LenC2= 6908 LenP2D= 22739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 5.65D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1024.32542713085 -1023.57598204484 0.749445086010 -1024.31724459984 -0.741262554995 -1024.63003173673 -0.312787136895 -1024.64330304368 -0.013271306943 -1024.66119638738 -0.017893343708 -1024.66306377350 -0.001867386112 -1024.66322680859 -0.000163035096 -1024.66326821646 -0.000041407865 -1024.66327423231 -0.000006015848 -1024.66327667506 -0.000002442751 -1024.66327693025 -0.000000255193 -1024.66327697981 -0.000000049556 -1024.66327698257 -0.000000002764 -1024.66327698307 -0.000000000497 -1024.66327698309 -0.000000000019 -1024.66327698307 0.000000000010 -1024.66327698 17 1.012635582035e+03 -4.741105282993e+03 1.532383609153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194212140. IVT= 137787 IEndB= 137787 NGot= 4160749568 MDV= 3970418526 LenX= 3970418526 LenY= 3970379276 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.36268812e-01 1.18190631e+00 -3.45424845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013704738 -0.008692771 0.027701993 -0.002715483 0.024337522 0.000690083 0.009310399 -0.067038042 -0.012852221 -0.010655796 -0.009636690 0.001112496 0.010583986 0.005081832 0.000924782 0.015407227 -0.004977051 -0.001346594 -0.005969640 0.036790442 0.006638008 -0.013608742 0.000569744 0.002607457 0.003945811 -0.001125457 -0.000848296 0.009279582 -0.017808845 -0.005558433 0.003640943 0.014017184 0.000548654 -0.005274891 0.018940896 0.000462072 -0.010038332 -0.007865324 0.001452766 -0.005548184 0.014237633 0.000864618 -0.005265417 0.003918014 -0.023349063 -0.001284012 -0.017329639 -0.000961807 -0.005923860 0.013142463 0.001252709 -0.005948370 -0.004886539 -0.000391662 -0.002859936 0.005040013 0.000507950 0.005303116 0.002942251 0.000636355 0.008462752 -0.002534335 -0.001836218 0.001361115 0.005805176 0.000386320 0.003766827 0.003061549 0.000036362 -0.000291213 -0.004723342 -0.000352491 -0.004089502 -0.004564434 0.000497338 -0.005293119 0.003297751 0.001176822 0.067038042 0.012159500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.67937233242 -1024.67938377771 -0.000011445290 -1024.67938364098 0.000000136727 -1024.67938385575 -0.000000214762 -1024.67938387574 -0.000000019993 -1024.67938388226 -0.000000006525 -1024.67938388247 -0.000000000205 -1024.67938388250 -0.000000000035 -1024.67938388251 -0.000000000007 -1024.67938388 9 1.011599754230e+03 -4.702309548435e+03 1.513526995395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194212140. IVT= 137787 IEndB= 137787 NGot= 4160749568 MDV= 3970418526 LenX= 3970418526 LenY= 3970379276 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.134076 -18.752757 -9.997187 -9.974736 -9.971921 -9.963194 -9.943133 -9.942924 -9.940731 -9.937612 -9.937254 -9.934538 -9.934153 -9.929488 -9.925731 -9.924766 -7.736019 -5.758757 -5.753399 -5.746242 -0.948900 -0.827649 -0.808428 -0.770503 -0.742236 -0.720996 -0.708862 -0.704455 -0.672494 -0.626716 -0.607806 -0.575708 -0.562746 -0.553359 -0.509802 -0.495666 -0.457581 -0.448896 -0.438432 -0.432406 -0.410664 -0.403767 -0.398315 -0.395262 -0.384514 -0.374148 -0.367952 -0.365352 -0.345541 -0.341902 -0.336034 -0.332900 -0.325617 -0.309273 -0.294208 -0.256548 -0.253932 -0.246272 -0.240442 -0.239824 -0.212536 -0.210129 -0.114013 -0.093054 -0.062380 -0.057273 -0.038305 -0.018822 0.003023 0.012306 0.043172 0.043829 0.057474 0.080128 0.100785 0.104009 0.110736 0.114585 0.118196 0.126008 0.134305 0.144053 0.145989 0.156471 0.160368 0.179210 0.187424 0.194097 0.204671 0.220320 0.223863 0.241505 0.243675 0.248950 0.255692 0.265076 0.269697 0.277249 0.283411 0.290547 0.292253 0.305738 0.316767 0.324118 0.330491 0.341245 0.341673 0.345723 0.349998 0.355177 0.361422 0.366426 0.370127 0.376552 0.381357 0.389930 0.393071 0.399696 0.409991 0.413383 0.414110 0.433964 0.441490 0.457237 0.462404 0.475358 0.476993 0.480500 0.489263 0.498232 0.513616 0.525585 0.531600 0.538936 0.551161 0.563165 0.591666 0.603339 0.614412 0.615045 0.632768 0.653439 0.665482 0.704607 0.721715 0.746208 0.792338 0.793004 0.818593 0.827214 0.849565 0.901397 0.903549 0.914168 0.926056 0.955421 0.962508 0.969160 0.986704 0.994460 1.048125 1.066756 1.087302 1.099070 1.116763 1.129918 1.151823 1.179284 1.182782 1.204108 1.231761 1.276087 1.337270 1.427208 1.459587 1.693433 5.085426 5.128874 5.282552 6.158268 7.538095 22.247163 22.414866 22.494310 22.526885 22.549262 22.556059 22.598875 22.613775 22.658282 22.680705 22.692905 22.704709 22.761340 22.772169 41.555336 191.818660 121.095643 29.117278 15.954537 15.953706 15.953729 15.957549 15.952507 15.955052 15.952742 15.954012 15.954933 15.954442 15.955930 15.953091 15.955250 15.954272 18.391641 17.451276 17.460311 17.471181 2.573260 1.629858 1.500815 1.515674 1.259858 1.732120 1.474925 1.525782 1.754073 1.501534 1.608540 1.562709 1.473751 1.586137 1.476396 1.344076 1.345942 1.269525 1.422696 1.444797 1.286589 1.277421 1.378127 1.059510 1.307958 1.359621 1.844787 1.336392 1.059488 1.676953 1.419284 1.394804 1.671937 1.773008 1.249132 1.113763 1.165197 1.431686 0.812306 0.775022 2.374484 1.680861 1.732883 1.368681 1.480508 1.462833 1.486642 1.980143 1.604905 2.556207 0.343686 0.613470 0.456790 1.590516 1.311851 1.235710 1.819686 1.220779 1.222102 1.247020 1.285028 1.355375 1.386029 1.297571 1.414930 1.135655 1.484035 1.507840 1.374729 1.242596 0.942092 1.493723 1.377889 1.369850 1.354822 1.438318 1.513943 1.497599 1.647922 1.438232 1.325053 1.718002 1.378828 1.807505 1.922763 1.449468 1.763211 1.839028 1.690265 1.870099 1.730433 1.687448 1.695569 1.886469 1.656409 1.990817 1.928081 1.913034 2.082755 1.700311 1.943702 1.465435 1.441968 2.158819 1.766753 1.681128 1.545344 1.576891 2.172074 2.712700 2.074241 1.717493 2.466748 1.821868 2.126960 2.280988 3.082896 3.077218 2.427443 2.733324 2.765323 2.268238 2.510563 2.351825 2.216997 2.268946 2.619153 2.603047 2.513120 2.376285 2.400776 3.034732 2.817097 2.906969 2.773630 3.012503 2.923460 2.994036 2.918069 2.894332 2.977685 2.884479 2.937072 2.829011 2.842617 2.934222 2.718711 2.956118 3.065090 2.693904 2.798249 2.708302 2.798718 2.961198 2.916362 5.196723 13.838700 13.879785 13.846468 3.037424 29.851466 57.407166 57.406775 57.414991 57.407701 57.404558 57.405772 57.394187 57.403979 57.396796 57.400137 57.399359 57.388714 57.380875 57.385626 105.843214 495.431383 1.011599754230D+03 PT1693.700S 2017-06-17T02:52:46.000+02:00 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 Br S O C C C C C C C C C C C C C C H H H H H H H H H 0.024915 0.271510 -0.218883 0.405109 -0.368803 0.392413 0.049827 -0.352548 -0.466653 0.527609 -0.282875 -0.365967 -0.344780 -0.293790 -0.915607 -0.241050 -0.225523 0.290632 0.250332 0.251670 0.287180 0.249028 0.289965 0.299122 0.243786 0.243380 0.00000 -9.96319 -9.94313 -9.94292 -9.94073 -9.93761 -9.93725 -9.93454 -9.93415 -9.92949 -9.92573 -9.92477 -7.73602 -5.75876 -5.75340 -5.74624 -0.94890 -0.82765 -0.80843 -0.77050 -0.74224 -0.72100 -0.70886 -0.70445 -0.67249 -0.62672 -0.60781 -0.57571 -0.56275 -0.55336 -0.50980 -0.49567 -0.45758 -0.44890 -0.43843 -0.43241 -0.41066 -0.40377 -0.39832 -0.39526 -0.38451 -0.37415 -0.36795 -0.36535 -0.34554 -0.34190 -0.33603 -0.33290 -0.32562 -0.30927 -0.29421 -0.25655 -0.25393 -0.24627 -0.24044 -0.23982 -0.21254 -0.21013 -0.11401 -0.09305 -0.06238 -0.05727 -0.03830 -0.01882 0.00302 0.01231 0.04317 0.04383 0.05747 0.08013 0.10079 0.10401 0.11074 0.11458 0.11820 0.12601 0.13431 0.14405 0.14599 0.15647 0.16037 0.17921 0.18742 0.19410 0.20467 0.22032 0.22386 0.24150 0.24368 0.24895 0.25569 0.26508 0.26970 0.27725 0.28341 0.29055 0.29225 0.30574 0.31677 0.32412 0.33049 0.34125 0.34167 0.34572 0.35000 0.35518 0.36142 0.36643 0.37013 0.37655 0.38136 0.38993 0.39307 0.39970 0.40999 0.41338 0.41411 0.43396 0.44149 0.45724 0.46240 0.47536 0.47699 0.48050 0.48926 0.49823 0.51362 0.52559 0.53160 0.53894 0.55116 0.56317 0.59167 0.60334 0.61441 0.61504 0.63277 0.65344 0.66548 0.70461 0.72172 0.74621 0.79234 0.79300 0.81859 0.82721 0.84957 0.90140 0.90355 0.91417 0.92606 0.95542 0.96251 0.96916 0.98670 0.99446 1.04813 1.06676 1.08730 1.09907 1.11676 1.12992 1.15182 1.17928 1.18278 1.20411 1.23176 1.27609 1.33727 1.42721 1.45959 1.69343 5.08543 5.12887 5.28255 6.15827 7.53810 22.24716 22.41487 22.49431 22.52689 22.54926 22.55606 22.59888 22.61378 22.65828 22.68071 22.69291 22.70471 22.76134 22.77217 41.55534 191.81866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.13408 -18.75276 -9.99719 -9.97474 -9.97192 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21562 0.76897 1.26799 1.34955 1.02401 0.49173 0.55905 0.28069 0.02845 0.03066 0.02207 0.74106 1.22731 0.97858 1.00580 1.08837 0.86911 1.78965 1.79701 1.80882 0.21154 0.21075 0.20909 0.59554 0.68670 0.83393 0.30036 0.55011 0.87111 1.13253 0.85916 0.97372 0.87099 1.33298 1.04855 0.98375 0.46265 0.22275 0.36216 1.17432 0.81377 0.74911 0.45890 0.91977 0.89611 0.80126 -0.10732 -0.32092 0.21694 1.17441 0.81376 0.73930 0.74411 0.86362 0.92120 0.79017 0.05395 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0.51313 0.23743 0.51362 0.23848 0.50813 0.20403 0.51338 0.23872 0.50986 0.20391 0.51010 0.19729 0.51467 0.24542 0.51463 0.24664 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 Br S O C C C C C C C C C C C C C C H H H H H H H H H -0.038796 0.225166 -0.249239 0.398074 -0.329245 0.383645 0.059605 -0.311577 -0.482226 0.525162 -0.282021 -0.332990 -0.334499 -0.290803 -0.858576 -0.243739 -0.218748 0.290246 0.249444 0.247905 0.287833 0.247901 0.286228 0.292616 0.239908 0.238729 0.00000 -1.00776205e+00 1.31010616e+00 -6.10279170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5615 3.3300 -1.5512 4.4784 -103.0822 -113.4148 -119.8096 5.0024 -11.6063 1.7369 9.0200 -1.3126 -7.7074 5.0024 -11.6063 1.7369 -297.0125 11.6195 -51.3345 -53.6290 18.7755 -61.3396 -43.1065 -10.1082 -16.5872 5.8482 -7082.3819 -1370.4335 -333.5744 339.0865 -486.0764 227.6569 22.7282 -168.1605 11.7364 -1321.8821 -1295.1026 -302.3242 49.4860 -84.5150 52.5527 0 -1024.6793839 4.041E-9 3.631E-5 6.7061297,-0.9758699,-5.7302599,3.719185,-8.6289897,1.291333 C01 [X(C14H9Br1O1S1)] -1.0077621 1.3101062 -0.6102792 @ -0.000006496 0.000010533 -0.000019894 -0.000010937 0.000075331 -0.000004204 -0.000003589 -0.000086090 -0.000011059 -0.000091471 -0.000006290 0.000013307 0.000089587 -0.000059799 -0.000004745 0.000106277 0.000004804 0.000006554 -0.000030592 0.000146481 0.000006858 -0.000061282 -0.000084712 0.000010076 0.000089586 0.000027260 0.000001619 -0.000020466 -0.000016182 -0.000003763 -0.000001245 0.000006892 -0.000013712 -0.000019890 0.000007264 0.000003298 -0.000097238 -0.000005206 0.000008345 -0.000001748 0.000005928 -0.000016856 0.000010822 0.000001028 0.000024359 0.000035079 -0.000008418 -0.000000559 0.000009415 -0.000007022 -0.000004436 -0.000017447 -0.000002303 0.000004396 -0.000005118 -0.000004078 -0.000008766 0.000000829 -0.000001179 -0.000001631 0.000026811 -0.000003377 0.000000068 0.000003103 -0.000006616 -0.000008472 -0.000004929 0.000002528 0.000004140 -0.000003887 0.000004736 0.000014220 0.000003057 0.000001582 0.000006477 0.000001771 -0.000003096 -0.000005619 296.11819999999983 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000090001 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.11819999999983 0 1 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15080.inp" -scrdir="/scratch/" chk=000090001-Freq.chk nprocshared=8 mem=31GB #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 000090001 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 79 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000174 0.000050 0.039524 0.012882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.336464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.5033547003 197 451 197 62 62 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 26 26 26 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 0 296.11819999999983 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.184844 0.000000 6.149210 4.572181 0.000000 5.038560 2.859608 2.399552 0.000000 5.466495 1.811521 3.717261 1.421913 0.000000 7.445602 2.862814 2.400988 2.590109 3.058727 0.000000 6.120602 3.296414 1.275816 1.495076 2.584800 1.493136 0.000000 7.920306 1.817544 3.718699 3.059438 2.832264 1.422110 2.584098 0.000000 3.833897 4.151653 2.782007 1.422705 2.439778 3.861964 2.489762 4.477833 0.000000 2.967871 4.649296 4.188579 2.476219 2.841244 5.062908 3.807594 5.422154 1.407052 0.000000 4.893914 2.743214 4.866607 2.467848 1.420812 4.478959 3.871197 4.159036 2.813275 2.456963 0.000000 3.679998 4.067826 5.048976 2.844904 2.445258 5.297344 4.337554 5.274152 2.435463 1.426303 1.401308 0.000000 8.514887 4.158231 2.787959 3.865834 4.480561 1.426002 2.491487 2.441267 4.980846 6.284990 5.899166 6.659632 0.000000 9.297721 2.743870 4.871024 4.477524 4.154296 2.470620 3.871037 1.418484 5.894476 6.827345 5.388796 6.594828 2.819415 0.000000 2.069379 6.144199 5.096627 3.843852 4.336661 6.377676 5.008660 6.865161 2.523825 1.495516 3.826397 2.539289 7.496330 8.278941 0.000000 9.797891 4.640460 4.189999 5.054479 5.409738 2.467315 3.799621 2.826344 6.274450 7.521226 6.817946 7.740792 1.402173 2.449426 8.798202 0.000000 10.147934 4.073275 5.056269 5.299912 5.274173 2.848804 4.339620 2.445038 6.658880 7.753371 6.599235 7.710459 2.439439 1.406348 9.142606 1.419913 0.000000 3.954215 5.007124 2.369658 2.149237 3.415171 4.107695 2.617750 5.006580 1.096055 2.187657 3.908742 3.443881 4.978536 6.387382 2.764689 6.352627 6.956203 0.000000 5.642542 2.831938 5.845341 3.457177 2.183066 5.132061 4.762723 4.527512 3.908611 3.449636 1.095336 2.168543 6.554476 5.575633 4.706203 7.315944 6.892733 5.004018 0.000000 3.644729 4.906361 6.117446 3.940939 3.437339 6.371842 5.433409 6.263418 3.429904 2.187103 2.164545 1.096068 7.745498 7.537857 2.752528 8.801578 8.708083 4.356994 2.492951 0.000000 8.408956 5.014105 2.381441 4.115529 5.012370 2.153114 2.623661 3.416872 4.983469 6.365294 6.394065 6.960156 1.094703 3.913581 7.421937 2.186803 3.445783 4.740278 7.169661 8.056164 0.000000 9.804368 2.831211 5.848698 5.129114 4.520986 3.459840 4.761975 2.182456 6.548166 7.324244 5.574239 6.886654 3.914939 1.095525 8.809250 3.443811 2.174136 7.161993 5.544829 7.736337 5.009046 0.000000 2.547282 6.638975 6.032904 4.609759 4.879010 7.173513 5.863408 7.539578 3.399898 2.182978 4.117548 2.746478 8.347041 8.934556 1.099414 9.615170 9.875409 3.745222 4.831518 2.570838 8.327323 9.382659 0.000000 2.557617 6.673154 4.826539 4.093677 4.874462 6.458342 5.005087 7.144974 2.681649 2.178777 4.618698 3.454086 7.429320 8.560471 1.098670 8.786513 9.288359 2.484999 5.578966 3.797255 7.202638 9.196504 1.812151 0.000000 10.637974 5.734651 4.825756 6.008839 6.463964 3.457265 4.661715 3.920943 7.151089 8.448590 7.878962 8.754524 2.170267 3.440506 9.665446 1.094598 2.185127 7.110873 8.402612 9.826755 2.530278 4.347675 10.513229 9.571678 0.000000 11.205034 4.909638 6.124800 6.372973 6.261333 3.944038 5.434723 3.435693 7.743488 8.812845 7.540344 8.706197 3.433845 2.167133 10.216778 2.187543 1.095247 8.051429 7.740387 9.676965 4.359066 2.497109 10.932614 10.378638 2.522130 0.000000 C14H9BrOS 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 0 296.11819999999983 AuxInfo=1/0/N:16,17,13,14,12,11,9,15,10,6,4,8,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:26BrSO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s9;s5;s10s11;s6;s8;s1s10;s13;s14s16;s9;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8727413 0.1373350 0.1236340 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= 7626 NPrTT= 38318 LenC2= 6908 LenP2D= 22739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 5.65D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1024.35500402923 -1023.52443520866 0.830568820567 -1024.31837116297 -0.793935954313 -1024.63922673820 -0.320855575227 -1024.65528484197 -0.016058103775 -1024.67613872920 -0.020853887226 -1024.67905918319 -0.002920453986 -1024.67931064366 -0.000251460471 -1024.67935503640 -0.000044392742 -1024.67935938059 -0.000004344188 -1024.67936078097 -0.000001400388 -1024.67936113480 -0.000000353830 -1024.67936118909 -0.000000054288 -1024.67936119150 -0.000000002407 -1024.67936119222 -0.000000000724 -1024.67936119228 -0.000000000059 -1024.67936119226 0.000000000024 -1024.67936119 17 1.011599734774e+03 -4.702309399979e+03 1.513526949312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212460. IVT= 138107 IEndB= 138107 NGot= 4160749568 MDV= 3970418206 LenX= 3970418206 LenY= 3970378956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749107 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 8.23D+02 1.79D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.01D+02 1.93D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.73D+00 1.65D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 9.41D-04 2.90D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 4.80D-07 6.03D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 4.57D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.06D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.806 -8.334 184.474 -10.672 -5.577 92.526 575.751 11.874 477.645 -30.681 -32.790 158.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.500S 2017-06-17T02:55:40.000+02:00 -88.13408 -18.75275 -9.99718 -9.97474 -9.97193 -9.96320 -9.94313 -9.94292 -9.94073 -9.93761 -9.93725 -9.93454 -9.93415 -9.92948 -9.92573 -9.92476 -7.73602 -5.75876 -5.75340 -5.74624 -0.94890 -0.82765 -0.80843 -0.77051 -0.74224 -0.72099 -0.70886 -0.70445 -0.67249 -0.62672 -0.60781 -0.57571 -0.56275 -0.55336 -0.50980 -0.49567 -0.45758 -0.44890 -0.43843 -0.43241 -0.41066 -0.40377 -0.39832 -0.39526 -0.38452 -0.37415 -0.36795 -0.36535 -0.34554 -0.34190 -0.33603 -0.33290 -0.32562 -0.30927 -0.29421 -0.25655 -0.25393 -0.24627 -0.24045 -0.23984 -0.21253 -0.21013 -0.11401 -0.09305 -0.06238 -0.05727 -0.03831 -0.01883 0.00303 0.01231 0.04317 0.04386 0.05749 0.08013 0.10078 0.10401 0.11074 0.11458 0.11820 0.12600 0.13430 0.14405 0.14599 0.15647 0.16038 0.17920 0.18744 0.19409 0.20469 0.22030 0.22391 0.24151 0.24369 0.24895 0.25569 0.26510 0.26972 0.27727 0.28340 0.29059 0.29227 0.30573 0.31675 0.32413 0.33050 0.34127 0.34166 0.34571 0.35001 0.35516 0.36143 0.36640 0.37011 0.37657 0.38134 0.38994 0.39308 0.39969 0.40999 0.41340 0.41410 0.43397 0.44148 0.45726 0.46242 0.47536 0.47699 0.48057 0.48926 0.49820 0.51363 0.52559 0.53159 0.53898 0.55117 0.56316 0.59166 0.60333 0.61442 0.61503 0.63277 0.65344 0.66546 0.70460 0.72170 0.74617 0.79236 0.79302 0.81859 0.82721 0.84956 0.90140 0.90355 0.91417 0.92605 0.95542 0.96251 0.96914 0.98671 0.99451 1.04814 1.06679 1.08731 1.09908 1.11680 1.12997 1.15184 1.17935 1.18280 1.20412 1.23177 1.27608 1.33725 1.42721 1.45958 1.69343 5.08538 5.12885 5.28254 6.15825 7.53808 22.24716 22.41487 22.49431 22.52688 22.54926 22.55606 22.59887 22.61378 22.65828 22.68071 22.69291 22.70471 22.76134 22.77217 41.55534 191.81866 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 Br S O C C C C C C C C C C C C C C H H H H H H H H H -0.038834 0.225312 -0.249313 0.398209 -0.329322 0.383840 0.059685 -0.311748 -0.482319 0.525073 -0.282053 -0.333003 -0.334601 -0.290821 -0.858541 -0.243736 -0.218745 0.290271 0.249467 0.247928 0.287850 0.247904 0.286239 0.292626 0.239899 0.238732 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 O C C C C C C C C C C C C C C -0.038834 0.225312 -0.249313 0.398209 -0.329322 0.383840 0.059685 -0.311748 -0.192048 0.525073 -0.032586 -0.085075 -0.046751 -0.042917 -0.279676 -0.003836 0.019986 0.00000 1.18583846e+00 1.21765331e+00 4.64717036e-01 3.29806420e+02 -8.33431792e+00 1.84474091e+02 -1.06718590e+01 -5.57744424e+00 9.25261284e+01 -7.0246 -3.8061 -0.0013 -0.0004 0.0021 1.4878 24.4422 33.6898 58.3088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4411 33.6774 58.3084 105.8897 132.4834 164.9576 178.3734 217.3572 267.9317 297.2224 329.9759 362.7946 404.7866 406.2044 425.1378 446.5759 454.0721 484.0359 496.4432 564.6881 599.7166 626.2348 654.4757 676.5143 693.0246 726.4558 732.2215 758.6945 807.1300 830.0420 839.0264 874.6975 885.8625 958.3922 973.1758 977.0317 980.0618 1009.2391 1027.7326 1050.1734 1055.6063 1101.7716 1120.4788 1134.5491 1165.0337 1174.7528 1208.4298 1222.0939 1235.7603 1269.2681 1299.7966 1384.9533 1391.2442 1404.5808 1425.2910 1454.3352 1459.6785 1466.8387 1528.4833 1557.0084 1577.9235 1601.6442 1614.0886 3067.9603 3132.7294 3134.2094 3143.4902 3146.1956 3152.7186 3154.3830 3158.6278 3172.4354 8.8053 8.2068 11.3348 4.9904 5.8343 7.8534 3.9111 5.5356 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