Gaussian 09 GINC-KIMIK2035 CBGUSER 000210618 EM64L-G09RevD.01 20-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 325.9204999999999 0 1 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17495.inp" -scrdir="/scratch/" chk=000210618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 14 15 12 14 6 13 13 8 13 23 7 9 10 8 11 12 16 17 18 19 20 21 14 22 15 15 24 1.891 1.9029 1.4872 1.3575 1.2068 1.4033 1.4242 1.03 1.5122 1.522 1.5234 1.4128 1.3976 1.4116 1.0947 1.0982 1.103 1.0957 1.1002 1.0979 1.3982 1.0938 1.391 1.3999 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 3 3 3 7 7 9 6 6 8 5 5 7 6 6 6 16 16 17 6 6 6 19 19 20 7 7 14 1 1 8 3 3 4 2 2 11 12 12 14 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 13 23 23 7 9 10 9 10 10 8 11 11 7 12 12 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 8 15 15 4 5 5 11 15 15 14 24 24 124.3228 121.8481 121.1027 116.8348 111.5268 100.8824 104.7234 113.6169 111.2775 113.9774 119.876 120.896 119.1908 120.2881 120.0003 119.7117 112.3175 111.8895 110.3137 108.3286 107.4411 106.2694 111.9506 110.838 111.9151 107.7617 107.4549 106.6622 120.0181 119.7341 120.2476 116.9863 121.9283 121.0854 120.2596 117.6594 122.0537 119.2878 119.1439 121.5682 118.4242 120.604 120.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 13 13 23 23 8 8 23 23 3 3 9 9 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 11 11 6 6 8 8 5 5 7 7 7 7 22 22 1 1 8 8 2 2 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 13 13 8 8 8 8 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 7 9 10 4 5 7 12 7 12 3 4 3 4 8 11 8 11 8 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 12 5 12 14 22 14 22 1 15 1 15 2 15 2 15 14 24 14 24 12 24 12 24 25.0616 146.0175 -95.4023 166.7282 -15.1342 9.2563 -170.7436 -176.2339 3.7662 -3.3747 174.7273 -178.1072 -0.0051 -17.9388 164.2982 -131.1406 51.0964 98.6003 -79.1626 159.373 -78.5359 39.5424 -81.1633 40.9279 159.0061 47.7341 169.8253 -72.0965 -170.2297 -49.877 69.0581 69.1408 -170.5065 -51.5714 -60.9298 59.4229 178.358 2.6525 -177.3476 -179.5463 0.4536 177.4615 -2.3637 -0.3166 179.8582 -0.1315 179.7784 179.8686 -0.2215 -179.9355 -0.0587 -0.1112 179.7656 179.756 -0.1343 -0.1494 179.9603 -179.8306 0.0593 0.2924 -179.8178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 5671 NPrTT= 28278 LenC2= 5453 LenP2D= 18928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 4.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00427 0.00534 0.01545 0.01600 0.01606 0.01762 0.01880 0.02050 0.02089 0.02103 0.02120 0.02130 0.02161 0.04903 0.05329 0.05566 0.05620 0.05783 0.05868 0.06639 0.09085 0.14258 0.15273 0.15608 0.15832 0.15995 0.16002 0.16005 0.16016 0.16020 0.16203 0.17986 0.18309 0.19134 0.22593 0.23159 0.23446 0.24143 0.24757 0.24853 0.25004 0.26453 0.29785 0.30271 0.30421 0.32208 0.33364 0.33685 0.33898 0.34008 0.34189 0.34262 0.34305 0.34419 0.38367 0.40196 0.42475 0.42853 0.43900 0.44753 0.45856 0.46365 0.47497 0.50279 0.95483 RFO step: Lambda=-1.82342672D-07. 1 2 0.00088347 0.00000071 0.00000080 0.00000043 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 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 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 3.70645 3.70114 2.87824 2.64097 2.35571 2.65896 2.65493 1.93434 2.89158 2.89700 2.92236 2.68992 2.66150 2.67846 2.08584 2.08320 2.08307 2.08692 2.08520 2.08641 2.66407 2.06482 2.66066 2.66361 2.06397 2.08551 2.16884 2.07658 2.01453 1.90122 1.79846 1.87387 1.99550 1.93025 1.95548 2.04281 2.14454 2.09341 2.06999 2.13741 2.07577 1.93803 1.93736 1.90205 1.90504 1.88698 1.89314 1.92031 1.91371 1.94593 1.90079 1.88619 1.89610 2.08996 2.09878 2.09436 2.08814 2.07234 2.12270 2.12700 2.00824 2.14707 2.08432 2.07865 2.12019 2.06390 2.10404 2.11519 0.80343 2.92885 -1.28739 2.75217 -0.43305 0.33504 -2.80084 -3.04738 0.09992 -0.17036 2.92704 -3.07884 0.01857 -0.61330 2.60335 -2.61423 0.60242 1.44221 -1.62433 3.01166 -1.14895 0.93495 -1.21111 0.91146 2.99536 1.00267 3.12524 -1.07405 -3.06758 -0.97741 1.12312 1.14341 -3.04961 -0.94908 -1.10512 0.98505 3.08558 0.10858 -3.03852 -3.10576 0.03033 3.03854 -0.08899 -0.02590 3.12976 -0.01407 3.12417 3.13325 -0.01170 -3.13370 0.00243 -0.00613 3.12999 3.12704 -0.00359 -0.01123 3.14132 -3.13101 -0.00045 0.01603 -3.13659 0.00001 0.00000 0.00005 0.00003 0.00019 -0.00005 -0.00010 0.00003 -0.00002 0.00006 0.00002 -0.00002 -0.00001 -0.00010 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00020 -0.00014 -0.00027 0.00004 0.00009 0.00022 0.00006 -0.00009 0.00005 -0.00022 0.00001 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00010 0.00007 -0.00007 -0.00003 0.00007 -0.00012 -0.00020 0.00002 0.00017 0.00003 -0.00003 -0.00011 0.00011 0.00002 0.00006 -0.00008 -0.00031 0.00014 -0.00021 0.00008 0.00011 0.00020 -0.00019 -0.00016 -0.00008 0.00012 0.00011 0.00021 -0.00015 0.00005 0.00009 -0.00009 -0.00008 0.00018 -0.00020 0.00014 0.00005 -0.00003 -0.00008 0.00011 -0.00017 0.00005 0.00012 -0.00029 -0.00031 -0.00042 0.00043 0.00026 -0.00029 -0.00027 -0.00047 -0.00045 0.00003 -0.00015 0.00022 0.00004 -0.00003 0.00051 0.00007 0.00061 -0.00013 0.00041 -0.00123 -0.00125 -0.00105 -0.00121 -0.00123 -0.00103 -0.00094 -0.00096 -0.00076 0.00006 0.00000 0.00011 0.00000 -0.00006 0.00005 -0.00018 -0.00024 -0.00014 0.00025 0.00023 -0.00028 -0.00030 -0.00035 -0.00033 0.00021 0.00023 0.00017 0.00019 0.00019 0.00022 -0.00006 -0.00002 -0.00008 -0.00005 -0.00001 0.00011 -0.00003 0.00009 -0.00003 -0.00015 -0.00007 -0.00019 0.00005 0.00001 0.00025 0.00011 0.00009 0.00002 -0.00003 0.00004 -0.00017 0.00005 0.00004 0.00003 -0.00006 -0.00008 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00042 -0.00016 0.00000 0.00009 -0.00019 0.00025 0.00016 -0.00006 0.00000 -0.00014 -0.00006 0.00002 0.00007 -0.00005 0.00012 -0.00006 0.00001 -0.00006 -0.00016 0.00010 0.00006 0.00005 0.00012 -0.00012 -0.00001 0.00002 -0.00002 0.00001 -0.00008 -0.00006 0.00014 -0.00011 0.00004 0.00006 -0.00003 0.00008 -0.00005 -0.00001 -0.00006 0.00007 -0.00006 0.00003 0.00003 0.00098 0.00096 0.00099 -0.00066 -0.00051 0.00055 0.00055 0.00019 0.00019 -0.00024 -0.00008 0.00012 0.00027 -0.00077 -0.00119 -0.00092 -0.00134 -0.00068 -0.00110 -0.00073 -0.00063 -0.00071 -0.00083 -0.00073 -0.00081 -0.00100 -0.00090 -0.00098 -0.00104 -0.00101 -0.00109 -0.00091 -0.00089 -0.00096 -0.00071 -0.00069 -0.00077 0.00003 0.00003 0.00043 0.00044 0.00011 0.00002 -0.00031 -0.00040 -0.00018 -0.00027 -0.00018 -0.00028 0.00016 0.00002 0.00025 0.00011 -0.00010 -0.00006 -0.00001 0.00003 0.00000 -0.00004 0.00014 0.00010 0.00013 0.00001 0.00024 0.00012 0.00029 -0.00013 -0.00030 0.00008 -0.00008 0.00026 0.00011 -0.00006 -0.00002 -0.00030 0.00003 -0.00009 -0.00002 -0.00002 -0.00005 -0.00007 0.00000 -0.00003 -0.00002 0.00002 -0.00004 -0.00052 -0.00009 -0.00007 0.00006 -0.00012 0.00013 -0.00004 -0.00005 0.00017 -0.00011 -0.00010 -0.00009 0.00018 -0.00003 0.00017 -0.00014 -0.00030 0.00008 -0.00037 0.00018 0.00017 0.00025 -0.00007 -0.00028 -0.00008 0.00014 0.00009 0.00022 -0.00023 0.00000 0.00023 -0.00020 -0.00004 0.00024 -0.00023 0.00023 0.00000 -0.00003 -0.00015 0.00018 -0.00023 0.00008 0.00015 0.00069 0.00065 0.00057 -0.00023 -0.00025 0.00026 0.00028 -0.00028 -0.00026 -0.00020 -0.00023 0.00034 0.00031 -0.00080 -0.00068 -0.00085 -0.00074 -0.00081 -0.00070 -0.00196 -0.00188 -0.00176 -0.00204 -0.00196 -0.00184 -0.00194 -0.00186 -0.00174 -0.00097 -0.00102 -0.00098 -0.00091 -0.00095 -0.00091 -0.00089 -0.00094 -0.00090 0.00028 0.00026 0.00015 0.00014 -0.00024 -0.00030 -0.00010 -0.00017 -0.00001 -0.00008 0.00001 -0.00006 0.00010 -0.00001 0.00017 0.00006 -0.00011 0.00005 -0.00004 0.00012 -0.00003 -0.00019 0.00008 -0.00008 3.70658 3.70115 2.87849 2.64109 2.35599 2.65884 2.65463 1.93442 2.89150 2.89726 2.92247 2.68986 2.66148 2.67817 2.08587 2.08311 2.08305 2.08690 2.08515 2.08634 2.66406 2.06479 2.66064 2.66362 2.06393 2.08500 2.16875 2.07651 2.01458 1.90111 1.79859 1.87383 1.99545 1.93042 1.95537 2.04271 2.14445 2.09359 2.06996 2.13758 2.07563 1.93773 1.93744 1.90168 1.90523 1.88715 1.89339 1.92024 1.91343 1.94585 1.90093 1.88628 1.89631 2.08973 2.09878 2.09459 2.08794 2.07230 2.12294 2.12677 2.00847 2.14707 2.08429 2.07851 2.12037 2.06367 2.10412 2.11534 0.80412 2.92949 -1.28681 2.75195 -0.43330 0.33530 -2.80056 -3.04766 0.09967 -0.17057 2.92681 -3.07850 0.01888 -0.61410 2.60267 -2.61509 0.60168 1.44139 -1.62502 3.00970 -1.15083 0.93319 -1.21315 0.90950 2.99352 1.00073 3.12338 -1.07578 -3.06855 -0.97842 1.12213 1.14250 -3.05055 -0.95000 -1.10601 0.98411 3.08467 0.10886 -3.03826 -3.10561 0.03046 3.03831 -0.08929 -0.02600 3.12959 -0.01408 3.12409 3.13326 -0.01176 -3.13359 0.00242 -0.00596 3.13005 3.12693 -0.00355 -0.01127 3.14144 -3.13105 -0.00064 0.01611 -3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000028 0.004386 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443458e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 14 15 12 14 6 13 13 8 13 23 7 9 10 8 11 12 16 17 18 19 20 21 14 22 15 15 24 1.9614 1.9586 1.5231 1.3975 1.2466 1.4071 1.4049 1.0236 1.5302 1.533 1.5464 1.4234 1.4084 1.4174 1.1038 1.1024 1.1023 1.1043 1.1034 1.1041 1.4098 1.0927 1.408 1.4095 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 6 8 8 13 3 3 3 7 7 9 6 6 8 5 5 7 6 6 6 16 16 17 6 6 6 19 19 20 7 7 14 1 1 8 3 3 4 2 2 11 12 12 14 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 13 23 23 7 9 10 9 10 10 8 11 11 7 12 12 16 17 18 17 18 18 19 20 21 20 21 21 14 22 22 8 15 15 4 5 5 11 15 15 14 24 24 119.491 124.2656 118.9793 115.424 108.932 103.0443 107.3646 114.3338 110.5952 112.0408 117.0444 122.8729 119.9434 118.6018 122.4647 118.9327 111.0412 111.0028 108.9796 109.151 108.1158 108.4689 110.0256 109.6476 111.4936 108.9072 108.0706 108.6383 119.746 120.2514 119.9977 119.6417 118.7364 121.6216 121.868 115.0636 123.0183 119.423 119.098 121.4782 118.2529 120.5526 121.1915 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 13 13 6 6 13 13 23 23 8 8 23 23 3 3 9 9 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 11 11 6 6 8 8 5 5 7 7 7 7 22 22 1 1 8 8 2 2 11 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 6 6 6 13 13 8 8 8 8 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 7 9 10 4 5 7 12 7 12 3 4 3 4 8 11 8 11 8 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 12 5 12 14 22 14 22 1 15 1 15 2 15 2 15 14 24 14 24 12 24 12 46.033 167.8105 -73.7618 157.688 -24.8118 19.1964 -160.4765 -174.6019 5.7252 -9.7612 167.7069 -176.4043 1.0638 -35.1397 149.1609 -149.7845 34.516 82.6323 -93.0671 172.5556 -65.8301 53.5686 -69.3916 52.2228 171.6214 57.4487 179.063 -61.5383 -175.7593 -56.0014 64.3499 65.5124 -174.7297 -54.3783 -63.3186 56.4393 176.7906 6.221 -174.0944 -177.9471 1.7375 174.0957 -5.0985 -1.4838 179.322 -0.8062 179.0016 179.522 -0.6702 -179.5476 0.139 -0.3513 179.3353 179.1663 -0.2059 -0.6432 179.9846 -179.3938 -0.0258 0.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.9204999999999 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.725556 0.000000 5.301472 6.614743 0.000000 5.023600 8.144290 2.224928 0.000000 3.008256 6.092319 2.380387 2.304195 0.000000 5.347113 5.383258 1.487163 3.598706 2.876121 0.000000 4.159488 4.172024 2.479651 4.080865 2.442352 1.512168 0.000000 2.826856 4.689091 2.795785 3.572740 1.403287 2.532015 1.412815 0.000000 6.467634 5.661884 2.320068 4.499540 4.099178 1.521979 2.539116 3.698331 0.000000 6.078671 5.891354 2.384084 4.185637 3.669614 1.523365 2.505827 3.420790 2.553714 0.000000 4.683746 2.859853 3.774933 5.474950 3.710284 2.531878 1.397619 2.423935 3.057026 3.249027 0.000000 1.891025 4.154150 4.200970 4.732393 2.437757 3.827037 2.442440 1.411584 4.872955 4.619049 2.794115 0.000000 4.405377 6.956606 1.357485 1.206833 1.424242 2.516155 2.874077 2.471214 3.566631 3.272150 4.268702 3.749748 0.000000 4.170232 1.902868 4.888186 6.269264 4.189457 3.813830 2.421431 2.786236 4.397350 4.482988 1.398153 2.397543 5.093616 0.000000 2.879767 2.859206 5.080802 5.979788 3.715952 4.341641 2.830247 2.440288 5.171032 5.067274 2.442074 1.390994 4.906906 1.399867 0.000000 7.109458 5.360972 3.293689 5.511696 4.947795 2.186382 2.997255 4.336910 1.094732 2.757508 3.062795 5.375927 4.539270 4.410514 5.422347 0.000000 6.262703 5.491797 2.733732 4.687350 4.152710 2.183725 2.694812 3.687906 1.098172 3.503240 3.098327 4.717002 3.767268 4.263397 4.969504 1.777787 0.000000 7.197246 6.762763 2.376991 4.395124 4.564714 2.167659 3.459708 4.463137 1.103041 2.914213 4.135724 5.739614 3.701923 5.477720 6.177710 1.771720 1.761078 0.000000 6.600351 5.438786 3.365008 5.259669 4.510326 2.183860 2.856125 3.975342 2.846631 1.095750 3.113698 4.985666 4.289935 4.326338 5.144761 2.614251 3.801955 3.352540 0.000000 6.937817 6.929308 2.544865 4.211128 4.283936 2.173334 3.459683 4.302322 2.820206 1.100170 4.267040 5.586480 3.541355 5.547582 6.123823 3.053037 3.860837 2.752304 1.773851 0.000000 5.595485 6.067319 2.720315 4.012537 3.354796 2.185034 2.720025 3.239023 3.509091 1.097865 3.556148 4.336250 3.165975 4.565758 4.909577 3.795435 4.346795 3.884899 1.768518 1.763044 0.000000 5.777477 2.967375 4.155274 6.108567 4.598101 2.739129 2.160096 3.417391 2.833848 3.264493 1.093762 3.887824 4.919024 2.166063 3.429597 2.459299 2.993723 3.905593 2.839396 4.179053 3.814797 0.000000 2.513061 6.677421 3.293430 2.531826 1.030030 3.902961 3.380078 2.126856 5.112964 4.604117 4.546108 2.663905 2.100929 4.797744 4.049219 5.974067 5.104920 5.539472 5.447543 5.182429 4.148404 5.503936 0.000000 3.021976 2.979094 6.142682 6.890523 4.600205 5.436307 3.925011 3.434341 6.235588 6.121124 3.435220 2.164240 5.875154 2.176118 1.094774 6.448427 5.978188 7.252162 6.150430 7.187906 5.903901 4.334039 4.758878 0.000000 0.3875880 0.2515427 0.1580248 -9.99002 -9.98386 -9.97751 -9.95078 -9.94606 -9.94123 -9.90638 -9.90417 -1.04300 -0.96401 -0.89712 -0.83472 -0.80273 -0.78445 -0.74951 -0.70262 -0.69055 -0.65380 -0.61960 -0.59802 -0.57845 -0.54309 -0.52298 -0.49513 -0.45415 -0.44905 -0.44595 -0.42733 -0.41878 -0.39694 -0.39486 -0.38718 -0.37640 -0.36802 -0.36492 -0.35659 -0.34043 -0.33823 -0.33076 -0.31117 -0.30527 -0.28850 -0.27109 -0.26821 -0.26230 -0.24775 -0.24228 -0.21060 -0.07441 -0.06647 -0.06522 -0.03483 -0.00630 0.02045 0.03121 0.03158 0.03978 0.04099 0.05096 0.05255 0.07322 0.07724 0.09516 0.09923 0.10584 0.11447 0.12509 0.14533 0.15272 0.15912 0.16539 0.16599 0.17284 0.17981 0.19014 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0 0 0 0 0 0 0 0 0 0 325.9204999999999 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.805681 0.000000 5.422948 6.652007 0.000000 5.153197 8.259677 2.312289 0.000000 3.185099 6.183495 2.364417 2.331623 0.000000 5.440363 5.495475 1.523101 3.653243 2.799220 0.000000 4.262317 4.243433 2.484658 4.154703 2.433855 1.530160 0.000000 2.933563 4.777111 2.798709 3.618534 1.407062 2.519577 1.423446 0.000000 6.723708 5.693307 2.392493 4.702191 4.196476 1.533025 2.573852 3.809182 0.000000 5.944482 6.147135 2.473313 4.080019 3.350055 1.546448 2.529359 3.261592 2.553622 0.000000 4.773799 2.921678 3.765446 5.546777 3.724112 2.581559 1.408404 2.451765 3.031614 3.425735 0.000000 1.961370 4.228854 4.195244 4.766808 2.475852 3.824488 2.446895 1.417382 4.986985 4.479548 2.812465 0.000000 4.530643 7.043917 1.397539 1.246586 1.404930 2.523629 2.908747 2.485895 3.714913 3.130029 4.304195 3.761742 0.000000 4.228334 1.958559 4.880348 6.333483 4.225104 3.861782 2.437477 2.818566 4.424852 4.597254 1.409765 2.418249 5.128226 0.000000 2.912851 2.916800 5.077416 6.030948 3.763794 4.369945 2.844646 2.466568 5.257902 5.048728 2.459553 1.407960 4.934838 1.409520 0.000000 7.185389 5.270695 3.385454 5.681983 4.922278 2.187138 2.923484 4.308669 1.103780 2.797370 2.927371 5.329005 4.633424 4.301652 5.349347 0.000000 6.707750 5.562178 2.678034 4.887514 4.385611 2.185595 2.791352 3.932430 1.102380 3.515145 3.100089 4.993429 3.932617 4.371420 5.196692 1.797756 0.000000 7.506464 6.782222 2.539247 4.692952 4.705570 2.159737 3.502385 4.598938 1.102314 2.797716 4.109785 5.880751 3.924222 5.506486 6.279794 1.786077 1.788923 0.000000 6.359592 5.692542 3.443645 5.156410 4.154382 2.186489 2.821694 3.750138 2.832183 1.104348 3.274311 4.760163 4.146860 4.399871 5.048150 2.627401 3.831112 3.208863 0.000000 6.858414 7.149883 2.670248 4.144921 4.023265 2.180960 3.482322 4.189880 2.771331 1.103439 4.400964 5.484791 3.442795 5.642850 6.117874 3.091364 3.792799 2.561545 1.796355 0.000000 5.328170 6.396681 2.768092 3.763391 2.876520 2.204919 2.754859 2.999548 3.517326 1.104079 3.786268 4.127374 2.899679 4.722220 4.880906 3.828922 4.365725 3.791149 1.787454 1.793120 0.000000 5.866361 3.015467 4.149495 6.187932 4.605371 2.811921 2.174414 3.444719 2.727900 3.582917 1.092655 3.905056 4.959339 2.172927 3.444218 2.277711 2.827936 3.793019 3.224737 4.423933 4.197876 0.000000 2.684910 6.757941 3.275583 2.526608 1.023611 3.815008 3.357256 2.103145 5.217694 4.225031 4.547442 2.682697 2.063104 4.820158 4.082872 5.941035 5.373834 5.696350 5.014007 4.861560 3.576625 5.500070 0.000000 3.008809 3.028999 6.132588 6.928192 4.649651 5.461441 3.936838 3.454834 6.326757 6.090956 3.452008 2.176847 5.894644 2.185009 1.092206 6.374227 6.221495 7.360536 6.040599 7.170856 5.858869 4.348845 4.798530 0.000000 0.3741425 0.2443092 0.1535452 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5671 NPrTT= 28278 LenC2= 5451 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 4.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -617.360763989728 -617.296723888498 0.064040101230 -617.555977756347 -0.259253867849 -617.596690043694 -0.040712287347 -617.672180264899 -0.075490221205 -617.675431545833 -0.003251280934 -617.675826006426 -0.000394460593 -617.675905929159 -0.000079922733 -617.675910086658 -0.000004157499 -617.675910405090 -0.000000318432 -617.675910426244 -0.000000021154 -617.675910427005 -0.000000000762 -617.675910427195 -0.000000000190 -617.675910427185 0.000000000010 -617.675910427192 -0.000000000006 -617.675910427 15 5.977483334361e+02 -3.299958916482e+03 1.149294268874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247738. IVT= 107338 IEndB= 107338 NGot= 939524096 MDV= 833776379 LenX= 833776379 LenY= 833747038 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.05439280e+00 7.05338594e-01 3.05716580e-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 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006052466 -0.027693638 0.001536268 0.018896079 0.009509752 -0.001112817 -0.002571451 0.006909052 -0.006539433 -0.056430724 -0.034480336 -0.001466296 -0.011119980 0.016503604 -0.000864615 -0.003853708 0.002904081 -0.001663498 -0.000281030 -0.003598527 -0.001439457 -0.005714970 -0.007713440 0.001366461 -0.000061158 0.011519735 -0.007793315 -0.002850745 0.006980889 0.010854897 -0.000371411 0.008449062 -0.000860897 -0.006003825 0.014074643 -0.000640065 0.047076526 -0.004649625 0.006769807 -0.004750749 -0.001842145 0.000414028 0.011793916 -0.006470379 0.000374511 0.004608097 0.004611317 0.001739365 0.002349811 -0.002922524 -0.001702032 -0.000576025 -0.000651922 0.004179658 0.005254463 0.003500806 0.000158488 -0.002280527 0.001551483 -0.003203347 0.001500337 -0.004783019 0.001575824 0.000564308 -0.000088070 -0.000154216 -0.000213489 0.007585193 -0.001443382 -0.001016209 0.000794008 -0.000085936 0.056430724 0.011578714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.689141516752 -617.689161534376 -0.000020017624 -617.689161341461 0.000000192915 -617.689161659839 -0.000000318378 -617.689161713360 -0.000000053520 -617.689161723177 -0.000000009818 -617.689161723686 -0.000000000509 -617.689161723749 -0.000000000063 -617.689161723767 -0.000000000018 -617.689161724 9 5.970917504740e+02 -3.281013346181e+03 1.140186930593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247738. IVT= 107338 IEndB= 107338 NGot= 939524096 MDV= 833776379 LenX= 833776379 LenY= 833747038 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812351 -18.760998 -14.067256 -10.064859 -10.006357 -9.996718 -9.994081 -9.986471 -9.956802 -9.952673 -9.947495 -9.912479 -9.910768 -1.023611 -0.947653 -0.898614 -0.831536 -0.791160 -0.778372 -0.745396 -0.701723 -0.696672 -0.652851 -0.619013 -0.595943 -0.580441 -0.540167 -0.522092 -0.493106 -0.455096 -0.446955 -0.441936 -0.427825 -0.417067 -0.393415 -0.393073 -0.385671 -0.376592 -0.370393 -0.364743 -0.357505 -0.341874 -0.339857 -0.326311 -0.313199 -0.300268 -0.287636 -0.272658 -0.270638 -0.262371 -0.251086 -0.242765 -0.217366 -0.085620 -0.079655 -0.075330 -0.052699 -0.020659 0.017221 0.028884 0.030725 0.033514 0.038575 0.047833 0.050960 0.066294 0.074358 0.091591 0.095313 0.101812 0.111280 0.124142 0.139736 0.143715 0.151924 0.157779 0.160433 0.169209 0.170908 0.184255 0.190283 0.216664 0.222006 0.233134 0.233914 0.250623 0.265235 0.277006 0.283783 0.291000 0.302593 0.309986 0.314532 0.322826 0.331792 0.337427 0.352492 0.355239 0.360166 0.368806 0.373302 0.379956 0.390678 0.398479 0.400516 0.414222 0.422395 0.431673 0.438587 0.446103 0.455104 0.461642 0.468243 0.481207 0.505747 0.514359 0.519260 0.553408 0.569465 0.578981 0.603728 0.611068 0.617842 0.663173 0.702096 0.746352 0.760741 0.783707 0.795681 0.824662 0.838659 0.859385 0.874576 0.896374 0.927574 0.944024 0.961939 0.964601 0.995625 1.045746 1.063912 1.080560 1.085996 1.103373 1.114702 1.127726 1.146517 1.175231 1.244112 1.257408 1.294610 1.372774 1.444821 1.628542 1.722991 7.458986 8.213102 22.256016 22.378144 22.499021 22.533611 22.580249 22.615431 22.628564 22.651588 22.669242 22.759332 31.479136 41.500777 41.533330 29.115465 29.117293 22.043959 15.958527 15.960612 15.954323 15.956077 15.956863 15.953116 15.954070 15.953424 15.955392 15.955223 2.375410 2.688656 2.009784 1.472750 0.859383 1.245080 1.135172 1.541362 1.568030 1.363867 1.548217 1.764029 1.582191 1.512164 1.438615 1.597459 1.406520 1.247610 1.315482 1.272246 1.142790 1.754997 1.170556 1.445053 1.307070 1.568106 1.104405 1.247510 1.495897 1.232564 1.125904 1.625918 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3.569105 57.402674 57.394371 57.400464 57.405909 57.398862 57.396864 57.390280 57.394250 57.390527 57.383577 80.073403 105.849224 105.843059 5.970917504740D+02 PT1663.900S 2017-11-20T23:22:40.000+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 Br Br O O N C C C C C C C C C C H H H H H H H H H 0.059678 0.036093 -0.224936 -0.195741 -0.500080 0.183738 0.379919 0.480998 -0.724905 -0.704080 -0.302223 -0.466231 0.160883 -0.295517 -0.177883 0.208934 0.242227 0.261006 0.225293 0.252621 0.237578 0.255956 0.337133 0.269539 0.00000 -9.99672 -9.99408 -9.98647 -9.95680 -9.95267 -9.94750 -9.91248 -9.91077 -1.02361 -0.94765 -0.89861 -0.83154 -0.79116 -0.77837 -0.74540 -0.70172 -0.69667 -0.65285 -0.61901 -0.59594 -0.58044 -0.54017 -0.52209 -0.49311 -0.45510 -0.44696 -0.44194 -0.42783 -0.41707 -0.39342 -0.39307 -0.38567 -0.37659 -0.37039 -0.36474 -0.35751 -0.34187 -0.33986 -0.32631 -0.31320 -0.30027 -0.28764 -0.27266 -0.27064 -0.26237 -0.25109 -0.24277 -0.21737 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0.08829 -0.79588 -0.83606 -0.69948 -0.92450 0.61801 -0.03306 0.57775 0.30641 0.12975 -0.23914 0.20583 -0.36841 1.06936 0.34171 0.18462 -1.22219 -0.70345 0.08778 0.67226 -1.08898 0.57863 -0.04969 2.16331 0.40984 -0.43714 2.59304 -1.54825 0.24257 -0.20790 1.08607 -0.29893 -0.38079 0.12349 0.01248 -0.21510 -0.97543 0.61267 -0.83477 0.67372 -0.10082 1.71338 0.02855 -1.10942 -0.11678 -0.38398 -0.82778 -0.59524 0.25978 -0.08963 -0.49441 -0.71762 3.22222 1.32392 -2.35957 -2.04655 -0.07014 -0.15564 0.03171 -1.19771 -0.27265 -0.10267 -0.00255 -0.11986 -0.09235 -0.12046 0.05620 -0.03216 -0.06884 -0.07846 -0.12846 -0.06610 -0.00920 -0.00314 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 17 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|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 1.21556 0.79207 1.37050 0.93639 1.34971 0.53081 0.17761 0.53736 0.01868 0.01066 0.01817 1.21484 0.78908 1.01618 1.28710 1.35360 0.24356 0.46353 0.54636 0.01379 0.02333 0.01935 1.13243 0.85924 0.95322 0.90450 1.16707 1.01800 1.22403 0.36283 0.19246 0.42295 1.13254 0.85915 0.97926 0.84423 1.09250 1.21096 1.07293 0.26084 0.37950 0.38610 1.15908 0.83115 0.81906 0.75351 0.95472 1.02332 1.16008 0.09372 0.24625 0.43710 1.17455 0.81378 0.74536 0.54627 0.76192 0.82669 0.89286 0.03886 0.01444 0.03853 1.17432 0.81388 0.75237 0.39965 0.91270 0.88695 0.80893 -0.10421 -0.19730 0.20717 1.17431 0.81391 0.75753 0.31409 0.84685 0.91973 0.83005 -0.09659 -0.23018 0.17548 1.17421 0.81427 0.72591 0.70943 0.94183 0.87716 0.90625 0.22633 0.15259 0.18643 1.17424 0.81425 0.72629 0.69625 0.93308 0.92862 0.85442 0.21632 0.21790 0.12264 1.17433 0.81396 0.75008 0.56108 0.89843 0.94870 0.78454 -0.05326 0.20788 0.21708 1.17445 0.81392 0.73273 0.76225 0.93649 0.75343 0.85483 0.15560 -0.02387 0.28164 1.17448 0.81430 0.79461 0.15821 0.86988 0.81881 0.78868 0.10146 0.13479 0.16574 1.17448 0.81399 0.74098 0.70065 0.80172 0.89876 0.83457 -0.01612 0.06132 0.26322 1.17437 0.81402 0.75549 0.53115 0.93310 0.90471 0.78518 0.09958 -0.00870 0.18770 0.50966 0.28653 0.50808 0.24613 0.50680 0.24077 0.50782 0.26559 0.50730 0.24633 0.50978 0.25180 0.51189 0.23036 0.48125 0.17733 0.50817 0.21672 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 Br Br O O N C C C C C C C C C C H H H H H H H H H 0.042484 0.029299 -0.236728 -0.218013 -0.477995 0.146736 0.345541 0.494819 -0.714404 -0.684005 -0.302814 -0.441484 0.179041 -0.273570 -0.176599 0.203810 0.245791 0.252431 0.226591 0.246374 0.238422 0.257751 0.341418 0.275104 0.00000 1.07287650e+00 8.35469539e-01 5.72477706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7270 2.1236 1.4551 3.7501 -126.3035 -97.2903 -107.2769 -7.9450 -3.8864 -1.5661 -16.0133 13.0000 3.0133 -7.9450 -3.8864 -1.5661 -78.7965 41.1019 6.4305 -51.1319 29.5693 15.5589 -58.8897 14.5816 5.8623 0.3848 -3795.1375 -2126.4119 -357.4156 -138.2185 22.7448 -33.3172 116.8441 67.6352 151.7453 -970.8201 -671.6190 -437.4504 39.5956 14.5894 -5.4242 0 -617.6891617 7.253E-9 6.108E-5 -11.9054758,9.665149,2.2403268,-5.9068937,-2.8894753,-1.1643294 C01 [X(C10H9Br2N1O2)] 1.0728765 0.8354695 0.5724777 @ -0.000022331 -0.000011418 -0.000001400 0.000000595 -0.000015338 0.000006287 -0.000101310 0.000015056 -0.000062582 -0.000177914 -0.000076489 -0.000024546 -0.000064680 0.000064935 -0.000027549 0.000072858 -0.000028389 0.000060672 0.000016951 -0.000053286 -0.000016804 -0.000001478 -0.000096250 0.000012299 0.000008803 0.000082070 -0.000104558 -0.000025741 0.000014200 0.000073145 0.000021292 0.000061548 -0.000009566 -0.000052616 0.000145283 -0.000021468 0.000321844 0.000052202 0.000087730 -0.000072202 -0.000026330 0.000005622 0.000053764 -0.000049805 0.000008966 0.000006671 -0.000008827 0.000028503 0.000011310 0.000002304 0.000024520 -0.000000526 -0.000019976 0.000019712 0.000007986 -0.000014345 -0.000006017 0.000016204 0.000004030 -0.000024304 0.000001425 0.000005610 -0.000020164 -0.000010222 -0.000011895 -0.000002088 0.000002611 -0.000027749 -0.000003072 -0.000013294 -0.000007141 -0.000003338 325.9204999999999 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210618 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.9204999999999 0 1 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18074.inp" -scrdir="/scratch/" chk=000210618-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 (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| 0.000323 0.000073 0.010582 0.002544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.0454836500 170 386 170 53 53 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 24 24 24 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 0 325.9204999999999 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.805681 0.000000 5.422949 6.652008 0.000000 5.153197 8.259677 2.312288 0.000000 3.185099 6.183496 2.364418 2.331623 0.000000 5.440363 5.495475 1.523102 3.653243 2.799221 0.000000 4.262317 4.243434 2.484658 4.154702 2.433856 1.530159 0.000000 2.933564 4.777111 2.798709 3.618534 1.407062 2.519576 1.423445 0.000000 6.723708 5.693308 2.392493 4.702190 4.196476 1.533025 2.573851 3.809182 0.000000 5.944482 6.147136 2.473313 4.080018 3.350055 1.546448 2.529358 3.261591 2.553623 0.000000 4.773799 2.921678 3.765447 5.546776 3.724112 2.581559 1.408404 2.451765 3.031614 3.425735 0.000000 1.961370 4.228855 4.195244 4.766808 2.475853 3.824487 2.446895 1.417383 4.986985 4.479548 2.812464 0.000000 4.530643 7.043917 1.397538 1.246585 1.404930 2.523630 2.908747 2.485895 3.714912 3.130029 4.304195 3.761743 0.000000 4.228334 1.958559 4.880349 6.333483 4.225105 3.861782 2.437477 2.818567 4.424853 4.597255 1.409765 2.418249 5.128227 0.000000 2.912851 2.916800 5.077417 6.030947 3.763794 4.369945 2.844646 2.466568 5.257901 5.048728 2.459553 1.407960 4.934838 1.409520 0.000000 7.185389 5.270695 3.385455 5.681983 4.922279 2.187138 2.923484 4.308669 1.103781 2.797370 2.927371 5.329005 4.633424 4.301652 5.349347 0.000000 6.707750 5.562178 2.678033 4.887513 4.385611 2.185595 2.791352 3.932430 1.102380 3.515144 3.100089 4.993429 3.932617 4.371421 5.196692 1.797756 0.000000 7.506465 6.782222 2.539247 4.692952 4.705570 2.159738 3.502385 4.598938 1.102315 2.797716 4.109785 5.880751 3.924222 5.506486 6.279794 1.786078 1.788923 0.000000 6.359592 5.692543 3.443646 5.156410 4.154382 2.186489 2.821694 3.750137 2.832184 1.104348 3.274312 4.760163 4.146860 4.399872 5.048149 2.627401 3.831112 3.208863 0.000000 6.858414 7.149884 2.670249 4.144921 4.023265 2.180961 3.482322 4.189880 2.771331 1.103439 4.400965 5.484792 3.442795 5.642851 6.117874 3.091365 3.792800 2.561545 1.796356 0.000000 5.328171 6.396682 2.768093 3.763391 2.876521 2.204919 2.754859 2.999548 3.517326 1.104079 3.786269 4.127375 2.899680 4.722221 4.880907 3.828922 4.365726 3.791149 1.787454 1.793120 0.000000 5.866361 3.015468 4.149495 6.187932 4.605372 2.811920 2.174414 3.444719 2.727900 3.582918 1.092656 3.905056 4.959339 2.172928 3.444218 2.277711 2.827936 3.793019 3.224737 4.423933 4.197877 0.000000 2.684910 6.757941 3.275584 2.526608 1.023610 3.815008 3.357256 2.103146 5.217693 4.225031 4.547443 2.682697 2.063105 4.820158 4.082872 5.941035 5.373835 5.696350 5.014007 4.861560 3.576625 5.500070 0.000000 3.008810 3.028999 6.132589 6.928192 4.649652 5.461440 3.936838 3.454834 6.326757 6.090956 3.452007 2.176847 5.894645 2.185008 1.092206 6.374227 6.221495 7.360536 6.040599 7.170856 5.858869 4.348845 4.798531 0.000000 C10H9Br2NO2 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 0 325.9204999999999 AuxInfo=1/0/N:9,10,11,15,14,7,12,8,13,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24BrBrOO1NCC3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s6;s7;s1s8;s3s4s5;s2s11;s12s14;s9;s9;s9;s10;s10;s10;s11;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3741425 0.2443092 0.1535452 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= 5671 NPrTT= 28278 LenC2= 5451 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 4.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -617.384860908683 -617.221685213077 0.163175695606 -617.516105724183 -0.294420511105 -617.641471550386 -0.125365826203 -617.683474029589 -0.042002479203 -617.688336873774 -0.004862844185 -617.689011306887 -0.000674433114 -617.689129165944 -0.000117859057 -617.689138406897 -0.000009240953 -617.689139519804 -0.000001112908 -617.689139621941 -0.000000102136 -617.689139630669 -0.000000008728 -617.689139631733 -0.000000001064 -617.689139631963 -0.000000000229 -617.689139631990 -0.000000000027 -617.689139631988 0.000000000002 -617.689139632 16 5.970918431961e+02 -3.281013369703e+03 1.140186903225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248014. IVT= 107614 IEndB= 107614 NGot= 939524096 MDV= 833776103 LenX= 833776103 LenY= 833746762 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523682 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147807. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.27D-15 1.33D-09 XBig12= 4.69D+02 1.46D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.27D-15 1.33D-09 XBig12= 1.14D+02 1.87D+00. 72 vectors produced by pass 2 Test12= 8.27D-15 1.33D-09 XBig12= 1.04D+00 1.70D-01. 72 vectors produced by pass 3 Test12= 8.27D-15 1.33D-09 XBig12= 1.52D-03 4.21D-03. 58 vectors produced by pass 4 Test12= 8.27D-15 1.33D-09 XBig12= 2.89D-07 4.16D-05. 11 vectors produced by pass 5 Test12= 8.27D-15 1.33D-09 XBig12= 2.10D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 8.27D-15 1.33D-09 XBig12= 3.54D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.327 8.370 177.273 -1.689 0.089 73.931 415.926 31.610 315.839 -9.555 4.504 112.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.900S 2017-11-20T23:28:36.000+01:00 -18.81235 -18.76100 -14.06725 -10.06486 -10.00636 -9.99672 -9.99408 -9.98647 -9.95680 -9.95267 -9.94750 -9.91248 -9.91077 -1.02361 -0.94765 -0.89861 -0.83153 -0.79116 -0.77837 -0.74540 -0.70172 -0.69667 -0.65285 -0.61901 -0.59594 -0.58044 -0.54017 -0.52209 -0.49311 -0.45510 -0.44696 -0.44193 -0.42782 -0.41707 -0.39342 -0.39307 -0.38567 -0.37659 -0.37039 -0.36474 -0.35751 -0.34187 -0.33986 -0.32631 -0.31320 -0.30027 -0.28764 -0.27266 -0.27064 -0.26237 -0.25109 -0.24276 -0.21737 -0.08562 -0.07966 -0.07533 -0.05270 -0.02066 0.01722 0.02888 0.03073 0.03352 0.03853 0.04783 0.05102 0.06631 0.07436 0.09159 0.09531 0.10182 0.11129 0.12414 0.13974 0.14371 0.15192 0.15778 0.16042 0.16920 0.17089 0.18426 0.19028 0.21668 0.22200 0.23313 0.23392 0.25062 0.26525 0.27702 0.28378 0.29100 0.30262 0.30997 0.31457 0.32282 0.33180 0.33739 0.35250 0.35526 0.36016 0.36882 0.37330 0.37995 0.39067 0.39851 0.40052 0.41421 0.42240 0.43170 0.43863 0.44611 0.45511 0.46164 0.46826 0.48121 0.50577 0.51441 0.51928 0.55342 0.56951 0.57899 0.60372 0.61106 0.61782 0.66320 0.70211 0.74636 0.76077 0.78371 0.79567 0.82464 0.83866 0.85938 0.87457 0.89636 0.92756 0.94402 0.96193 0.96460 0.99563 1.04574 1.06390 1.08055 1.08599 1.10336 1.11467 1.12772 1.14651 1.17523 1.24412 1.25739 1.29463 1.37275 1.44483 1.62853 1.72301 7.45897 8.21310 22.25602 22.37815 22.49902 22.53361 22.58025 22.61543 22.62856 22.65159 22.66924 22.75933 31.47914 41.50078 41.53333 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 Br Br O O N C C C C C C C C C C H H H H H H H H H 0.042445 0.029266 -0.236745 -0.217989 -0.478038 0.146808 0.345547 0.494840 -0.714477 -0.684046 -0.302891 -0.441404 0.178962 -0.273470 -0.176637 0.203826 0.245795 0.252465 0.226607 0.246375 0.238440 0.257777 0.341421 0.275122 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 Br Br O O N C C C C C C C C C C 0.042445 0.029266 -0.236745 -0.217989 -0.136617 0.146808 0.345547 0.494840 -0.012390 0.027375 -0.045114 -0.441404 0.178962 -0.273470 0.098485 0.00000 -1.22013438e+00 -3.70744057e-01 7.41973804e-01 2.19327245e+02 8.36966905e+00 1.77273034e+02 -1.68920956e+00 8.91332575e-02 7.39314863e+01 -5.5613 -1.8969 -0.0004 -0.0003 0.0005 4.0721 41.3743 84.0870 109.2149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3511 84.0851 109.2140 115.7072 123.0548 152.0689 166.2445 201.8006 225.7240 248.3237 258.6756 263.3907 311.9892 329.5328 353.4351 383.8582 435.2225 475.7298 493.2400 537.6916 550.0376 571.6121 593.7966 651.2323 708.2745 727.1494 751.7650 762.4403 811.5788 849.5686 869.7863 887.5200 919.0207 937.8203 941.6153 1002.5399 1087.6791 1092.0411 1127.5539 1177.0509 1198.4543 1244.2732 1272.3414 1280.6606 1343.8156 1381.8465 1392.8043 1402.4060 1416.5275 1453.6239 1460.5218 1470.9582 1477.0287 1482.8792 1564.6772 1601.0368 1683.3692 2991.8260 3005.3851 3091.9865 3099.9267 3105.0306 3115.9229 3176.0926 3185.3128 3522.7276 6.1675 6.0535 5.2507 17.2751 9.0064 7.6084 4.1686 1.0989 11.4797 1.4533 2.5329 2.7208 4.5922 3.1408 5.3411 6.1898 4.6824 4.9491 7.8869 4.7331 3.9627 4.2702 4.3749 1.8187 3.2301 5.8354 5.9424 7.5440 3.8420 5.1411 1.4184 1.4360 2.6489 2.3902 2.5026 1.3071 1.9301 3.1250 2.3402 2.2818 3.8468 2.9586 2.4095 2.3306 3.4467 1.2123 3.4349 1.2926 2.4052 1.1431 1.0704 2.2488 1.1683 1.0709 8.2623 7.5587 8.0603 1.0349 1.0361 1.0999 1.1010 1.0995 1.1009 1.0920 1.0934 1.0770 0.0062 0.0252 0.0369 0.1363 0.0804 0.1037 0.0679 0.0264 0.3446 0.0528 0.0999 0.1112 0.2634 0.2010 0.3931 0.5374 0.5226 0.6599 1.1305 0.8062 0.7064 0.8221 0.9089 0.4544 0.9547 1.8179 1.9787 2.5838 1.4910 2.1863 0.6322 0.6664 1.3181 1.2386 1.3073 0.7740 1.3453 2.1957 1.7530 1.8626 3.2553 2.6988 2.2982 2.2521 3.6672 1.3639 3.9259 1.4978 2.8435 1.4231 1.3452 2.8668 1.5017 1.3875 11.9179 11.4156 13.4573 5.4581 5.5137 6.1957 6.2337 6.2455 6.2978 6.4903 6.5365 7.8744 2.2662 0.6234 0.4814 0.0900 0.7632 1.9154 0.0829 0.1229 1.6927 1.2484 1.7682 0.4737 3.2471 1.7582 0.4280 3.7935 9.1936 0.2798 21.2673 4.3551 10.3760 6.8556 11.2619 30.5793 60.7218 53.7062 35.5316 10.0468 7.4877 19.3444 23.0043 5.3962 26.2587 46.3878 26.3692 0.5949 1.6742 43.9803 36.7366 101.5199 34.8699 46.3306 163.8342 50.3807 5.6700 24.9788 37.7458 31.3889 9.4204 36.2973 11.9798 173.6125 26.8927 23.7171 20.5475 2.6345 741.3574 10.0258 10.5701 11.7098 8.9317 24.0571 19.2944 0.7156 0.3117 59.7750 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.08 0.00 0.00 -0.09 -0.06 -0.03 -0.05 -0.07 -0.01 -0.33 0.00 -0.02 -0.06 0.01 0.02 0.10 0.00 0.00 0.06 0.00 0.00 0.02 -0.03 -0.07 0.28 0.14 0.17 0.10 0.00 -0.01 0.05 0.00 0.00 0.04 -0.04 -0.02 -0.16 0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.03 0.41 -0.13 -0.19 0.28 -0.02 -0.05 0.28 0.19 0.20 0.20 0.16 0.20 0.11 0.16 0.23 -0.02 0.00 -0.01 0.06 0.01 -0.01 -0.11 0.00 0.00 0.02 -0.01 0.01 0.08 0.00 -0.01 0.07 0.06 -0.06 0.08 0.05 -0.06 0.06 0.01 0.01 -0.20 -0.01 0.02 -0.01 0.00 0.01 -0.20 0.01 0.01 -0.22 0.06 -0.06 0.09 -0.18 0.19 0.06 0.00 0.01 -0.18 0.00 0.01 -0.17 0.04 -0.04 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 -0.01 0.01 0.05 0.19 -0.19 0.04 0.04 -0.07 0.28 -0.25 0.27 0.00 -0.19 0.20 0.24 -0.23 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