Gaussian 09 GINC-KIMIK2073 CBGUSER 000254262 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.03729999999985 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22048.inp" -scrdir="/scratch/" chk=000254262.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254262 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 6 7 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.9058 1.378 1.4071 1.2209 1.2213 1.47 1.4117 1.4034 1.3987 1.3997 1.3861 1.0904 1.3919 1.0892 1.411 1.4061 1.0973 1.0974 1.3973 1.0893 1.3967 1.0899 1.3993 1.0928 1.3996 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 8 2 2 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 119.8451 124.6763 117.7022 117.6215 112.6608 124.8381 122.4622 121.579 115.0432 123.0985 118.5464 119.6699 121.7837 118.4247 121.212 120.3562 119.3499 119.4822 121.1678 119.6216 120.9555 119.4228 119.7762 120.691 119.5327 118.1221 120.9086 120.9632 118.1533 120.3249 121.5191 119.4539 119.8077 120.7378 119.4164 119.827 120.7564 119.121 119.1246 121.7543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 3 3 4 4 2 2 9 9 2 2 8 8 2 2 14 14 2 2 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 13 14 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 15 168.836 -13.3911 -57.2323 128.6583 0.2819 -179.5817 -179.6674 0.469 177.991 -1.9145 0.1575 -179.748 -177.7513 1.2808 -0.1873 178.8448 -173.6918 5.4228 -0.0643 179.0503 173.8348 -5.5724 -0.1745 -179.5816 0.1129 179.9583 -179.9837 -0.1383 -0.054 179.8158 -179.0948 0.7751 179.7849 -0.0629 -0.3539 179.7983 -179.8151 0.3136 0.3239 -179.5475 0.0533 179.7938 -179.0607 0.6798 0.4193 -179.7488 179.8189 -0.3491 -179.8604 0.2005 0.4016 -179.5376 179.6173 -0.4436 -0.2131 179.7261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6110 LenP2D= 20560. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.26D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00766 0.01628 0.01968 0.01992 0.02012 0.02051 0.02076 0.02095 0.02102 0.02106 0.02107 0.02111 0.02112 0.02115 0.02118 0.02124 0.02125 0.02152 0.02165 0.02694 0.10180 0.15690 0.15939 0.15997 0.16000 0.16000 0.16003 0.16032 0.16158 0.18162 0.20739 0.22011 0.22099 0.22436 0.23208 0.23967 0.24320 0.24401 0.25000 0.25004 0.25064 0.26670 0.28057 0.33978 0.33999 0.34115 0.34487 0.34517 0.34795 0.34861 0.34905 0.35603 0.40770 0.41812 0.41883 0.42055 0.44336 0.44611 0.45028 0.45680 0.45802 0.45920 0.46701 0.46762 0.49880 0.53373 0.64117 0.94893 RFO step: Lambda=-1.25180765D-07. 1 2 0.00069683 0.00000025 0.00000018 0.00000012 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 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 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 3.70453 2.65417 2.68962 2.44404 2.44447 2.78889 2.67861 2.68096 2.67005 2.66355 2.65170 2.06598 2.65694 2.06609 2.67413 2.67031 2.06513 2.06562 2.66837 2.06795 2.66911 2.06637 2.66752 2.06632 2.66639 2.06604 2.12019 2.16282 2.05991 2.06046 2.00882 2.15994 2.11308 2.12845 2.03322 2.11710 2.08914 2.07405 2.11999 2.08093 2.10523 2.09687 2.08040 2.07966 2.12311 2.07690 2.12271 2.08358 2.08316 2.11806 2.08194 2.08153 2.10657 2.09496 2.08526 2.08628 2.11164 2.08313 2.09527 2.10474 2.08070 2.09744 2.10504 2.08146 2.08319 2.11852 2.83493 -0.36203 -0.88059 2.36072 0.00813 -3.12769 -3.13414 0.01323 3.09547 -0.04539 0.00761 -3.13325 -3.09026 0.03281 -0.00720 3.11587 -3.05357 0.07082 -0.01643 3.10796 3.05496 -0.08133 0.01238 -3.12391 -0.00011 3.13849 3.14073 -0.00385 -0.00066 3.13343 -3.12382 0.01026 3.13968 0.00101 -0.00783 3.13668 -3.13928 0.00966 0.00823 -3.12601 0.00744 3.13859 -3.11707 0.01408 0.00060 3.14005 3.13682 -0.00692 -3.14109 0.00541 0.01100 -3.12568 3.13703 -0.00947 -0.00241 3.13427 0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00012 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00003 0.00009 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00014 -0.00002 -0.00001 0.00077 -0.00004 0.00000 -0.00006 0.00002 0.00008 0.00002 0.00012 -0.00001 -0.00019 -0.00022 -0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00020 -0.00012 -0.00008 0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00007 0.00005 -0.00006 0.00001 0.00004 0.00004 -0.00008 -0.00026 -0.00017 0.00043 -0.00025 0.00006 0.00020 -0.00027 0.00002 0.00025 0.00003 0.00008 -0.00011 0.00009 -0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00008 0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00027 -0.00037 -0.00014 -0.00003 -0.00008 -0.00008 -0.00002 -0.00003 0.00002 -0.00001 0.00012 0.00009 0.00011 0.00001 0.00001 -0.00010 0.00007 -0.00007 -0.00005 -0.00018 -0.00001 0.00008 0.00010 0.00019 -0.00017 0.00002 -0.00014 0.00005 -0.00008 -0.00002 0.00003 0.00008 0.00010 -0.00009 0.00010 -0.00009 0.00003 -0.00002 0.00003 -0.00002 -0.00011 -0.00001 0.00002 0.00012 0.00001 0.00006 -0.00008 -0.00003 0.00003 0.00023 -0.00007 0.00012 0.00002 -0.00017 -0.00003 -0.00023 0.00006 0.00017 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00003 -0.00004 0.00001 -0.00001 -0.00016 0.00016 -0.00001 0.00003 -0.00001 -0.00009 0.00006 0.00003 -0.00007 -0.00004 0.00011 -0.00005 -0.00003 0.00008 -0.00004 0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00040 -0.00057 -0.00005 -0.00009 0.00000 -0.00001 0.00004 0.00003 -0.00011 -0.00016 0.00007 0.00002 0.00019 0.00015 0.00000 -0.00004 0.00002 -0.00005 0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00007 -0.00009 -0.00004 -0.00004 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00002 0.00006 0.00008 0.00000 0.00011 0.00003 0.00009 0.00011 -0.00021 -0.00008 -0.00006 0.00072 -0.00008 -0.00004 -0.00003 0.00006 0.00011 0.00002 0.00011 0.00002 -0.00019 -0.00017 -0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00013 0.00023 -0.00016 -0.00007 0.00002 -0.00019 0.00016 0.00003 0.00005 -0.00009 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00031 -0.00020 0.00051 -0.00029 0.00010 0.00019 -0.00032 0.00008 0.00023 0.00005 0.00005 -0.00010 0.00009 -0.00006 -0.00002 -0.00006 -0.00002 0.00008 -0.00008 0.00007 0.00002 -0.00001 -0.00009 0.00009 -0.00066 -0.00094 -0.00019 -0.00012 -0.00008 -0.00009 0.00001 0.00000 -0.00009 -0.00017 0.00019 0.00011 0.00030 0.00016 0.00001 -0.00013 0.00009 -0.00012 0.00002 -0.00019 0.00000 0.00005 0.00006 0.00012 -0.00026 -0.00002 -0.00018 0.00006 -0.00012 -0.00006 0.00001 0.00008 0.00013 -0.00010 0.00014 -0.00009 0.00006 0.00000 0.00005 -0.00001 -0.00017 -0.00010 0.00003 0.00010 0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00026 -0.00009 0.00019 0.00010 -0.00018 0.00008 -0.00020 3.70462 2.65428 2.68941 2.44396 2.44441 2.78961 2.67852 2.68093 2.67002 2.66361 2.65180 2.06600 2.65705 2.06611 2.67394 2.67014 2.06511 2.06558 2.66841 2.06796 2.66905 2.06640 2.66745 2.06631 2.66639 2.06603 2.12007 2.16305 2.05975 2.06039 2.00883 2.15975 2.11324 2.12847 2.03327 2.11702 2.08910 2.07405 2.12004 2.08090 2.10523 2.09690 2.08009 2.07945 2.12363 2.07660 2.12281 2.08377 2.08285 2.11814 2.08218 2.08158 2.10662 2.09485 2.08534 2.08622 2.11161 2.08307 2.09525 2.10482 2.08062 2.09750 2.10506 2.08146 2.08310 2.11861 2.83426 -0.36296 -0.88078 2.36060 0.00805 -3.12779 -3.13412 0.01323 3.09538 -0.04556 0.00780 -3.13314 -3.08996 0.03297 -0.00720 3.11573 -3.05348 0.07070 -0.01642 3.10777 3.05496 -0.08128 0.01245 -3.12380 -0.00037 3.13847 3.14055 -0.00379 -0.00078 3.13337 -3.12381 0.01035 3.13982 0.00091 -0.00769 3.13659 -3.13922 0.00966 0.00828 -3.12602 0.00727 3.13848 -3.11704 0.01418 0.00062 3.14009 3.13678 -0.00693 -3.14112 0.00566 0.01091 -3.12550 3.13714 -0.00965 -0.00233 3.13407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.002375 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341034e-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 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 6 7 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.9604 1.4045 1.4233 1.2933 1.2936 1.4758 1.4175 1.4187 1.4129 1.4095 1.4032 1.0933 1.406 1.0933 1.4151 1.4131 1.0928 1.0931 1.412 1.0943 1.4124 1.0935 1.4116 1.0935 1.411 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 3 3 4 2 2 8 2 2 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 121.4781 123.9205 118.024 118.0555 115.0968 123.7552 121.0708 121.951 116.4947 121.301 119.6988 118.8344 121.4668 119.2283 120.6211 120.1421 119.1983 119.1555 121.6454 118.9974 121.6223 119.3801 119.3564 121.3557 119.2866 119.2629 120.6977 120.0321 119.4765 119.535 120.9878 119.3545 120.0499 120.5928 119.2156 120.1744 120.6099 119.2589 119.358 121.3825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 6 6 3 3 4 4 2 2 9 9 2 2 8 8 2 2 14 14 2 2 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 13 14 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 162.4292 -20.7427 -50.4538 135.2593 0.4656 -179.2037 -179.5727 0.758 177.3572 -2.6008 0.436 -179.522 -177.0589 1.88 -0.4127 178.5262 -174.9565 4.0578 -0.9415 178.0728 175.0364 -4.6601 0.7096 -178.9869 -0.0066 179.8225 179.9503 -0.2206 -0.0377 179.5321 -178.9817 0.588 179.8906 0.0577 -0.4487 179.7184 -179.8676 0.5536 0.4715 -179.1072 0.4261 179.8277 -178.5949 0.8068 0.0343 179.9117 179.7263 -0.3964 -179.9714 0.3098 0.6304 -179.0885 179.7388 -0.5426 -0.138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.03729999999985 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.051075 0.000000 11.520849 6.235606 0.000000 10.677645 6.285357 2.163099 0.000000 10.537458 5.599663 1.220914 1.221326 0.000000 6.927757 1.377958 4.916161 4.914925 4.228175 0.000000 4.650435 1.407097 7.291970 6.998560 6.503658 2.410088 0.000000 8.242113 2.321742 4.118222 4.722310 3.756991 1.411674 3.630648 0.000000 6.822896 2.465278 4.725656 4.122779 3.761045 1.403369 2.893953 2.467580 0.000000 9.223356 4.130371 2.306568 2.305938 1.470015 2.758164 5.055492 2.417763 2.420333 0.000000 9.299319 3.602783 2.733228 3.575798 2.486972 2.405068 4.802343 1.386134 2.827516 1.410970 0.000000 8.079638 3.699204 3.572579 2.731950 2.484431 2.401303 4.279316 2.823800 1.391857 1.406051 2.453840 0.000000 4.169738 2.448965 7.582936 7.076358 6.715928 3.047785 1.398666 4.288231 3.151911 5.348290 5.295697 4.434480 0.000000 4.169218 2.367795 8.329670 8.016638 7.545255 3.484428 1.399694 4.624707 3.935169 6.107457 5.829446 5.306154 2.460394 0.000000 2.861089 3.701247 8.873786 8.183142 7.943388 4.389880 2.398113 5.669752 4.327012 6.619196 6.664499 5.577207 1.397263 2.822248 0.000000 2.861382 3.648150 9.517220 9.006013 8.653374 4.702370 2.398942 5.926850 4.925367 7.244193 7.094041 6.290498 2.823143 1.396746 2.445137 0.000000 1.905778 4.146099 9.742422 9.064093 8.812361 5.047786 2.744661 6.345629 5.068358 7.447566 7.434149 6.389010 2.415245 2.414593 1.399347 1.399643 0.000000 8.519507 2.503653 4.809209 5.699907 4.652575 2.169248 3.895938 1.090383 3.443622 3.420743 2.168518 3.913640 4.674983 4.761360 6.033328 6.099349 6.619943 0.000000 5.949102 2.762294 5.689861 4.791804 4.640173 2.177190 2.633132 3.454531 1.089241 3.411661 3.916617 2.157794 2.688035 3.539298 3.618534 4.287872 4.302624 4.339785 0.000000 10.320734 4.486167 2.418450 3.902003 2.690314 3.413008 5.765418 2.165697 3.924480 2.171670 1.097324 3.439620 6.286670 6.759136 7.671823 8.061454 8.441768 2.524927 5.013608 0.000000 8.309526 4.620521 3.901307 2.419148 2.690132 3.406943 4.982858 3.920856 2.168101 2.168481 3.441226 1.097370 4.971123 5.946201 5.944360 6.778787 6.761610 5.010869 2.502473 4.332944 0.000000 5.030163 2.709848 6.992925 6.509228 6.150315 2.919741 2.169841 4.007198 2.942169 4.857435 4.856359 4.030135 1.089340 3.442737 2.169149 3.912275 3.410811 4.473432 2.685339 5.813013 4.563425 0.000000 5.036341 2.569650 8.343062 8.194311 7.645404 3.668746 2.165081 4.607602 4.281129 6.224751 5.821935 5.572513 3.439071 1.089919 3.911862 2.174978 3.414501 4.620769 4.056993 6.669478 6.278271 4.329624 0.000000 2.975201 4.599205 9.317209 8.511225 8.361314 5.135883 3.393949 6.377732 4.932531 7.122768 7.269493 6.052057 2.159782 3.915032 1.092816 3.434342 2.171550 6.787807 4.201457 8.268119 6.301880 2.501010 5.004666 0.000000 2.975919 4.523375 10.381330 9.873806 9.527997 5.604414 3.394960 6.779260 5.842356 8.128996 7.957095 7.184603 3.915978 2.159563 3.434472 1.092863 2.172052 6.891796 5.198177 8.900764 7.649421 5.005113 2.510187 4.335486 0.000000 1.3220273 0.1064213 0.1010288 -9.99496 -9.97855 -9.96885 -9.94455 -9.94370 -9.94218 -9.94214 -9.94177 -9.93901 -9.93874 -9.93491 -1.17033 -1.03212 -0.99950 -0.83549 -0.82565 -0.78002 -0.75036 -0.72345 -0.72143 -0.69701 -0.64436 -0.60083 -0.59602 -0.57367 -0.54737 -0.52974 -0.50114 -0.49569 -0.47345 -0.46480 -0.45975 -0.43841 -0.43100 -0.42936 -0.41908 -0.41558 -0.39841 -0.39211 -0.38337 -0.36346 -0.35566 -0.35239 -0.33218 -0.32423 -0.29283 -0.27569 -0.27038 -0.26793 -0.26379 -0.25904 -0.24509 -0.24011 -0.22283 -0.12034 -0.07667 -0.06853 -0.06436 -0.04679 -0.03763 0.03258 0.03926 0.04745 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0.84820 0.07989 0.02032 0.16077 1.17445 0.81403 0.74660 0.66508 0.80385 0.87355 0.88685 0.00499 0.11343 0.17325 0.51074 0.21642 0.51241 0.20767 0.50566 0.20712 0.50528 0.20995 0.51289 0.20517 0.51101 0.21638 0.51205 0.23026 0.51221 0.22990 4.4288 -1.2529 -0.3347 4.6148 -140.9455 -103.4486 -104.0370 5.1565 4.9834 -3.8848 -24.8018 12.6951 12.1067 5.1565 4.9834 -3.8848 -6.0516 -47.1525 -11.7198 -49.1774 -59.6140 -1.5162 -54.7637 -12.4572 -9.4090 -12.9531 -10071.6365 -860.1995 -304.8529 -216.5712 127.9349 -281.8300 -34.2079 -6.9983 -43.6141 -1633.1894 -1491.6560 -183.3891 -92.0082 22.0114 -113.6264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.173899 0.000000 11.736486 6.359674 0.000000 10.856355 6.397637 2.283242 0.000000 10.695065 5.667784 1.293329 1.293557 0.000000 7.080295 1.404527 5.007635 5.006776 4.267300 0.000000 4.755043 1.423285 7.435549 7.126796 6.591587 2.467008 0.000000 8.389664 2.381327 4.177971 4.804110 3.775459 1.417457 3.694408 0.000000 6.996620 2.489938 4.808532 4.179769 3.779087 1.418705 2.967665 2.469332 0.000000 9.383918 4.192382 2.375780 2.376361 1.475819 2.791484 5.139150 2.428311 2.433423 0.000000 9.460567 3.679172 2.775402 3.653405 2.493617 2.439071 4.888205 1.403217 2.844874 1.415091 0.000000 8.251365 3.749400 3.650640 2.774218 2.491336 2.436703 4.364703 2.836827 1.405993 1.413065 2.469306 0.000000 4.245565 2.480024 7.665698 7.143915 6.745463 3.078798 1.412928 4.306740 3.205519 5.378887 5.325435 4.481695 0.000000 4.245490 2.408798 8.560162 8.221087 7.715275 3.596050 1.409490 4.760598 4.059821 6.268380 5.995442 5.455924 2.460150 0.000000 2.922425 3.754783 8.970836 8.256661 7.986871 4.448267 2.437358 5.712106 4.406969 6.668181 6.713633 5.645321 1.412041 2.835639 0.000000 2.923367 3.709431 9.748701 9.207949 8.824138 4.822861 2.437384 6.063045 5.065754 7.407109 7.258451 6.449416 2.838692 1.412431 2.461278 0.000000 1.960353 4.214043 9.914659 9.207286 8.927128 5.147958 2.794699 6.443652 5.190631 7.562269 7.549025 6.512950 2.437345 2.435437 1.411591 1.410994 0.000000 8.658718 2.560295 4.859078 5.786577 4.672938 2.167757 3.948423 1.093271 3.447783 3.432904 2.183087 3.929622 4.687513 4.884744 6.069742 6.223857 6.708787 0.000000 6.138823 2.765557 5.778110 4.838565 4.660544 2.188202 2.699889 3.460020 1.093327 3.427819 3.938044 2.171632 2.768230 3.638156 3.729831 4.418248 4.438183 4.347120 0.000000 10.470889 4.563963 2.431292 3.976585 2.692238 3.442043 5.846218 2.184334 3.937284 2.171200 1.092820 3.448928 6.305750 6.925664 7.707343 8.223776 8.547525 2.546896 5.030454 0.000000 8.491121 4.663710 3.971870 2.427292 2.687805 3.439629 5.068704 3.929447 2.184272 2.168578 3.448791 1.093079 5.027929 6.092717 6.023346 6.940898 6.893822 5.022422 2.523832 4.333253 0.000000 5.098896 2.738837 7.013662 6.521219 6.120900 2.914015 2.184619 3.977759 2.955766 4.830723 4.828701 4.027944 1.094312 3.451366 2.176715 3.932782 3.431240 4.444522 2.739986 5.773336 4.575662 0.000000 5.109892 2.605055 8.629339 8.450309 7.867957 3.799197 2.168384 4.785615 4.418088 6.431500 6.038770 5.752109 3.443218 1.093478 3.928915 2.186550 3.435356 4.787407 4.146892 6.895300 6.449285 4.344199 0.000000 3.025612 4.648928 9.363502 8.534850 8.358065 5.174236 3.431079 6.388581 4.992207 7.131187 7.277519 6.088864 2.176194 3.929048 1.093451 3.451048 2.181583 6.794908 4.305642 8.257437 6.353774 2.507314 5.022305 0.000000 3.027713 4.583851 10.647911 10.107105 9.731121 5.735763 3.430781 6.936320 5.993653 8.319024 8.148752 7.363837 3.931979 2.177754 3.451150 1.093301 2.181102 7.037511 5.330969 9.094900 7.832317 5.026031 2.524964 4.353279 0.000000 1.2684960 0.1028179 0.0974669 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6087 LenP2D= 20399. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.52D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -754.494318808741 -754.619038259663 -0.124719450922 -754.808302870158 -0.189264610495 -754.825648380495 -0.017345510337 -754.833089487901 -0.007441107406 -754.833736897218 -0.000647409318 -754.833876314502 -0.000139417284 -754.833900590855 -0.000024276352 -754.833907644935 -0.000007054081 -754.833908951891 -0.000001306956 -754.833908973647 -0.000000021755 -754.833908980702 -0.000000007055 -754.833908981151 -0.000000000449 -754.833908981216 -0.000000000065 -754.833908981215 0.000000000001 -754.833908981 15 7.434690489419e+02 -3.842853187071e+03 1.301186319901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.74242944e+00 -4.92945752e-01 -1.31680662e-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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018334477 0.009573802 0.001342105 0.008258974 -0.005240194 -0.001150886 -0.070304678 -0.061179327 -0.029067887 -0.011886713 0.089452365 0.036976134 0.066118332 -0.022324828 -0.006227938 -0.006003064 -0.010644955 -0.005195540 -0.002418065 -0.010000484 0.002475655 0.001211009 0.000895860 0.000336645 0.005900691 0.002484539 0.001757333 0.011315770 -0.004426542 -0.001403502 -0.017271476 -0.003298535 -0.002268857 -0.010283480 0.011337625 0.004272064 -0.003121375 0.000405482 -0.002545948 -0.000288769 -0.000996107 0.000116110 0.001080059 0.010002855 -0.006563123 0.008455654 -0.004502173 0.008478863 -0.002225057 -0.001488905 0.000110024 0.001603096 -0.000924848 -0.000280736 0.001736082 0.000950950 0.000754260 0.001225746 0.002391765 0.001064351 -0.000540762 -0.002608954 -0.000969961 -0.001696504 0.000699123 -0.002329813 -0.001108068 -0.001679805 0.000298764 0.000866360 0.000461778 -0.000086166 0.001041761 0.000659515 0.000108049 0.089452365 0.018583145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.850681577234 -754.851123289691 -0.000441712457 -754.851120264705 0.000003024986 -754.851125141951 -0.000004877245 -754.851125172180 -0.000000030229 -754.851126368155 -0.000001195976 -754.851126407259 -0.000000039104 -754.851126407756 -0.000000000497 -754.851126408076 -0.000000000320 -754.851126408105 -0.000000000029 -754.851126408116 -0.000000000012 -754.851126408 11 7.425085226064e+02 -3.809392061676e+03 1.285097572278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839461 -18.799516 -18.799401 -14.211210 -10.011248 -10.001740 -9.984724 -9.980239 -9.950785 -9.949377 -9.948148 -9.947150 -9.946722 -9.946478 -9.943951 -9.943478 -1.108297 -1.021469 -0.952774 -0.830954 -0.821926 -0.772655 -0.749010 -0.722339 -0.718649 -0.697290 -0.647572 -0.601382 -0.595142 -0.577174 -0.549199 -0.529966 -0.495452 -0.472242 -0.468958 -0.463640 -0.456441 -0.436268 -0.432926 -0.431631 -0.417337 -0.416600 -0.400293 -0.391104 -0.381830 -0.361851 -0.355303 -0.352189 -0.334227 -0.325987 -0.290221 -0.272512 -0.270258 -0.266157 -0.263326 -0.257215 -0.250270 -0.238196 -0.225663 -0.138497 -0.081392 -0.072341 -0.070680 -0.062267 -0.047751 0.033028 0.034535 0.039229 0.046371 0.054213 0.062593 0.071564 0.083032 0.102973 0.121492 0.122704 0.126598 0.132010 0.134545 0.142684 0.151325 0.158016 0.179420 0.180883 0.187180 0.201364 0.205007 0.233252 0.236244 0.254869 0.262595 0.273068 0.280925 0.286910 0.298037 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5PZ 6PX 6PY 6PZ 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.21473 0.78534 1.02395 1.26750 1.36605 0.25322 0.45899 0.54671 0.01124 0.02009 0.02311 1.13226 0.85940 0.94029 0.90794 0.96555 1.18481 1.30010 0.15910 0.37294 0.46662 1.13276 0.85883 0.99087 0.93065 1.10499 1.13883 1.04202 0.31156 0.34565 0.35767 1.13276 0.85883 0.99079 0.93043 1.36167 0.90108 1.02334 0.45042 0.21712 0.34745 1.15966 0.83047 0.89425 0.64610 0.99754 0.95229 0.95946 0.16327 0.10475 0.27022 1.17450 0.81400 0.78115 0.32035 0.78250 0.91019 0.82546 -0.06682 -0.00850 0.12890 1.17444 0.81404 0.77314 0.32449 0.78750 0.85961 0.88748 -0.03320 0.03742 0.03007 1.17434 0.81410 0.74977 0.56391 0.90402 0.92098 0.80516 0.01247 0.18165 0.22141 1.17432 0.81412 0.74908 0.53270 0.93900 0.88895 0.80914 0.09772 0.08993 0.22138 1.17437 0.81404 0.76617 0.36033 0.79316 0.91505 0.87425 -0.08494 -0.13851 0.14529 1.17439 0.81407 0.75736 0.55413 0.95170 0.88835 0.77093 0.13025 0.09642 0.19273 1.17439 0.81404 0.75594 0.56696 0.90777 0.92612 0.77593 0.06960 0.15888 0.19600 1.17435 0.81411 0.75251 0.52601 0.91707 0.86678 0.84370 0.13531 0.11904 0.20067 1.17437 0.81409 0.75354 0.55156 0.88940 0.89404 0.83870 0.04511 0.20920 0.19588 1.17440 0.81409 0.75634 0.52405 0.88058 0.89028 0.84006 -0.06518 0.18404 0.15142 1.17440 0.81411 0.75740 0.51716 0.91686 0.85453 0.83967 0.08432 0.02328 0.16153 1.17452 0.81404 0.74745 0.67164 0.78756 0.86133 0.87651 0.02483 0.10824 0.17012 0.50934 0.22070 0.51065 0.21241 0.50603 0.20264 0.50584 0.20535 0.51095 0.21355 0.50958 0.22189 0.51113 0.23139 0.51120 0.23058 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 Br O O O N C C C C C C C C C C C C H H H H H H H H 0.029059 -0.289017 -0.213828 -0.213902 0.022004 0.338261 0.345013 -0.347816 -0.316353 0.380809 -0.330334 -0.345631 -0.349547 -0.365889 -0.150082 -0.143258 -0.236260 0.269958 0.276945 0.291335 0.288812 0.275499 0.268526 0.257479 0.258218 0.00000 1.79298304e+00 -5.82069432e-01 -9.12821394e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5573 -1.4795 -0.2320 4.7971 -143.9998 -104.0618 -104.4637 5.5682 4.8077 -3.3207 -26.4914 13.4467 13.0447 5.5682 4.8077 -3.3207 7.5045 -50.8976 -6.6105 -49.5249 -69.9805 5.9308 -56.1022 -13.4009 -8.1488 -14.4864 -10530.0498 -902.3743 -301.6260 -205.5384 126.1386 -287.8838 -23.0102 3.1236 -31.3697 -1699.3599 -1553.1401 -187.6469 -89.1992 24.6051 -117.4342 0 -754.8511264 3.971E-9 5.402E-5 -19.6956878,9.9972699,9.6984179,4.1398341,3.5744237,-2.4688955 C01 [X(C12H8Br1N1O3)] 1.792983 -0.5820694 -0.0912821 @ 0.000011178 -0.000005039 -0.000004603 0.000105867 -0.000005464 0.000012592 0.000040537 -0.000006181 -0.000003655 0.000023596 0.000005037 -0.000008486 -0.000179382 0.000056674 0.000013159 -0.000115240 0.000038830 -0.000021048 -0.000086348 -0.000024780 -0.000006903 0.000067412 0.000005290 0.000029369 0.000038066 -0.000028110 -0.000012718 0.000286538 -0.000114783 -0.000020296 -0.000123199 0.000050091 -0.000008880 -0.000100726 0.000058506 0.000021055 -0.000000242 -0.000022051 0.000022435 0.000030659 0.000031926 -0.000004263 0.000042835 0.000004177 -0.000014872 0.000011709 -0.000015913 0.000009667 -0.000065771 -0.000006320 -0.000000896 -0.000000692 -0.000005700 0.000008978 0.000004291 0.000001578 -0.000000495 0.000001343 -0.000003228 0.000008459 0.000007560 0.000000315 -0.000009311 0.000005292 -0.000003910 -0.000010310 -0.000002044 -0.000002161 0.000008597 -0.000003373 -0.000011828 -0.000007725 0.000000132 0.000003044 0.000000152 286.03729999999985 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000254262 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.03729999999985 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22689.inp" -scrdir="/scratch/" chk=000254262-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254262 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000288 0.000055 0.013841 0.004144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.731017e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.9348249837 187 435 187 59 59 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 25 25 25 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.173900 0.000000 11.736487 6.359674 0.000000 10.856355 6.397637 2.283242 0.000000 10.695066 5.667784 1.293329 1.293557 0.000000 7.080296 1.404527 5.007636 5.006776 4.267300 0.000000 4.755043 1.423285 7.435550 7.126796 6.591587 2.467008 0.000000 8.389664 2.381327 4.177971 4.804109 3.775459 1.417457 3.694408 0.000000 6.996621 2.489938 4.808532 4.179769 3.779087 1.418705 2.967665 2.469332 0.000000 9.383919 4.192382 2.375780 2.376361 1.475819 2.791483 5.139150 2.428310 2.433423 0.000000 9.460567 3.679171 2.775403 3.653405 2.493617 2.439070 4.888204 1.403216 2.844874 1.415091 0.000000 8.251365 3.749401 3.650640 2.774217 2.491336 2.436704 4.364703 2.836827 1.405994 1.413065 2.469306 0.000000 4.245565 2.480025 7.665698 7.143915 6.745462 3.078798 1.412927 4.306740 3.205519 5.378886 5.325435 4.481695 0.000000 4.245490 2.408799 8.560163 8.221087 7.715275 3.596050 1.409490 4.760598 4.059821 6.268380 5.995442 5.455925 2.460151 0.000000 2.922426 3.754783 8.970836 8.256661 7.986871 4.448267 2.437357 5.712106 4.406969 6.668181 6.713633 5.645321 1.412041 2.835639 0.000000 2.923367 3.709432 9.748702 9.207950 8.824138 4.822861 2.437384 6.063045 5.065754 7.407109 7.258450 6.449417 2.838692 1.412431 2.461278 0.000000 1.960353 4.214044 9.914659 9.207286 8.927128 5.147958 2.794698 6.443652 5.190631 7.562268 7.549024 6.512950 2.437346 2.435436 1.411591 1.410993 0.000000 8.658718 2.560295 4.859079 5.786577 4.672938 2.167757 3.948423 1.093272 3.447782 3.432903 2.183087 3.929623 4.687512 4.884743 6.069741 6.223857 6.708787 0.000000 6.138823 2.765557 5.778110 4.838565 4.660545 2.188203 2.699889 3.460020 1.093327 3.427819 3.938044 2.171633 2.768229 3.638156 3.729831 4.418248 4.438183 4.347120 0.000000 10.470889 4.563963 2.431293 3.976585 2.692238 3.442042 5.846218 2.184334 3.937284 2.171200 1.092820 3.448929 6.305749 6.925664 7.707343 8.223776 8.547524 2.546896 5.030454 0.000000 8.491121 4.663710 3.971870 2.427292 2.687804 3.439629 5.068704 3.929446 2.184272 2.168578 3.448791 1.093078 5.027929 6.092717 6.023346 6.940898 6.893822 5.022421 2.523832 4.333252 0.000000 5.098897 2.738837 7.013662 6.521218 6.120899 2.914015 2.184619 3.977759 2.955765 4.830722 4.828700 4.027944 1.094312 3.451366 2.176716 3.932782 3.431241 4.444521 2.739986 5.773335 4.575661 0.000000 5.109892 2.605055 8.629339 8.450309 7.867957 3.799197 2.168384 4.785615 4.418088 6.431499 6.038769 5.752110 3.443218 1.093478 3.928915 2.186551 3.435356 4.787406 4.146892 6.895300 6.449285 4.344199 0.000000 3.025613 4.648928 9.363503 8.534851 8.358065 5.174236 3.431079 6.388581 4.992207 7.131187 7.277518 6.088865 2.176194 3.929048 1.093451 3.451048 2.181584 6.794907 4.305642 8.257437 6.353775 2.507315 5.022305 0.000000 3.027714 4.583852 10.647911 10.107105 9.731120 5.735763 3.430781 6.936320 5.993653 8.319023 8.148751 7.363837 3.931980 2.177754 3.451150 1.093301 2.181102 7.037511 5.330969 9.094899 7.832317 5.026031 2.524964 4.353280 0.000000 C12H8BrNO3 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2684961 0.1028179 0.0974669 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= 6903 NPrTT= 35611 LenC2= 6087 LenP2D= 20399. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.52D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -754.498737739440 -754.623175630483 -0.124437891043 -754.810597856885 -0.187422226402 -754.834884321141 -0.024286464256 -754.848406723613 -0.013522402472 -754.847519858454 0.000886865158 -754.849905129255 -0.002385270801 -754.851095355763 -0.001190226508 -754.851108218968 -0.000012863205 -754.851110591369 -0.000002372401 -754.851110658146 -0.000000066777 -754.851110688085 -0.000000029939 -754.851110689342 -0.000000001257 -754.851110689569 -0.000000000227 -754.851110689631 -0.000000000062 -754.851110689615 0.000000000016 -754.851110690 16 7.425085590338e+02 -3.809392221725e+03 1.285097727017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 402653184 MDV= 248025299 LenX= 248025299 LenY= 247989889 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831817. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 9.68D-15 1.28D-09 XBig12= 8.66D+02 1.91D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.68D-15 1.28D-09 XBig12= 3.38D+02 3.40D+00. 75 vectors produced by pass 2 Test12= 9.68D-15 1.28D-09 XBig12= 1.66D+00 2.78D-01. 75 vectors produced by pass 3 Test12= 9.68D-15 1.28D-09 XBig12= 2.66D-03 5.63D-03. 68 vectors produced by pass 4 Test12= 9.68D-15 1.28D-09 XBig12= 6.00D-07 8.81D-05. 18 vectors produced by pass 5 Test12= 9.68D-15 1.28D-09 XBig12= 6.19D-11 9.95D-07. 3 vectors produced by pass 6 Test12= 9.68D-15 1.28D-09 XBig12= 1.42D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.131 -0.453 142.084 -13.699 -2.317 87.355 552.308 -7.060 350.265 -44.003 10.100 165.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.900S 2018-02-14T12:06:21.000+01:00 -18.83946 -18.79951 -18.79940 -14.21121 -10.01125 -10.00174 -9.98472 -9.98024 -9.95078 -9.94938 -9.94814 -9.94715 -9.94672 -9.94648 -9.94395 -9.94348 -1.10830 -1.02147 -0.95277 -0.83095 -0.82193 -0.77265 -0.74901 -0.72234 -0.71865 -0.69729 -0.64757 -0.60138 -0.59514 -0.57717 -0.54920 -0.52997 -0.49545 -0.47224 -0.46896 -0.46364 -0.45644 -0.43627 -0.43293 -0.43163 -0.41734 -0.41660 -0.40029 -0.39110 -0.38183 -0.36185 -0.35530 -0.35219 -0.33423 -0.32599 -0.29022 -0.27251 -0.27026 -0.26615 -0.26332 -0.25721 -0.25027 -0.23819 -0.22566 -0.13850 -0.08139 -0.07233 -0.07068 -0.06226 -0.04775 0.03304 0.03454 0.03929 0.04639 0.05422 0.06260 0.07156 0.08303 0.10297 0.12149 0.12270 0.12660 0.13201 0.13454 0.14268 0.15132 0.15801 0.17942 0.18087 0.18721 0.20135 0.20501 0.23324 0.23622 0.25486 0.26260 0.27307 0.28096 0.28691 0.29804 0.30417 0.31029 0.31260 0.31894 0.32273 0.32824 0.33892 0.34447 0.34723 0.35542 0.35747 0.36823 0.37317 0.37372 0.37931 0.38424 0.39215 0.39613 0.39986 0.40703 0.42027 0.42862 0.43317 0.44187 0.45146 0.45919 0.48441 0.49908 0.51555 0.52509 0.53335 0.55195 0.57188 0.57932 0.58417 0.59440 0.60831 0.61439 0.62458 0.64285 0.67161 0.67461 0.68706 0.71439 0.72238 0.73020 0.75734 0.81801 0.83661 0.85838 0.87662 0.88658 0.88795 0.88951 0.92207 0.93011 0.93401 0.94954 0.99871 1.01015 1.02997 1.04640 1.11760 1.14527 1.16581 1.19439 1.22568 1.28870 1.34337 1.37401 1.41681 1.43502 1.53899 1.74250 1.77727 7.41463 22.22229 22.26251 22.46641 22.48863 22.53472 22.53721 22.58300 22.58575 22.64119 22.67674 22.73191 22.73360 31.34451 41.44772 41.54085 41.55490 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 Br O O O N C C C C C C C C C C C C H H H H H H H H 0.029083 -0.289019 -0.213823 -0.213892 0.021990 0.338343 0.344943 -0.347887 -0.316363 0.380853 -0.330312 -0.345763 -0.349519 -0.365845 -0.150007 -0.143228 -0.236351 0.269972 0.276945 0.291330 0.288870 0.275503 0.268504 0.257455 0.258219 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 O O O N C C C C C C C C C C C C 0.029083 -0.289019 -0.213823 -0.213892 0.021990 0.338343 0.344943 -0.077915 -0.039418 0.380853 -0.038982 -0.056893 -0.074015 -0.097342 0.107447 0.114991 -0.236351 0.00000 1.71737226e+00 7.81955128e-01 3.29665994e-02 3.14130550e+02 -4.52880842e-01 1.42083981e+02 -1.36985457e+01 -2.31704460e+00 8.73545432e+01 -10.0612 -2.8597 0.0004 0.0006 0.0007 2.1770 19.8934 31.9894 46.3969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8099 31.9745 46.3891 76.4059 103.3697 116.7804 176.7143 199.6082 244.5479 288.0204 301.9009 329.7528 377.8645 410.9815 418.6120 434.4203 486.9768 492.9694 507.9760 599.3225 613.2419 633.5231 640.5330 664.4130 701.0638 726.5210 742.1440 790.0779 817.1513 831.5533 836.0892 853.8485 860.1646 948.7079 962.7910 983.5627 990.9817 992.8257 996.2449 1055.6794 1095.1773 1103.5730 1108.6092 1152.5118 1165.8000 1183.3831 1221.6160 1230.6567 1283.9818 1288.9387 1354.8697 1364.0334 1392.4238 1404.9032 1430.9097 1461.1923 1472.7809 1581.4536 1588.6807 1593.5349 1612.2161 3155.8132 3164.4740 3166.1274 3170.7281 3176.4423 3183.4273 3185.9601 3190.8722 6.0023 9.6121 6.1706 6.1070 8.7972 7.6115 12.5236 8.6108 8.0221 6.3307 6.7703 9.2123 6.1571 2.9496 3.0440 6.1552 3.3812 3.4766 6.6165 5.8769 7.4629 8.0731 6.8975 4.7950 4.0677 5.5050 6.0067 7.7803 1.2757 1.5216 1.2864 4.7488 1.7220 1.3302 1.3585 1.3188 1.3513 4.6192 2.8979 2.5133 3.2152 1.3213 1.2460 2.1087 1.3729 1.4870 4.9942 5.3306 1.2544 1.2672 7.2427 7.2883 3.7602 8.3665 4.3399 2.3176 2.4667 7.0305 7.2537 7.6368 6.8447 1.0892 1.0890 1.0891 1.0894 1.0969 1.0979 1.0962 1.0973 0.0014 0.0058 0.0078 0.0210 0.0554 0.0612 0.2304 0.2021 0.2827 0.3094 0.3636 0.5902 0.5180 0.2935 0.3143 0.6844 0.4724 0.4978 1.0059 1.2437 1.6536 1.9090 1.6673 1.2471 1.1779 1.7120 1.9492 2.8614 0.5019 0.6199 0.5298 2.0398 0.7507 0.7054 0.7420 0.7517 0.7818 2.6826 1.6946 1.6503 2.2721 0.9481 0.9022 1.6503 1.0993 1.2269 4.3912 4.7567 1.2184 1.2404 7.8333 7.9896 4.2954 9.7295 5.2354 2.9154 3.1525 10.3597 10.7866 11.4258 10.4822 6.3911 6.4253 6.4321 6.4529 6.5210 6.5554 6.5555 6.5826 0.7577 0.6345 0.3907 0.1067 2.8689 0.2355 2.3642 2.9777 1.1520 1.0910 1.6187 5.6016 3.6273 0.2803 1.3067 4.2544 14.9792 36.4832 1.2303 3.4258 9.7886 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