Gaussian 09 GINC-KIMIK2024 CBGUSER 000255478 EM64L-G09RevD.01 13-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 251.99789999999985 0 1 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12895.inp" -scrdir="/scratch/" chk=000255478.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 000255478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 12 13 13 13 10 20 12 14 21 14 8 9 12 8 10 14 15 11 16 11 17 13 18 19 1.9434 1.3544 0.9971 1.207 1.3853 0.9948 1.2066 1.4033 1.4072 1.4921 1.4033 1.4149 1.4719 1.1031 1.3884 1.0929 1.411 1.0868 1.5173 1.1068 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 8 8 9 8 8 10 6 6 7 6 6 11 2 2 7 9 9 10 3 3 6 1 1 1 12 12 18 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 20 21 9 12 12 10 14 14 7 15 15 11 16 16 7 11 11 10 17 17 6 13 13 12 18 19 18 19 19 5 7 7 112.9673 112.0901 119.5458 117.1735 123.2714 118.0707 120.6522 121.274 121.1378 119.583 119.2792 120.7566 120.3223 118.92 116.7078 121.9441 121.3452 119.1361 120.5622 120.3015 121.4935 123.01 115.4941 112.7733 106.9405 106.94 111.0916 110.6708 108.1955 118.9706 109.9224 131.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 9 9 12 12 8 8 12 12 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 16 16 2 2 7 7 3 3 3 6 6 6 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 14 14 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 11 5 7 7 15 7 15 11 16 11 16 3 13 3 13 6 15 6 15 2 11 2 11 4 5 4 5 10 17 10 17 9 17 9 17 1 18 19 1 18 19 179.3086 -1.2977 -0.4047 179.0575 0.768 -179.1442 179.6936 -0.2187 -0.7799 178.8257 -179.6367 -0.0311 -17.4656 161.9934 161.4165 -19.1245 -0.0533 179.8592 -179.4156 0.4969 178.7299 -0.6678 -1.912 178.6904 -16.594 162.7816 164.0643 -16.5601 0.0755 179.9353 -179.5355 0.3243 -178.7056 1.4342 0.6603 -179.1998 8.8175 128.8589 -110.9272 -170.6324 -50.591 69.6229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4417 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.73D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00206 0.00490 0.01656 0.01713 0.01883 0.01911 0.02008 0.02042 0.02070 0.02084 0.02087 0.02166 0.02292 0.03573 0.05956 0.06748 0.07277 0.14012 0.15297 0.15844 0.16000 0.16013 0.16036 0.16111 0.17441 0.21867 0.22707 0.23582 0.23759 0.24169 0.24739 0.25099 0.25447 0.25834 0.26154 0.30016 0.30924 0.32517 0.32761 0.33071 0.33469 0.34517 0.35188 0.36700 0.40493 0.41355 0.44444 0.44622 0.45275 0.46930 0.47852 0.48653 0.49290 0.52661 0.86565 1.01603 RFO step: Lambda=-4.10693865D-09. 1 2 0.00046898 0.00000027 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.77541 2.61978 1.87442 2.37751 2.66599 1.87909 2.36328 2.67711 2.68845 2.83800 2.67148 2.70603 2.81852 2.06581 2.65019 2.06883 2.68488 2.07391 2.90676 2.08433 2.08437 1.93789 1.89012 2.06691 2.06011 2.15616 2.06381 2.09362 2.12576 2.13464 2.06944 2.07911 2.10246 2.11273 2.06800 2.07931 2.11209 2.09178 2.10678 2.09333 2.08307 2.11992 2.13854 2.02473 1.97992 1.85087 1.85069 1.93504 1.93514 1.90798 2.11335 1.93573 2.23411 3.14153 -0.00013 0.00020 -3.14122 0.00010 3.14155 -3.14139 0.00006 0.00017 -3.14145 -3.14153 0.00003 -0.00157 3.13994 3.14012 -0.00154 -0.00033 3.14141 3.14100 -0.00045 -3.14136 0.00030 0.00050 -3.14103 0.00069 -3.14070 -3.14117 0.00062 -0.00020 3.14146 3.14143 -0.00010 -3.14157 -0.00004 -0.00004 3.14149 0.00173 2.08204 -2.07842 -3.13979 -1.05948 1.06325 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00009 -0.00002 -0.00013 -0.00019 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00010 0.00004 0.00011 0.00008 0.00008 0.00017 0.00017 -0.00018 -0.00006 -0.00026 -0.00015 -0.00128 -0.00135 -0.00119 -0.00126 0.00004 0.00006 0.00001 0.00004 0.00012 0.00010 0.00001 -0.00002 0.00026 0.00028 0.00028 0.00019 0.00022 0.00022 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00004 0.00000 0.00003 0.00005 0.00000 -0.00007 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00007 0.00003 0.00000 0.00003 0.00008 -0.00006 0.00000 -0.00002 -0.00008 0.00007 0.00000 0.00013 0.00015 0.00005 0.00006 0.00000 -0.00005 0.00003 -0.00002 0.00008 -0.00003 0.00004 -0.00007 0.00004 0.00001 0.00007 0.00004 -0.00002 -0.00005 0.00005 0.00002 -0.00007 -0.00004 0.00004 0.00007 0.00010 0.00013 0.00009 0.00008 0.00012 0.00008 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00007 -0.00004 -0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00003 0.00005 0.00004 -0.00012 0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00006 -0.00009 -0.00019 -0.00002 0.00004 -0.00009 -0.00003 -0.00004 -0.00008 0.00004 0.00000 0.00017 0.00025 0.00009 0.00017 0.00008 0.00002 0.00020 0.00015 -0.00010 -0.00010 -0.00022 -0.00022 -0.00124 -0.00134 -0.00111 -0.00121 0.00002 0.00001 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00035 0.00042 0.00037 0.00027 0.00034 0.00030 3.77539 2.61976 1.87443 2.37750 2.66596 1.87908 2.36328 2.67711 2.68843 2.83803 2.67148 2.70604 2.81856 2.06581 2.65019 2.06884 2.68490 2.07392 2.90676 2.08432 2.08438 1.93786 1.89015 2.06691 2.06010 2.15618 2.06380 2.09367 2.12572 2.13466 2.06942 2.07911 2.10243 2.11276 2.06799 2.07939 2.11205 2.09175 2.10682 2.09332 2.08304 2.11996 2.13854 2.02469 1.97992 1.85090 1.85075 1.93508 1.93501 1.90799 2.11334 1.93576 2.23408 3.14158 -0.00008 0.00010 -3.14141 0.00008 3.14159 -3.14148 0.00002 0.00013 -3.14153 -3.14149 0.00003 -0.00140 3.14019 3.14022 -0.00138 -0.00025 3.14143 3.14120 -0.00030 -3.14146 0.00020 0.00028 -3.14125 -0.00054 3.14114 3.14091 -0.00059 -0.00018 3.14147 3.14148 -0.00005 -3.14152 0.00001 0.00001 3.14154 0.00208 2.08246 -2.07805 -3.13951 -1.05914 1.06354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003405 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.059075e-09 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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 12 13 13 13 10 20 12 14 21 14 8 9 12 8 10 14 15 11 16 11 17 13 18 19 1.9979 1.3863 0.9919 1.2581 1.4108 0.9944 1.2506 1.4167 1.4227 1.5018 1.4137 1.432 1.4915 1.0932 1.4024 1.0948 1.4208 1.0975 1.5382 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 8 8 9 8 8 10 6 6 7 6 6 11 2 2 7 9 9 10 3 3 6 1 1 1 12 12 18 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 20 21 9 12 12 10 14 14 7 15 15 11 16 16 7 11 11 10 17 17 6 13 13 12 18 19 18 19 19 5 7 7 111.033 108.2958 118.4252 118.0358 123.539 118.2473 119.9555 121.7972 122.3057 118.57 119.1243 120.462 121.0504 118.4877 119.136 121.0137 119.8503 120.7095 119.9392 119.3513 121.4625 122.5293 116.0083 113.4412 106.047 106.0369 110.8695 110.8751 109.3191 121.0858 110.9091 128.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 9 9 12 12 8 8 12 12 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 16 16 2 2 7 7 3 3 3 6 6 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 10 10 14 14 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 13 7 11 5 7 7 15 7 15 11 16 11 16 3 13 3 13 6 15 6 15 2 11 2 11 4 5 4 5 10 17 10 17 9 17 9 17 1 18 19 1 18 179.9961 -0.0076 0.0112 -179.9785 0.0057 179.9974 -179.9885 0.0032 0.0097 -179.9921 -179.9964 0.0018 -0.0902 179.9054 179.9159 -0.0885 -0.019 179.9893 179.9661 -0.0255 -179.9866 0.0171 0.0285 -179.9678 0.0397 180.0509 180.0243 0.0355 -0.0114 179.9925 179.9904 -0.0057 -179.9985 -0.0024 -0.0023 179.9938 0.0991 119.2921 -119.085 -179.8964 -60.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.99789999999985 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.350916 0.000000 3.036250 6.310389 0.000000 7.573163 4.120057 4.787176 0.000000 8.956577 2.739586 6.280925 2.234706 0.000000 4.273852 4.148574 2.359044 4.080786 4.862235 0.000000 6.625196 2.357675 4.190273 2.339855 2.440754 2.444423 0.000000 5.317659 3.632613 2.793519 2.685538 3.642035 1.403319 1.403307 0.000000 4.887192 3.665843 3.621945 4.944355 5.166636 1.407228 2.823038 2.428416 0.000000 7.008653 1.354377 4.993230 3.655283 3.029666 2.795135 1.414855 2.416539 2.413762 0.000000 6.263690 2.418169 4.775883 4.789390 4.429469 2.430270 2.463693 2.809428 1.388390 1.411015 0.000000 2.891674 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0.05374 -0.09177 -0.20799 -0.63325 -0.09992 -0.24876 0.15187 0.53201 0.06294 -0.04418 0.43140 -0.00865 -0.00400 -0.00136 -0.00434 -0.00235 0.00129 -0.00440 -0.00942 -0.00488 -0.00160 -0.02537 -0.00508 0.00159 0.01483 -0.00009 0.00044 -0.00004 -0.00002 -0.00148 0.00037 0.00034 0.00023 0.00017 0.00127 0.00029 0.00087 0.00005 0.01079 0.00036 0.00087 -0.00468 -0.00706 -0.00038 -0.01256 0.00349 0.00637 0.04391 0.00079 0.05932 0.00276 0.07306 -0.02048 0.02402 0.04930 0.00761 -0.00428 0.00111 0.03128 -0.04186 -0.00759 -0.02341 0.00588 -0.02750 0.03945 -0.07296 -0.02997 -0.01976 -0.00112 0.02409 0.00062 -0.00114 0.00553 0.01832 -0.00273 0.01770 0.00065 0.00739 0.01306 -0.03320 -0.14642 -0.25712 1.28642 -0.07944 0.15053 0.36086 -0.12753 -0.08919 -0.09701 -0.14419 -0.34193 -0.31252 -0.24108 0.66295 0.33916 0.27098 -0.25246 0.30639 -0.05870 -0.21980 0.40231 0.03904 0.24024 0.06137 0.36411 -0.16839 0.06212 0.12239 0.04091 0.21324 0.22379 0.19970 0.06888 -0.09683 0.23399 0.20341 -0.16661 -0.31720 -0.24907 0.10296 0.27468 0.29426 -0.02957 -0.14200 0.13269 -0.29899 0.11564 0.08562 0.00175 -0.01164 -0.02471 -0.00555 -0.02905 -0.00500 -0.24201 0.07745 -0.03797 0.05169 0.20349 -0.47082 0.49136 0.56559 -0.49905 1.07528 -0.90849 -0.34304 -0.55062 0.33188 -0.31277 -0.58924 -0.69102 -0.19164 -0.54649 0.08530 -0.48997 -0.56309 -0.25408 -0.48225 -0.17530 -0.03965 -0.16856 0.11473 -0.18746 -0.02213 0.06877 -0.30926 -0.07292 -0.02603 0.04068 0.04370 0.05610 -0.02587 0.03277 0.03904 -0.00294 -0.01411 -0.01029 0.00139 0.00188 -0.00178 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21303 0.77487 1.01857 1.26621 1.37062 0.25027 0.43983 0.54822 0.02263 0.02270 0.02313 1.13228 0.85942 0.95165 0.88762 1.11406 1.06655 1.28893 0.31759 0.25039 0.49918 1.13247 0.85917 0.97680 0.84977 1.34837 1.08533 0.96526 0.41595 0.19172 0.32059 1.13230 0.85947 0.94735 0.88233 1.19612 1.01248 1.25938 0.41680 0.23228 0.51119 1.13246 0.85919 0.97539 0.83571 1.08022 1.30361 1.02371 0.18905 0.43121 0.35555 1.17428 0.81389 0.75060 0.43761 0.90741 0.91697 0.81501 -0.06964 -0.31726 0.23757 1.17423 0.81390 0.74958 0.43550 0.91942 0.89689 0.83843 -0.09803 -0.11142 0.24798 1.17440 0.81383 0.75523 0.61238 0.91387 0.98489 0.70398 0.08459 0.19963 0.18195 1.17438 0.81396 0.75594 0.54932 0.94238 0.93650 0.73982 0.10748 0.06287 0.22998 1.17443 0.81381 0.78050 0.32037 0.80779 0.95068 0.78431 0.03512 -0.02595 0.17768 1.17427 0.81410 0.74464 0.52560 0.91414 0.93014 0.81581 0.07062 0.16205 0.26900 1.17452 0.81377 0.79271 0.27454 0.93213 0.86938 0.70979 0.01947 0.07517 0.13712 1.17433 0.81407 0.71739 0.89576 0.78390 0.90700 0.95887 0.11626 0.20083 0.27642 1.17452 0.81384 0.80446 0.19354 0.90926 0.82851 0.75417 0.12710 0.12363 0.15829 0.49991 0.18147 0.51808 0.24155 0.51603 0.24668 0.50384 0.19875 0.50386 0.20605 0.47702 0.15402 0.46987 0.14372 -1.2337 -5.3624 0.8226 5.5636 -109.5700 -72.1062 -90.7146 -7.6540 -0.7276 1.8882 -18.7731 18.6907 0.0824 -7.6540 -0.7276 1.8882 -163.4170 -32.2053 -8.0682 -110.7171 -27.8567 6.6462 -53.5006 -0.2051 2.9009 2.4685 -5295.8713 -735.7176 -130.8854 -72.6328 -45.7660 -79.6937 8.4735 -14.5603 -6.4356 -790.2024 -820.2788 -189.5268 28.7893 -15.6412 -28.7569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.538366 0.000000 3.106982 6.443179 0.000000 7.764053 4.283359 4.725238 0.000000 9.165912 2.751499 6.389364 2.318664 0.000000 4.367904 4.235546 2.410530 4.116494 4.935088 0.000000 6.786010 2.430131 4.243511 2.390975 2.466889 2.479130 0.000000 5.465814 3.706668 2.829893 2.702476 3.700103 1.416664 1.413684 0.000000 4.959345 3.722972 3.711195 5.004782 5.216773 1.422664 2.849948 2.439191 0.000000 7.163990 1.386328 5.088623 3.739742 3.024931 2.849240 1.431967 2.442375 2.453674 0.000000 6.361204 2.443407 4.862777 4.854683 4.439796 2.452292 2.468692 2.808237 1.402422 1.420780 0.000000 2.966895 5.735717 1.258122 4.946237 6.201324 1.501806 3.825687 2.502470 2.576882 4.349715 3.851797 0.000000 1.997860 6.605417 2.455639 6.443590 7.508054 2.578252 5.057280 3.874246 2.968851 5.249776 4.371198 1.538190 0.000000 7.966960 2.893393 5.144492 1.410782 1.250596 3.833881 1.491494 2.515695 4.341221 2.554568 3.847785 5.012999 6.376416 0.000000 5.467258 4.591872 2.475524 2.299915 3.962034 2.164077 2.167457 1.093181 3.425842 3.434384 3.901373 2.670474 4.194121 2.711545 0.000000 4.574204 4.592841 4.083214 6.071765 6.292266 2.197546 3.944459 3.442892 1.094780 3.433981 2.151733 2.834527 2.615440 5.435846 4.345114 0.000000 6.995590 2.683024 5.836644 5.847255 5.130136 3.446297 3.459827 3.905696 2.169677 2.179822 1.097465 4.742962 5.002907 4.730971 4.998838 2.472348 0.000000 2.535008 6.565065 3.171264 6.810487 7.689668 2.868605 5.248232 4.201145 2.931768 5.264269 4.264750 2.188923 1.102980 6.618289 4.649111 2.398459 4.766511 0.000000 2.534875 6.567864 3.170255 6.812981 7.693005 2.870295 5.250873 4.203260 2.933695 5.266937 4.267085 2.189009 1.102999 6.621211 4.650910 2.399657 4.768676 1.799482 0.000000 8.833203 0.991899 7.018497 5.260682 3.705693 4.687875 3.269378 4.414579 3.887195 1.973026 2.491526 6.177880 6.852383 3.879815 5.382980 4.576336 2.298571 6.720042 6.722705 0.000000 8.697209 4.808380 5.625580 0.994369 2.372044 5.109691 3.247985 3.694517 5.962098 4.495214 5.710919 5.919847 7.426694 1.964648 3.256496 7.038434 6.654672 7.794562 7.797310 5.800272 0.000000 1.3437517 0.1817564 0.1602668 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4407 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.91D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -660.349372126670 -660.278109333661 0.071262793009 -660.536227807912 -0.258118474251 -660.547285169935 -0.011057362024 -660.623020882989 -0.075735713054 -660.627625731330 -0.004604848341 -660.628569576070 -0.000943844740 -660.628650859768 -0.000081283697 -660.628665264206 -0.000014404438 -660.628666796652 -0.000001532447 -660.628666873612 -0.000000076959 -660.628666886874 -0.000000013262 -660.628666887291 -0.000000000417 -660.628666887374 -0.000000000082 -660.628666887374 -0.000000000001 -660.628666887387 -0.000000000013 -660.628666887 16 6.495802790662e+02 -3.168569207137e+03 1.044683744770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.85370537e-01 -2.10973339e+00 3.23625514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017368003 0.007877977 0.000859759 -0.025791381 -0.019141438 0.002363646 0.009616001 0.074647179 -0.019887028 0.017638522 0.024959862 0.007801063 -0.067304977 -0.022976073 -0.013712171 0.004488899 0.003533012 -0.001240656 0.006698711 -0.001905856 -0.000756945 -0.001909034 0.012666471 -0.000242313 0.010384799 -0.006529942 0.001090762 0.007046830 0.000004784 -0.001975355 -0.002928000 0.000916722 -0.000177530 -0.011864970 -0.061199864 0.015700250 -0.002342315 -0.018090797 0.004012558 0.041103459 0.017438462 0.008956229 -0.000338526 -0.007033121 0.000157209 0.000746077 -0.001431613 0.000084083 -0.001750602 -0.006493990 0.000061674 -0.000570082 0.001039426 -0.002541722 -0.000394813 0.001215496 0.000898687 0.000814457 0.005872884 0.000203353 -0.000711057 -0.005369580 -0.001655554 0.074647179 0.018211771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.641628284824 -660.641641215774 -0.000012930950 -660.641641294181 -0.000000078407 -660.641641287402 0.000000006779 -660.641641332154 -0.000000044751 -660.641641335333 -0.000000003180 -660.641641335380 -0.000000000047 -660.641641335385 -0.000000000005 -660.641641335386 -0.000000000001 -660.641641335 9 6.488110748835e+02 -3.143784673764e+03 1.032734930212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830079 -18.812614 -18.773299 -18.770656 -10.047185 -10.016945 -10.013629 -9.970294 -9.956221 -9.955206 -9.948307 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0.792114 0.806763 0.844009 0.854778 0.860634 0.910867 0.917866 0.939723 0.989545 1.026493 1.045720 1.054266 1.085857 1.106619 1.126370 1.138003 1.179416 1.267737 1.328702 1.426774 1.584320 1.659773 1.698719 1.721764 6.869538 22.233671 22.459921 22.495866 22.547509 22.555234 22.595320 22.659399 22.688461 22.750068 41.453238 41.486252 41.528412 41.540366 29.116051 29.116259 29.116731 29.116797 15.956893 15.956233 15.955896 15.956336 15.953394 15.954436 15.953959 15.953389 15.952993 2.493671 2.590843 2.625900 2.857454 1.575336 0.946638 1.570719 1.678397 1.332135 1.755460 1.570688 1.701892 1.717006 1.615045 1.589207 1.521016 1.541167 0.977922 1.497608 1.327762 2.100012 1.671923 2.041795 1.588353 1.265084 1.498810 2.069581 2.066503 1.985620 1.710758 2.388705 1.306968 0.811360 0.777556 1.689565 2.507965 2.379746 1.902620 1.756609 1.354109 1.850773 2.049396 1.510103 0.931102 1.309166 0.267990 0.253661 1.447949 2.008637 0.927258 1.543184 1.696093 2.581762 1.808020 1.610028 1.310627 1.624645 1.607951 1.423448 1.581190 1.611805 1.255004 2.071240 1.632527 1.172056 1.332029 1.376173 1.220654 2.483501 1.706791 1.719538 2.241717 2.141521 1.435471 1.474400 1.886848 2.146158 1.452175 1.556674 2.139462 1.861664 2.080440 1.799440 1.155128 1.193762 1.391422 3.249405 2.700206 1.560661 2.068186 2.523154 3.059099 2.336534 2.945358 2.402428 2.659382 2.216080 2.498418 2.628828 2.453476 2.373971 2.650562 2.323039 2.576154 2.597273 2.872626 2.964189 2.826463 2.713911 2.938261 2.891080 2.892786 2.939562 2.962796 3.094644 2.567773 2.962256 2.904708 2.661404 2.992889 2.925354 2.707504 2.801140 2.928905 4.837118 5.154264 5.055446 5.192748 3.200163 57.407980 57.411687 57.405139 57.399525 57.398665 57.396026 57.389536 57.397816 57.383102 105.853169 105.846450 105.844247 105.841375 6.488110748835D+02 PT1802.400S 2018-02-13T08:25:29.000+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 Br O O O O C C C C C C C C C H H H H H H H 0.049930 -0.367681 -0.145440 -0.449694 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83008 -18.81261 -18.77330 -18.77066 -10.04718 -10.01694 -10.01363 -9.97029 -9.95622 -9.95521 -9.94831 -9.94644 -9.94160 -1.02117 -1.01312 -0.97128 -0.93918 -0.81916 -0.76533 -0.73774 -0.72153 -0.66651 -0.62922 -0.60373 -0.57360 -0.53212 -0.51685 -0.47412 -0.46036 -0.44890 -0.44027 -0.42302 -0.41540 -0.41320 -0.39254 -0.38555 -0.38234 -0.35701 -0.35559 -0.35181 -0.33922 -0.33361 -0.31751 -0.27936 -0.26749 -0.24761 -0.24608 -0.23669 -0.23502 -0.22370 -0.11404 -0.10295 -0.06080 -0.04429 0.00068 0.00367 0.03253 0.03671 0.04694 0.05433 0.06849 0.09151 0.10743 0.11044 0.12662 0.13927 0.14087 0.16200 0.16226 0.17243 0.17413 0.22033 0.22622 0.23412 0.23414 0.24423 0.26431 0.26514 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-0.04068 -0.00012 0.05722 -0.00377 0.07136 -0.02908 0.02001 0.05440 0.00006 -0.00753 0.00013 0.03992 -0.05036 -0.00305 0.00008 -0.01280 0.00023 -0.05131 -0.06862 -0.01391 0.00002 0.00001 -0.00004 -0.00001 0.00030 0.00005 0.02409 0.00011 0.00003 0.00006 -0.00306 -0.00004 -0.00016 -0.01294 -0.64398 1.09083 -0.00032 0.10082 0.42210 -0.00001 -0.11892 0.03181 -0.28490 -0.65422 -0.29588 -0.19898 0.02173 0.24786 -0.39092 -0.52164 0.35969 0.04899 0.00716 0.25885 0.21652 -0.00016 -0.00128 0.49824 -0.00040 0.10003 0.14503 -0.01105 0.38640 -0.18995 0.00046 -0.00024 -0.11639 0.01427 0.00517 -0.21974 0.43423 0.21327 0.21982 -0.51865 -0.00042 -0.17871 -0.00118 0.25696 -0.19550 -0.00057 0.07743 0.02333 -0.02893 -0.03403 0.03852 -0.08938 -0.00061 0.20061 -0.19397 0.00002 -0.06231 -0.40668 -0.00347 0.55635 0.27374 -0.01351 -1.10508 0.96644 0.39644 0.77704 0.44142 0.00682 -0.66405 -0.57365 -0.00927 -0.72221 -0.00221 0.65641 -0.41777 0.08410 0.48527 0.00657 -0.02834 0.20414 0.17703 -0.15277 -0.01863 0.09614 -0.31658 -0.07403 -0.02475 0.05373 0.04548 0.04889 -0.02412 -0.03493 -0.03312 0.00630 -0.01176 -0.01274 0.00053 0.00132 -0.00231 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.46366 0.55881 0.02224 0.02332 0.02389 1.13234 0.85936 0.95578 0.89630 1.10470 1.05370 1.28977 0.33324 0.23502 0.50434 1.13257 0.85909 0.98070 0.87009 1.34885 1.06195 0.94674 0.43208 0.20225 0.34393 1.13236 0.85939 0.95237 0.89412 1.17477 0.99864 1.27098 0.40349 0.23659 0.52200 1.13256 0.85911 0.97988 0.85590 1.05815 1.30217 1.00737 0.20670 0.43947 0.36932 1.17433 0.81391 0.74916 0.46242 0.89948 0.90968 0.80917 -0.07917 -0.31171 0.24289 1.17428 0.81393 0.74777 0.46534 0.91208 0.88664 0.83072 -0.10817 -0.11478 0.25247 1.17441 0.81383 0.75595 0.61929 0.90949 0.99026 0.69583 0.07548 0.19738 0.18389 1.17441 0.81397 0.75587 0.56694 0.93736 0.93159 0.73311 0.10341 0.06478 0.23207 1.17449 0.81384 0.77803 0.35405 0.80043 0.93792 0.77633 0.03759 -0.04012 0.18164 1.17431 0.81411 0.74484 0.53706 0.90754 0.92454 0.80947 0.06304 0.15316 0.27109 1.17461 0.81381 0.79100 0.32272 0.91804 0.86694 0.67958 0.01178 0.05567 0.16667 1.17438 0.81408 0.71802 0.89775 0.75884 0.89796 0.96324 0.12297 0.21143 0.25656 1.17462 0.81386 0.80329 0.24088 0.89379 0.81529 0.73462 0.11601 0.11839 0.17491 0.50290 0.16776 0.51674 0.23973 0.51195 0.25893 0.50496 0.20367 0.50493 0.20364 0.48182 0.15283 0.47153 0.13966 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O C C C C C C C C C H H H H H H H 0.033998 -0.364551 -0.178252 -0.444692 -0.210623 0.329855 0.139725 -0.415830 -0.313502 0.185803 -0.399164 0.199172 -0.815234 0.114336 0.329345 0.243533 0.229121 0.291369 0.291430 0.365351 0.388812 0.00000 -4.73850494e-01 -2.18240223e+00 -8.83061755e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2044 -5.5471 -0.0224 5.6764 -111.7926 -72.9729 -90.4653 -9.2031 0.1514 0.0328 -20.0490 18.7707 1.2783 -9.2031 0.1514 0.0328 -164.4322 -36.2354 -8.4389 -114.9339 -24.8654 -3.7884 -52.9370 0.9222 -1.6479 -0.4337 -5552.3481 -771.0533 -105.1452 -80.5990 28.3212 -76.1768 -1.7324 21.8297 -2.2759 -834.8652 -850.2406 -190.7200 -0.2582 2.8789 -22.7811 0 -660.6416413 4.869E-9 7.022E-6 -14.9059501,13.9555392,0.950411,-6.8422885,0.1125883,0.0244101 C01 [X(C9H7Br1O4)] -0.4738505 -2.1824022 -0.0088306 @ -0.000003974 0.000003492 0.000002014 0.000006602 -0.000002988 -0.000002669 0.000000873 -0.000007590 -0.000000247 -0.000011883 -0.000003073 -0.000001473 -0.000003414 -0.000003870 -0.000003177 -0.000006527 -0.000012121 0.000003317 0.000014515 0.000005459 -0.000001847 0.000004738 -0.000006661 -0.000002124 0.000005483 -0.000000745 0.000002716 -0.000029122 0.000000997 0.000005787 0.000012227 0.000010551 -0.000001356 0.000001041 0.000024228 -0.000003957 0.000013334 -0.000003798 0.000007999 0.000000332 0.000006543 0.000000017 -0.000001223 -0.000001965 -0.000001754 0.000000246 -0.000001903 0.000000186 -0.000000129 -0.000004510 0.000000685 -0.000001908 0.000002832 -0.000000418 -0.000006273 0.000003388 -0.000001615 0.000004381 -0.000005578 0.000000705 0.000000681 -0.000002689 -0.000002789 251.99789999999985 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255478 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.99789999999985 0 1 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13587.inp" -scrdir="/scratch/" chk=000255478-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 000255478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000142 0.000032 0.006134 0.001692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.816734e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.5970428899 155 359 155 50 50 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 21 21 21 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 0 251.99789999999985 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.538365 0.000000 3.106981 6.443178 0.000000 7.764053 4.283359 4.725239 0.000000 9.165911 2.751499 6.389365 2.318664 0.000000 4.367904 4.235546 2.410531 4.116495 4.935088 0.000000 6.786009 2.430131 4.243511 2.390974 2.466889 2.479130 0.000000 5.465814 3.706668 2.829893 2.702476 3.700103 1.416664 1.413684 0.000000 4.959345 3.722972 3.711195 5.004783 5.216774 1.422664 2.849948 2.439191 0.000000 7.163990 1.386328 5.088624 3.739741 3.024931 2.849241 1.431967 2.442375 2.453675 0.000000 6.361203 2.443407 4.862777 4.854684 4.439797 2.452292 2.468692 2.808237 1.402422 1.420781 0.000000 2.966894 5.735717 1.258121 4.946238 6.201324 1.501807 3.825687 2.502470 2.576882 4.349716 3.851798 0.000000 1.997859 6.605417 2.455639 6.443590 7.508054 2.578252 5.057280 3.874246 2.968851 5.249777 4.371198 1.538190 0.000000 7.966960 2.893393 5.144493 1.410781 1.250595 3.833882 1.491495 2.515696 4.341222 2.554568 3.847786 5.013000 6.376417 0.000000 5.467257 4.591872 2.475525 2.299916 3.962034 2.164077 2.167457 1.093181 3.425842 3.434384 3.901373 2.670474 4.194121 2.711545 0.000000 4.574203 4.592841 4.083214 6.071765 6.292266 2.197546 3.944458 3.442891 1.094779 3.433982 2.151733 2.834527 2.615440 5.435847 4.345113 0.000000 6.995590 2.683024 5.836644 5.847255 5.130136 3.446297 3.459827 3.905696 2.169677 2.179823 1.097466 4.742962 5.002907 4.730971 4.998838 2.472348 0.000000 2.535008 6.565065 3.171263 6.810488 7.689668 2.868604 5.248232 4.201144 2.931768 5.264270 4.264750 2.188923 1.102980 6.618289 4.649111 2.398459 4.766511 0.000000 2.534875 6.567864 3.170254 6.812981 7.693005 2.870295 5.250873 4.203260 2.933694 5.266938 4.267085 2.189009 1.103000 6.621211 4.650910 2.399656 4.768676 1.799482 0.000000 8.833203 0.991900 7.018497 5.260682 3.705694 4.687875 3.269378 4.414579 3.887195 1.973026 2.491527 6.177880 6.852383 3.879815 5.382981 4.576336 2.298571 6.720042 6.722705 0.000000 8.697209 4.808379 5.625581 0.994370 2.372043 5.109692 3.247985 3.694517 5.962099 4.495214 5.710920 5.919848 7.426694 1.964648 3.256496 7.038434 6.654672 7.794563 7.797310 5.800272 0.000000 C9H7BrO4 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 0 251.99789999999985 AuxInfo=1/0/N:9,11,8,13,6,7,10,12,14,1,2,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:21BrOO1OO1C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s6s7;s6;s2s7;s9s10;s3s6;s1s12;s4s5s7;s8;s9;s11;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3437518 0.1817564 0.1602668 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= 4753 NPrTT= 24390 LenC2= 4407 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.91D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -660.358865856718 -660.217061036950 0.141804819768 -660.535307309521 -0.318246272571 -660.537047370623 -0.001740061102 -660.590353823333 -0.053306452710 -660.640587915660 -0.050234092327 -660.641392792683 -0.000804877023 -660.641592957886 -0.000200165202 -660.641630203226 -0.000037245341 -660.641633974257 -0.000003771031 -660.641634337614 -0.000000363357 -660.641634410487 -0.000000072873 -660.641634415387 -0.000000004900 -660.641634415987 -0.000000000600 -660.641634416047 -0.000000000060 -660.641634416041 0.000000000007 -660.641634416 16 6.488110938305e+02 -3.143784688449e+03 1.032734917312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994762. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 7.95D-15 1.52D-09 XBig12= 5.06D+02 1.32D+01. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.95D-15 1.52D-09 XBig12= 2.46D+02 3.46D+00. 63 vectors produced by pass 2 Test12= 7.95D-15 1.52D-09 XBig12= 1.30D+00 3.66D-01. 63 vectors produced by pass 3 Test12= 7.95D-15 1.52D-09 XBig12= 1.40D-03 3.91D-03. 55 vectors produced by pass 4 Test12= 7.95D-15 1.52D-09 XBig12= 2.56D-07 4.79D-05. 16 vectors produced by pass 5 Test12= 7.95D-15 1.52D-09 XBig12= 2.14D-11 6.10D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.52D-09 XBig12= 3.72D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.664 -13.146 135.550 0.035 -0.010 50.867 393.780 -61.579 293.280 0.161 -0.083 75.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT891.200S 2018-02-13T08:29:19.000+01:00 -18.83008 -18.81262 -18.77330 -18.77066 -10.04718 -10.01694 -10.01363 -9.97029 -9.95622 -9.95521 -9.94831 -9.94644 -9.94160 -1.02117 -1.01312 -0.97129 -0.93918 -0.81915 -0.76532 -0.73774 -0.72153 -0.66651 -0.62922 -0.60373 -0.57360 -0.53212 -0.51685 -0.47412 -0.46036 -0.44890 -0.44027 -0.42302 -0.41540 -0.41320 -0.39254 -0.38555 -0.38234 -0.35701 -0.35559 -0.35181 -0.33922 -0.33361 -0.31751 -0.27936 -0.26749 -0.24761 -0.24608 -0.23669 -0.23503 -0.22370 -0.11404 -0.10296 -0.06080 -0.04429 0.00068 0.00367 0.03253 0.03672 0.04693 0.05433 0.06848 0.09151 0.10743 0.11044 0.12662 0.13927 0.14087 0.16200 0.16227 0.17244 0.17412 0.22032 0.22623 0.23411 0.23412 0.24423 0.26432 0.26514 0.28167 0.29088 0.30102 0.30264 0.31740 0.32571 0.34217 0.35034 0.35281 0.37484 0.38157 0.38356 0.38427 0.38875 0.39938 0.41906 0.42661 0.45023 0.45618 0.46851 0.47519 0.47913 0.48171 0.49107 0.52594 0.54605 0.58146 0.59333 0.60693 0.62687 0.64834 0.65554 0.66741 0.68905 0.69316 0.75433 0.76616 0.77242 0.79071 0.79211 0.80676 0.84400 0.85478 0.86062 0.91087 0.91787 0.93972 0.98953 1.02648 1.04570 1.05427 1.08586 1.10662 1.12636 1.13800 1.17942 1.26773 1.32870 1.42677 1.58433 1.65978 1.69872 1.72178 6.86956 22.23367 22.45992 22.49587 22.54751 22.55524 22.59532 22.65940 22.68846 22.75007 41.45323 41.48625 41.52841 41.54036 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 Br O O O O C C C C C C C C C H H H H H H H 0.033990 -0.364562 -0.178257 -0.444692 -0.210621 0.329635 0.139762 -0.415814 -0.313392 0.185907 -0.399174 0.199190 -0.815190 0.114293 0.329347 0.243525 0.229117 0.291358 0.291417 0.365350 0.388812 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 Br O O O O C C C C C C C C C 0.033990 0.000788 -0.178257 -0.055880 -0.210621 0.329635 0.139762 -0.086467 -0.069868 0.185907 -0.170058 0.199190 -0.232415 0.114293 0.00000 -5.52076109e-01 2.16394497e+00 -4.82155412e-04 2.09664398e+02 -1.31463977e+01 1.35550042e+02 3.51017820e-02 -1.00228729e-02 5.08669484e+01 -3.8395 -0.0006 0.0003 0.0006 3.0338 9.1548 20.6991 28.8466 62.8426 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 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 20.6990 28.8374 62.8134 81.4045 101.8822 147.5663 169.1465 186.1412 268.9307 284.6557 329.4639 379.5345 416.1016 438.9573 444.2074 492.2950 518.6980 565.7170 572.9013 601.6395 614.9152 671.8868 701.1322 724.5962 752.6394 771.7867 808.0514 859.6906 885.5517 952.7847 987.5619 993.9243 1021.2883 1092.0851 1133.1136 1134.6303 1176.3562 1203.0024 1258.2625 1272.7801 1291.8560 1308.0194 1392.5698 1409.3581 1415.2500 1496.5293 1580.1724 1598.0157 1622.9152 1655.0488 3030.7766 3106.5806 3120.8426 3158.5965 3182.9885 3536.1873 3543.0996 12.9918 12.1162 3.3240 9.7517 4.6948 4.8333 14.3798 8.8959 9.2016 5.4185 7.5265 10.2733 1.9095 7.3779 1.4838 2.9224 4.5630 1.7881 7.9970 1.5304 5.1061 6.2178 4.6917 6.4643 6.0191 3.7820 1.6373 6.6625 1.8799 1.4331 5.0263 1.4299 3.1902 1.9478 1.1172 1.4697 1.2919 1.6459 1.7452 3.1329 1.4929 2.5518 4.9991 1.1087 5.7415 2.7835 7.5160 6.7228 8.6867 8.9773 1.0566 1.1066 1.0892 1.0946 1.0918 1.0643 1.0659 0.0033 0.0059 0.0077 0.0381 0.0287 0.0620 0.2424 0.1816 0.3921 0.2587 0.4813 0.8719 0.1948 0.8376 0.1725 0.4173 0.7233 0.3372 1.5465 0.3264 1.1376 1.6538 1.3589 1.9997 2.0089 1.3273 0.6299 2.9011 0.8686 0.7665 2.8882 0.8322 1.9605 1.3687 0.8451 1.1148 1.0533 1.4034 1.6279 2.9902 1.4679 2.5723 5.7119 1.2974 6.7755 3.6729 11.0572 10.1149 13.4802 14.4883 5.7185 6.2921 6.2505 6.4344 6.5174 7.8413 7.8839 2.2175 0.3526 7.2134 0.4747 0.1138 2.0684 0.0501 2.3158 0.6519 1.3443 5.0613 2.9617 85.2224 8.4094 44.7497 9.1177 44.1626 15.0597 67.0214 155.5885 35.2523 16.1421 15.8155 4.3571 10.3432 0.2834 65.7416 16.2246 5.1705 0.1574 217.4411 8.6273 36.7591 230.1873 3.2399 101.3747 59.3471 244.1712 69.8990 31.5251 44.2458 68.9002 3.8044 16.4750 3.2466 35.4880 86.9703 90.1355 48.9032 379.6503 24.0712 1.3219 12.8653 9.1297 8.8840 48.5941 60.1233 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.53 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