Gaussian 09 GINC-KIMIK2074 CBGUSER 000154496 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 623.5524000000004 0 1 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11575.inp" -scrdir="/scratch/" chk=000154496.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 18 9 10 11 12 15 17 8 9 10 11 12 13 14 15 16 17 19 17 20 18 18 21 22 1.9028 1.9029 1.9177 1.9032 1.9032 1.8903 1.4562 1.3944 1.3944 1.3949 1.395 1.395 1.395 1.395 1.3949 1.3946 1.0879 1.3949 1.0878 1.3949 1.3948 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 4 4 8 9 9 17 10 10 17 5 5 11 12 12 18 6 6 13 15 15 16 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 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 15 15 8 16 16 17 19 19 17 20 20 11 18 18 18 21 21 13 14 14 16 22 22 119.9696 119.9572 120.0731 120.5878 119.4176 119.9945 122.6481 117.3892 119.9627 122.6299 117.41 119.96 119.6833 120.3171 119.9996 122.7656 117.2367 119.9977 120.0 120.219 119.7809 119.9975 120.2226 119.7799 123.6572 116.3391 120.0036 120.0071 121.148 118.8449 119.9944 119.999 120.0066 119.9975 121.2739 118.7287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 4 4 8 8 9 9 19 19 10 10 20 20 5 5 11 11 12 12 21 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 15 3 15 4 16 4 16 17 19 17 19 17 20 17 20 5 18 5 18 18 21 18 21 6 14 6 14 6 13 6 13 16 22 16 22 15 22 15 22 -89.9312 89.9984 90.0033 -90.0671 0.0305 179.9432 -179.904 0.0087 -0.0803 -179.9526 179.8542 -0.0181 -0.1087 179.9292 179.9621 0.0 0.0389 -179.9348 179.9689 -0.0048 179.914 -0.0536 -0.0032 -179.9707 -179.8568 0.0884 0.022 179.9672 0.0298 -179.9571 179.9917 0.0047 -179.9703 0.0227 0.0048 179.9978 -179.9441 0.0072 0.0235 179.9748 179.9347 -0.0166 -0.0107 -179.962 -179.9926 0.0051 -0.0047 179.9929 0.0 -179.9978 -179.9932 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5876 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.37D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01346 0.01896 0.01899 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02164 0.13813 0.16000 0.16001 0.16018 0.16443 0.17500 0.18100 0.18113 0.18339 0.18549 0.21576 0.22506 0.23508 0.24099 0.24756 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25012 0.25180 0.25426 0.35059 0.35087 0.35145 0.35194 0.36893 0.42447 0.42474 0.42650 0.42710 0.46113 0.46463 0.46471 0.46486 0.46516 0.46550 0.46582 0.49797 RFO step: Lambda=-8.89382426D-07. 1 2 0.00054341 0.00000021 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.69192 3.69193 3.67706 3.69287 3.68340 3.69488 2.82856 2.68480 2.68481 2.69430 2.68124 2.66371 2.66369 2.67435 2.66090 2.66218 2.06305 2.66219 2.06305 2.66771 2.66163 2.06496 2.06591 2.12644 2.12647 2.03024 2.11471 2.11494 2.05354 2.08880 2.05096 2.14342 2.08878 2.05098 2.14343 2.06543 2.11035 2.10740 2.09266 2.06083 2.12969 2.06183 2.10667 2.11468 2.06183 2.10668 2.11468 2.13590 2.05201 2.09527 2.08315 2.10289 2.09714 2.07879 2.07878 2.12562 2.09731 2.09091 2.09496 -1.57547 1.56608 1.57548 -1.56616 0.00907 -3.13426 -3.14140 -0.00154 -0.00914 3.13427 3.14133 0.00155 -0.00009 3.14157 3.14154 0.00001 -0.00008 -3.14158 3.14147 -0.00002 3.14067 -0.00028 0.00078 -3.14018 -3.14061 0.00034 -0.00079 3.14016 0.00008 -3.14151 -3.14157 0.00002 -3.14149 0.00009 0.00000 3.14158 -3.14135 0.00006 -0.00040 3.14102 3.14135 -0.00006 0.00040 -3.14101 3.14155 0.00000 -0.00004 3.14159 0.00003 3.14158 -3.14155 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00002 -0.00048 0.00002 0.00002 0.00027 -0.00007 0.00001 0.00001 -0.00013 0.00006 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00001 -0.00002 0.00005 0.00004 -0.00008 0.00006 0.00001 -0.00008 0.00008 -0.00012 0.00005 0.00008 -0.00012 0.00005 0.00016 -0.00013 -0.00004 0.00005 -0.00012 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00005 0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00022 -0.00003 0.00016 -0.00001 0.00021 -0.00030 -0.00001 -0.00001 0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00011 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00001 -0.00003 -0.00001 0.00012 0.00012 -0.00024 -0.00001 0.00013 -0.00012 -0.00018 -0.00004 0.00021 -0.00017 -0.00004 0.00021 -0.00009 0.00011 -0.00002 -0.00017 0.00000 0.00017 -0.00020 0.00007 0.00013 -0.00019 0.00006 0.00013 -0.00008 0.00001 0.00007 -0.00007 -0.00007 0.00014 -0.00010 -0.00010 0.00020 -0.00003 -0.00011 0.00013 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00004 0.00004 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00049 -0.00008 0.00003 -0.00018 -0.00112 0.00006 0.00006 0.00059 -0.00012 0.00005 0.00006 -0.00025 0.00020 0.00004 0.00007 0.00003 0.00007 0.00008 -0.00013 0.00001 -0.00004 0.00014 0.00011 -0.00025 0.00026 -0.00002 -0.00024 0.00036 -0.00048 0.00012 0.00036 -0.00048 0.00012 0.00070 -0.00059 -0.00011 0.00025 -0.00049 0.00024 0.00013 0.00005 -0.00018 0.00013 0.00005 -0.00018 -0.00014 -0.00017 0.00031 -0.00004 0.00024 -0.00021 0.00012 0.00013 -0.00025 -0.00016 0.00027 -0.00011 0.00003 0.00006 0.00028 0.00031 -0.00055 -0.00006 -0.00078 -0.00030 0.00069 0.00004 0.00092 0.00027 0.00011 0.00000 0.00008 -0.00003 0.00009 -0.00003 0.00012 0.00000 0.00048 0.00033 0.00001 -0.00014 -0.00060 -0.00044 0.00004 0.00020 -0.00007 -0.00010 0.00005 0.00002 -0.00008 -0.00008 0.00004 0.00004 -0.00022 0.00033 -0.00007 0.00048 0.00019 -0.00036 0.00003 -0.00052 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00013 0.00012 -0.00052 0.00008 0.00002 0.00004 -0.00141 0.00006 0.00005 0.00064 -0.00017 -0.00001 0.00000 -0.00030 0.00009 -0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00014 -0.00002 -0.00005 0.00026 0.00023 -0.00049 0.00025 0.00011 -0.00036 0.00019 -0.00052 0.00034 0.00019 -0.00052 0.00034 0.00061 -0.00047 -0.00014 0.00008 -0.00049 0.00041 -0.00007 0.00012 -0.00005 -0.00007 0.00011 -0.00004 -0.00022 -0.00016 0.00038 -0.00011 0.00017 -0.00007 0.00002 0.00003 -0.00005 -0.00018 0.00016 0.00002 0.00005 0.00008 0.00024 0.00027 -0.00056 -0.00010 -0.00074 -0.00028 0.00070 0.00008 0.00088 0.00026 0.00012 0.00001 0.00009 -0.00003 0.00008 -0.00003 0.00012 0.00000 0.00046 0.00031 0.00001 -0.00014 -0.00057 -0.00042 0.00003 0.00019 -0.00007 -0.00010 0.00005 0.00002 -0.00008 -0.00008 0.00003 0.00003 -0.00022 0.00031 -0.00008 0.00046 0.00020 -0.00033 0.00004 -0.00049 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 3.69206 3.69206 3.67654 3.69295 3.68342 3.69492 2.82715 2.68485 2.68486 2.69494 2.68107 2.66370 2.66369 2.67405 2.66098 2.66215 2.06305 2.66216 2.06305 2.66774 2.66149 2.06494 2.06586 2.12669 2.12670 2.02976 2.11496 2.11505 2.05318 2.08899 2.05044 2.14376 2.08896 2.05046 2.14376 2.06604 2.10988 2.10727 2.09274 2.06035 2.13009 2.06177 2.10679 2.11463 2.06176 2.10679 2.11464 2.13568 2.05185 2.09566 2.08305 2.10306 2.09708 2.07881 2.07881 2.12557 2.09713 2.09107 2.09498 -1.57543 1.56616 1.57572 -1.56588 0.00851 -3.13436 3.14105 -0.00182 -0.00844 3.13435 -3.14098 0.00181 0.00003 3.14157 -3.14155 -0.00001 0.00000 3.14158 3.14159 -0.00002 3.14113 0.00003 0.00079 -3.14031 -3.14118 -0.00007 -0.00076 3.14035 0.00001 3.14158 -3.14153 0.00004 -3.14157 0.00001 0.00004 -3.14157 -3.14157 0.00037 -0.00047 3.14147 3.14156 -0.00039 0.00045 -3.14149 3.14154 -0.00004 -0.00002 3.14158 -0.00001 3.14157 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000480 0.000067 0.003035 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.382025e-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 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 18 9 10 11 12 15 17 8 9 10 11 12 13 14 15 16 17 19 17 20 18 18 21 22 1.9537 1.9537 1.9458 1.9542 1.9492 1.9552 1.4968 1.4207 1.4207 1.4258 1.4188 1.4096 1.4096 1.4152 1.4081 1.4088 1.0917 1.4088 1.0917 1.4117 1.4085 1.0927 1.0932 -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 = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 4 4 8 9 9 17 10 10 17 5 5 11 12 12 18 6 6 13 15 15 16 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 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 15 15 8 16 16 17 19 19 17 20 20 11 18 18 18 21 21 13 14 14 16 22 22 121.8358 121.8378 116.3244 121.1639 121.1771 117.659 119.6795 117.5115 122.8089 119.678 117.5126 122.8093 118.3405 120.9141 120.7454 119.9009 118.077 122.0221 118.1344 120.7033 121.1623 118.134 120.7037 121.1623 122.3783 117.5714 120.0504 119.3558 120.4867 120.1574 119.1058 119.1053 121.789 120.1673 119.8004 120.0323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 4 4 8 8 9 9 19 19 10 10 20 20 5 5 11 11 12 12 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 15 3 15 4 16 4 16 17 19 17 19 17 20 17 20 5 18 5 18 18 21 18 21 6 14 6 14 6 13 6 13 16 22 16 22 15 22 15 -90.268 89.7297 90.2682 -89.7341 0.5195 -179.58 180.0112 -0.0882 -0.5235 179.5803 -180.0152 0.0886 -0.0051 179.9984 -180.0028 0.0007 -0.0048 180.0009 179.993 -0.0013 179.9472 -0.0163 0.0446 -179.9189 -179.9436 0.0197 -0.0453 179.9181 0.0047 180.0046 -179.9989 0.0011 -179.9941 0.005 0.0002 -180.0006 -179.986 0.0036 -0.0227 179.9669 179.9863 -0.0033 0.0231 -179.9665 179.9978 -0.0001 -0.0022 180.0 0.0015 179.9994 180.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 623.5524000000004 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-1.30153 -3.44381 -0.29693 -0.19830 -0.68529 -0.00130 0.42537 0.06428 -0.04064 0.02578 -0.00235 -0.16056 -0.00037 0.04437 0.09502 -0.04720 0.00117 0.02331 -0.05658 0.07976 0.00007 -0.00001 -0.00010 -0.00041 -0.00007 0.00009 -0.00016 -0.00013 -0.00008 -0.00002 -0.00004 -0.00031 0.01378 0.02033 0.01497 0.00773 -0.00003 -0.03035 -0.02827 0.00366 -0.03240 -0.00005 0.04245 0.04569 0.09492 0.00007 0.00234 0.06254 0.01159 -0.00005 0.03567 -0.14098 -0.12349 0.06189 0.06712 -0.00104 0.01716 0.00426 -0.01730 0.15455 -0.00004 -0.00724 0.11038 0.00006 -0.00536 0.00005 -0.00004 0.01401 -0.00004 -0.00413 -0.00001 0.02005 -0.00007 0.00947 0.02485 0.00002 -0.00002 0.00697 0.00002 0.04192 -0.00023 0.02167 -0.00025 -0.03868 -0.00010 -0.00009 0.00002 0.00756 -0.02227 0.00000 -0.00304 0.00140 0.00817 -0.01123 0.00002 -0.01492 -0.00003 0.00798 -0.00010 0.02179 0.00995 0.00000 0.00164 0.00519 -0.01180 -0.00076 -0.00004 -0.00283 -0.00003 -0.05757 -0.03507 -0.00376 0.08938 0.00015 0.13178 -0.01460 0.00445 0.00021 0.03844 0.00545 0.00007 -0.06803 -0.00022 -0.11623 -0.02674 0.00016 -0.00689 -0.00882 0.03575 -0.00060 -0.00017 -0.00024 0.05590 -0.02958 0.00004 0.00029 0.03832 -0.00097 -0.00062 -0.01960 -0.00053 0.00034 -0.04837 0.00732 -0.00026 0.06324 -0.02243 -0.00162 -0.00111 0.04215 0.02355 -0.00001 0.04241 -0.00006 0.00703 0.12486 -0.00102 0.07437 0.06091 0.00102 0.00072 -0.03403 -0.03835 0.00073 -0.07701 -0.00044 -0.01331 0.02136 -0.00018 0.01947 -0.00748 0.00104 0.10113 -0.03701 -0.04953 0.02682 -0.00016 0.00579 -0.01919 -0.00039 0.06966 0.15972 -0.01180 0.34407 -0.00184 0.08314 0.14203 -0.08202 0.22319 -0.00602 1.03300 0.29626 -0.14150 0.00025 -0.50025 -0.95428 0.05947 0.06951 -0.02697 0.00007 -0.04484 -0.05151 0.01620 -0.01169 0.00860 -0.00137 0.00002 -0.00980 -0.00445 0.00308 -0.00007 -0.00584 -0.01003 0.01721 -0.00121 0.00003 0.00045 0.00353 -0.00002 -0.00099 -0.00131 0.00085 0.00193 -0.00011 -0.00029 0.00210 0.01030 0.00482 -0.00696 0.00455 0.00001 0.01744 0.00359 0.00477 -0.00742 0.00001 -0.01451 -0.00711 -0.01632 -0.00001 -0.00090 0.00213 0.00817 -0.00004 0.02586 -0.07582 -0.08200 0.04074 0.04985 -0.00078 -0.00818 0.00271 -0.01092 0.12502 -0.00005 0.02253 0.10393 0.00002 -0.00134 0.00006 0.00000 0.05413 -0.00006 -0.00479 -0.00003 0.03602 -0.00011 0.01405 0.01635 0.00005 0.00000 0.00241 0.00004 0.10494 -0.00046 0.04696 -0.00060 -0.08315 -0.00030 0.03691 -0.00003 0.00475 -0.12586 0.00033 -0.17240 -0.05189 0.01543 -0.07955 0.00035 -0.19475 -0.00018 -0.13860 -0.00040 0.06698 0.13972 0.00151 -0.04371 0.10371 -0.15206 -0.00944 -0.00071 -0.09617 -0.00034 -0.67889 -0.41284 -0.05591 0.32618 0.00090 1.00212 -0.49959 -0.17016 0.00293 0.83174 0.11959 0.00052 -0.56429 -0.00162 -1.02531 -0.37426 0.00483 -0.49564 -0.52186 0.77420 -0.01283 -0.00448 -0.00583 2.09856 -0.85261 0.00474 0.00233 0.21641 0.24714 -0.01492 -0.45433 -0.29594 0.00378 -0.27992 0.36395 -0.00203 0.63437 -0.53355 -0.07986 -0.01071 0.42099 0.42708 0.00040 0.46933 -0.01453 0.92509 1.26349 -0.00960 0.91992 0.76342 0.01161 0.01045 -0.49751 -0.72184 -0.00467 0.66667 0.00194 0.28228 -1.03891 0.00947 -0.12306 1.60885 0.03408 3.12247 -0.59661 -0.82551 -0.14900 -0.02080 0.48618 0.29309 0.00600 -0.61773 -0.22106 -0.46778 -0.75115 0.03302 -1.53185 0.21819 -0.17333 -0.34279 0.00920 -3.20505 -0.13754 1.60635 -0.00372 1.56555 3.26244 -0.76419 -0.42350 0.08933 -0.00046 0.27178 0.48056 -0.05276 0.10416 -0.09828 0.00699 -0.00029 0.12340 0.08493 -0.02543 0.00041 0.09247 0.04145 -0.07011 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21419 0.80072 1.29894 1.36083 1.00943 0.43780 0.52261 0.22047 0.01808 0.01756 0.01204 1.21419 0.80069 1.29892 1.36099 1.00924 0.43779 0.52275 0.22033 0.01810 0.01756 0.01204 1.21497 0.79816 1.32074 0.98143 1.35842 0.45573 0.20081 0.52347 0.00816 0.01073 0.01537 1.21379 0.79883 1.24632 1.06372 1.36027 0.40042 0.26221 0.52589 0.01666 0.01437 0.01879 1.21427 0.79483 1.16502 1.14208 1.35778 0.34749 0.31721 0.53833 0.01368 0.01052 0.01813 1.21365 0.79570 0.93392 1.35405 1.38358 0.15058 0.53245 0.51985 0.00929 0.01649 0.02467 1.17423 0.81372 0.74833 0.38788 0.91784 0.82584 0.90895 -0.05086 0.20664 -0.36570 1.17424 0.81371 0.74992 0.37379 0.92118 0.90925 0.81870 -0.04408 -0.36340 0.20477 1.17442 0.81378 0.73732 0.74101 0.91406 0.82862 0.82646 0.09178 0.27011 -0.04982 1.17442 0.81378 0.73734 0.74082 0.91412 0.82863 0.82632 0.09172 0.27020 -0.04973 1.17441 0.81375 0.73225 0.76568 0.91385 0.81405 0.84197 0.01167 -0.01197 0.26018 1.17442 0.81379 0.73740 0.74081 0.89816 0.84229 0.83016 0.09278 -0.03056 0.27471 1.17433 0.81397 0.75471 0.49603 0.90944 0.78751 0.94443 -0.04959 0.18879 0.11129 1.17433 0.81397 0.75471 0.49615 0.90948 0.78750 0.94431 -0.04929 0.18893 0.11105 1.17440 0.81391 0.74049 0.67992 0.87768 0.86231 0.83744 -0.06985 0.00845 0.25904 1.17435 0.81402 0.75723 0.49642 0.90888 0.95378 0.77038 -0.05637 0.14759 0.21213 1.17443 0.81399 0.74525 0.67616 0.79736 0.82172 0.95371 -0.06878 0.26771 0.07817 1.17436 0.81402 0.75717 0.50930 0.95918 0.90081 0.77004 0.18154 -0.08274 0.21185 0.51184 0.21376 0.51186 0.21373 0.51437 0.22331 0.51354 0.21992 -0.5812 1.0854 -0.0002 1.2312 -148.5022 -157.9133 -156.8088 -6.2230 0.0041 0.0083 5.9059 -3.5052 -2.4007 -6.2230 0.0041 0.0083 -51.2824 52.3268 -0.0440 -19.1388 35.9324 -0.0195 4.8868 15.9714 -0.0244 0.0208 -6456.4374 -2235.2703 -1817.0690 -282.7463 0.2058 -186.1060 -0.1911 0.2645 0.2334 -1476.3358 -1437.5880 -738.7887 -0.0395 0.0020 -73.6101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623.5524000000004 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848361 0.000000 4.250466 4.250194 0.000000 4.281365 4.281803 5.821171 0.000000 6.092033 6.092089 3.458747 6.709238 0.000000 5.776415 5.776429 6.717671 6.738527 9.931156 0.000000 2.929861 2.929849 3.153741 3.194750 5.500401 4.799328 0.000000 3.206063 3.206080 2.907396 2.931951 4.290470 6.296114 1.496809 0.000000 1.953682 4.234920 3.723835 3.757543 6.273578 4.225905 1.420734 2.549979 0.000000 4.234932 1.953687 3.723759 3.757725 6.273642 4.225894 1.420741 2.550010 2.413961 0.000000 3.774548 3.774540 1.945817 4.251517 2.959129 7.144145 2.545971 1.425761 3.444352 3.444386 0.000000 3.771859 3.771996 4.226756 1.954183 4.756295 7.129467 2.540163 1.418849 3.435328 3.435394 2.433939 0.000000 2.889280 4.769190 4.646549 4.674429 7.538471 2.913297 2.485073 3.857269 1.409574 2.815925 4.726608 4.714512 0.000000 4.769194 2.889293 4.646480 4.674581 7.538519 2.913295 2.485077 3.857288 2.815934 1.409566 4.726629 4.714559 2.461752 0.000000 4.693981 4.694034 2.935726 4.762012 1.949171 8.539552 3.845035 2.469544 4.720889 4.720945 1.415206 2.808182 6.062408 6.062447 0.000000 4.693595 4.693748 4.773901 2.896846 4.219784 8.523982 3.843002 2.472763 4.714625 4.714697 2.828174 1.408086 6.051528 6.051583 2.444389 0.000000 4.208268 4.208280 5.023652 5.049967 8.075589 1.955248 2.844081 4.340868 2.417488 2.417481 5.227520 5.214186 1.408765 1.408770 6.608966 6.596330 0.000000 5.089422 5.089519 4.255042 4.221786 2.887790 9.147007 4.347801 2.851011 5.238143 5.238204 2.448785 2.431257 6.621928 6.621972 1.411690 1.408473 7.191786 0.000000 2.977302 5.860892 5.368495 5.393460 8.234258 3.025490 3.469708 4.728910 2.179496 3.907631 5.534498 5.522600 1.091717 3.452468 6.824579 6.813066 2.183611 7.377050 0.000000 5.860897 2.977331 5.368387 5.393698 8.234335 3.025483 3.469715 4.728938 3.907641 2.179493 5.534529 5.522675 3.452468 1.091718 6.824641 6.813154 2.183616 7.377123 4.357745 0.000000 5.413748 5.413958 5.866607 2.986569 5.059966 9.233670 4.716096 3.459709 5.522660 5.522746 3.920902 2.176697 6.811731 6.811800 3.435213 1.092731 7.350035 2.173535 7.535006 7.535120 0.000000 6.017058 6.017176 5.108677 5.068906 2.961515 10.240230 5.441032 3.944238 6.306985 6.307054 3.438016 3.424320 7.698783 7.698835 2.173017 2.172612 8.285013 1.093231 8.427687 8.427773 2.504586 0.000000 0.1623515 0.0796108 0.0765733 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5860 LenP2D= 19823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 6.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.042336374401 -539.081131344051 -0.038794969649 -539.266533901236 -0.185402557185 -539.265660843389 0.000873057847 -539.269649361125 -0.003988517737 -539.275289028878 -0.005639667753 -539.275355904029 -0.000066875150 -539.275356928263 -0.000001024235 -539.275357693443 -0.000000765179 -539.275357748990 -0.000000055547 -539.275357757288 -0.000000008298 -539.275357758424 -0.000000001136 -539.275357758486 -0.000000000062 -539.275357758469 0.000000000017 -539.275357758 14 4.844331059173e+02 -3.296897811895e+03 1.235406386674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739240. IVT= 133830 IEndB= 133830 NGot= 402653184 MDV= 223621285 LenX= 223621285 LenY= 223583208 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.28649488e-01 4.27035181e-01 -7.14160439e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.010009853 0.001268079 0.013437473 -0.009943364 0.001244701 -0.013407806 0.005435470 -0.009423818 0.000027353 0.012872438 0.012622868 -0.000025800 -0.010758921 -0.015327309 0.000026950 0.022957034 -0.002955450 0.000002352 -0.012906081 -0.000277629 -0.000051033 0.005785663 0.005292028 0.000072625 0.017257581 -0.001940787 -0.003453117 0.017262936 -0.001960683 0.003459397 -0.006835875 -0.010224980 -0.000032136 -0.015371293 0.002530720 0.000016844 0.010725819 -0.001240598 0.015429663 0.010802940 -0.001303027 -0.015269464 -0.007879945 0.000159716 -0.000014690 -0.008038766 0.009125171 -0.000015948 -0.014409879 0.001805284 -0.000165314 -0.005349159 0.008301815 -0.000002080 0.001425276 -0.000194160 0.003482720 0.001454371 -0.000201097 -0.003518285 -0.000269789 0.004521310 -0.000007872 -0.004206604 -0.001822155 0.000008169 0.022957034 0.008199014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.288254278842 -539.288282000460 -0.000027721619 -539.288273493677 0.000008506783 -539.288291799730 -0.000018306052 -539.288292736922 -0.000000937192 -539.288292774252 -0.000000037330 -539.288292780674 -0.000000006423 -539.288292780817 -0.000000000143 -539.288292780847 -0.000000000030 -539.288292780860 -0.000000000013 -539.288292781 10 4.835158758982e+02 -3.258413241460e+03 1.216690711029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739240. IVT= 133830 IEndB= 133830 NGot= 402653184 MDV= 223621285 LenX= 223621285 LenY= 223583208 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.997906 -9.996090 -9.996082 -9.994295 -9.992485 -9.991467 -9.972253 -9.970559 -9.951095 -9.951021 -9.951008 -9.947687 -0.856616 -0.838006 -0.797513 -0.790368 -0.789572 -0.774169 -0.753139 -0.747351 -0.729089 -0.696719 -0.687534 -0.677461 -0.601555 -0.577058 -0.569356 -0.557075 -0.501832 -0.472342 -0.470851 -0.469527 -0.430543 -0.420528 -0.411607 -0.411509 -0.400079 -0.386770 -0.385947 -0.369768 -0.352734 -0.350999 -0.348394 -0.328655 -0.316542 -0.313586 -0.298940 -0.285454 -0.275736 -0.275524 -0.272604 -0.270928 -0.268377 -0.266904 -0.258900 -0.246383 -0.239962 -0.238169 -0.230870 -0.096550 -0.087030 -0.082414 -0.081708 -0.081145 -0.074626 -0.063103 -0.048173 -0.046197 -0.031746 0.014109 0.016673 0.018834 0.032448 0.033371 0.036726 0.039883 0.041663 0.048066 0.054604 0.056575 0.058349 0.062092 0.063784 0.073278 0.077122 0.077205 0.081144 0.083961 0.095794 0.126058 0.140085 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0.00003 0.10767 -0.09971 -0.14155 -0.03793 -0.00010 0.05150 -0.01201 -0.01489 -0.00002 0.15497 0.00001 -0.05773 0.08718 0.00001 -0.00234 0.00000 0.00000 0.01303 0.00000 -0.00400 0.00000 0.01784 -0.00001 0.00566 0.02124 0.00000 0.00000 0.00604 0.00000 0.03107 -0.05160 0.00002 -0.01538 0.00004 -0.00001 -0.00059 0.00906 0.00000 -0.02022 0.00000 -0.00334 -0.00039 0.00424 -0.01130 0.00000 -0.01505 0.00000 0.00394 -0.00001 -0.01467 -0.01266 0.00000 0.01029 0.00740 -0.01462 -0.00023 0.00000 -0.00672 0.00000 -0.03997 0.01997 0.03832 -0.08613 0.00001 -0.13837 -0.04377 0.01720 0.00002 0.03434 -0.01791 0.00000 -0.07329 0.00000 0.02418 -0.09077 0.05679 0.00000 0.00475 0.04042 -0.00001 -0.00001 0.05751 -0.00003 -0.00500 0.00016 0.03659 -0.00001 -0.03524 0.00000 -0.03185 0.04954 0.01029 0.00001 0.00952 -0.00001 -0.03727 0.04067 -0.00330 0.01614 0.00000 0.02620 0.00001 0.04395 -0.05527 0.00001 0.11308 -0.00003 0.08380 0.07431 0.00006 0.00004 0.02791 0.00466 0.00020 -0.08874 -0.00002 -0.00866 -0.01504 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-0.06798 0.00004 -0.18801 -0.00001 -0.15282 -0.00003 -0.02504 -0.00760 0.00002 0.16035 0.09410 -0.18243 -0.00289 0.00002 -0.09746 -0.00002 -0.56392 0.30957 0.39239 -0.34358 0.00004 -0.99532 -0.67554 -0.19795 0.00055 0.76686 -0.08583 0.00001 -0.56473 -0.00008 -0.06107 -0.80350 0.92128 0.00011 0.28838 0.68638 -0.00015 -0.00007 2.11837 -0.00075 0.00208 0.00265 0.54458 0.00001 -0.19000 -0.00008 -0.52860 0.22600 0.30793 0.00013 0.17046 0.00002 -0.81830 -0.04294 0.02370 0.16581 -0.00003 0.27629 0.00020 1.17691 -0.57661 0.00007 1.04175 -0.00015 0.95135 0.70383 0.00037 0.00028 0.26682 -0.56359 -0.00032 0.24692 -0.00003 -0.07238 -1.49596 0.00066 0.00264 1.59720 0.00003 2.59444 -1.23350 -0.95817 0.18824 0.36686 0.01457 0.39555 0.00024 -0.86032 0.20313 0.44781 -0.97094 -1.40145 0.00048 0.26984 -0.11246 -0.18689 0.00119 -3.27934 -0.04244 1.28302 -0.00001 1.37225 3.26624 -0.23585 -0.86872 0.12573 0.00000 -0.25423 0.47789 -0.05137 0.10512 -0.09248 -0.01108 -0.00002 0.10061 0.08435 -0.00001 -0.03312 0.07564 0.06015 -0.06335 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21561 0.79311 1.28424 1.35919 1.01398 0.43970 0.53338 0.23768 0.01783 0.01772 0.01172 1.21561 0.79311 1.28426 1.35931 1.01384 0.43971 0.53348 0.23758 0.01784 0.01772 0.01172 1.21602 0.79453 1.31450 0.97972 1.35843 0.45629 0.20768 0.52897 0.00706 0.00982 0.01485 1.21524 0.79171 1.22560 1.07275 1.35988 0.39796 0.28263 0.53618 0.01674 0.01397 0.01881 1.21573 0.78979 1.17092 1.12190 1.35949 0.36350 0.31550 0.54459 0.01324 0.01110 0.01838 1.21552 0.78825 0.92228 1.35318 1.38061 0.16436 0.54269 0.53202 0.00890 0.01738 0.02418 1.17431 0.81381 0.74665 0.43297 0.89783 0.81945 0.89109 -0.05595 0.21940 -0.33297 1.17433 0.81380 0.74810 0.42202 0.89695 0.89262 0.81344 -0.04384 -0.35091 0.21615 1.17453 0.81379 0.74164 0.74439 0.90033 0.81712 0.80219 0.06804 0.26530 -0.01171 1.17453 0.81379 0.74164 0.74439 0.90034 0.81717 0.80214 0.06804 0.26532 -0.01171 1.17450 0.81379 0.73492 0.77213 0.90145 0.79720 0.82962 -0.00151 0.01210 0.26070 1.17451 0.81381 0.74058 0.74510 0.88443 0.82038 0.81975 0.07925 -0.00097 0.26880 1.17435 0.81401 0.75511 0.51185 0.89833 0.78788 0.94082 -0.02953 0.19631 0.10465 1.17435 0.81401 0.75511 0.51185 0.89834 0.78790 0.94080 -0.02951 0.19640 0.10453 1.17448 0.81396 0.74074 0.68641 0.86046 0.84591 0.83192 -0.05006 0.01203 0.25853 1.17438 0.81406 0.75677 0.51145 0.89840 0.94959 0.77100 -0.04184 0.13616 0.21746 1.17453 0.81399 0.74823 0.68492 0.76901 0.81174 0.94323 -0.02141 0.26277 0.03317 1.17440 0.81406 0.75748 0.52699 0.95526 0.89106 0.76457 0.17558 -0.08170 0.21592 0.50788 0.21261 0.50788 0.21261 0.51034 0.22741 0.51023 0.22562 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.075834 0.075831 0.112139 0.068515 0.075865 0.050630 0.393417 0.417337 -0.315628 -0.315641 -0.294876 -0.345634 -0.153785 -0.153790 -0.174386 -0.187438 -0.220187 -0.193622 0.279506 0.279506 0.262256 0.264150 0.00000 -2.80852781e-01 4.17709118e-01 -4.83234060e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7139 1.0617 -0.0012 1.2794 -148.0801 -158.6618 -157.9948 -6.5546 0.0078 0.0015 6.8321 -3.7496 -3.0825 -6.5546 0.0078 0.0015 -59.3987 52.9488 -0.1320 -21.5618 38.4270 -0.0706 5.6790 16.4309 -0.0485 0.0328 -6790.3888 -2294.7098 -1862.0536 -295.5928 0.2787 -190.1441 -0.0232 0.2133 0.4344 -1539.2047 -1497.6200 -757.6161 0.0314 0.0189 -77.2027 0 -539.2882928 6.304E-9 1.244E-4 5.0795356,-2.787744,-2.2917917,-4.8732169,0.0058361,0.0011153 C01 [X(C12H4Br6)] -0.2808528 0.4177091 -0.0004832 @ 0.000049427 0.000007488 0.000024231 0.000051024 0.000010611 -0.000022836 -0.000107097 0.000051823 0.000002243 -0.000040147 0.000023854 -0.000002340 -0.000001803 0.000000358 0.000000080 -0.000018472 0.000006610 0.000000383 -0.000554488 0.000096149 0.000000237 0.000629762 0.000215003 -0.000001164 -0.000014686 -0.000007188 -0.000090298 -0.000024623 -0.000010889 0.000090813 -0.000169888 -0.000273794 -0.000004328 0.000080680 -0.000201553 0.000004340 -0.000041237 0.000010115 0.000044954 -0.000036206 0.000010276 -0.000043469 0.000205874 -0.000003156 -0.000001187 -0.000049946 0.000054324 -0.000001644 0.000080216 -0.000026468 -0.000001559 -0.000073391 0.000032592 0.000002238 0.000018970 0.000000692 -0.000000920 0.000018454 0.000000958 0.000000874 -0.000023501 -0.000015874 -0.000000108 0.000021078 0.000018070 -0.000000541 623.5524000000004 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000154496 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Br6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 623.5524000000004 0 1 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28128.inp" -scrdir="/scratch/" chk=000154496-Freq.chk nprocshared=12 mem=21GB #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 000154496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000580 0.000128 0.018454 0.004176 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.430144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.9183788930 194 418 194 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 22 22 22 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 0 623.5524000000004 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848360 0.000000 4.250466 4.250193 0.000000 4.281365 4.281802 5.821171 0.000000 6.092032 6.092088 3.458747 6.709237 0.000000 5.776415 5.776429 6.717671 6.738528 9.931156 0.000000 2.929861 2.929849 3.153741 3.194750 5.500401 4.799328 0.000000 3.206063 3.206079 2.907396 2.931951 4.290470 6.296114 1.496809 0.000000 1.953682 4.234920 3.723835 3.757543 6.273578 4.225905 1.420734 2.549978 0.000000 4.234931 1.953687 3.723758 3.757725 6.273642 4.225893 1.420741 2.550010 2.413961 0.000000 3.774548 3.774539 1.945817 4.251517 2.959129 7.144145 2.545971 1.425761 3.444351 3.444386 0.000000 3.771859 3.771996 4.226756 1.954182 4.756295 7.129467 2.540163 1.418849 3.435328 3.435394 2.433940 0.000000 2.889279 4.769190 4.646549 4.674429 7.538471 2.913298 2.485072 3.857269 1.409574 2.815925 4.726608 4.714512 0.000000 4.769194 2.889294 4.646480 4.674581 7.538519 2.913294 2.485078 3.857288 2.815934 1.409566 4.726629 4.714560 2.461752 0.000000 4.693981 4.694034 2.935727 4.762012 1.949171 8.539552 3.845035 2.469544 4.720889 4.720945 1.415207 2.808182 6.062408 6.062448 0.000000 4.693594 4.693747 4.773901 2.896846 4.219784 8.523982 3.843002 2.472763 4.714625 4.714697 2.828174 1.408086 6.051528 6.051583 2.444389 0.000000 4.208268 4.208280 5.023652 5.049968 8.075590 1.955247 2.844081 4.340869 2.417489 2.417481 5.227520 5.214187 1.408766 1.408770 6.608967 6.596331 0.000000 5.089422 5.089518 4.255042 4.221786 2.887790 9.147007 4.347801 2.851011 5.238143 5.238204 2.448786 2.431257 6.621927 6.621972 1.411689 1.408473 7.191786 0.000000 2.977301 5.860892 5.368495 5.393460 8.234258 3.025490 3.469708 4.728909 2.179495 3.907631 5.534497 5.522600 1.091717 3.452468 6.824579 6.813065 2.183612 7.377050 0.000000 5.860896 2.977331 5.368387 5.393698 8.234334 3.025483 3.469715 4.728937 3.907641 2.179493 5.534528 5.522675 3.452468 1.091718 6.824641 6.813154 2.183616 7.377123 4.357745 0.000000 5.413748 5.413957 5.866606 2.986569 5.059966 9.233669 4.716095 3.459709 5.522659 5.522746 3.920902 2.176697 6.811731 6.811800 3.435212 1.092730 7.350035 2.173535 7.535006 7.535120 0.000000 6.017058 6.017176 5.108677 5.068906 2.961516 10.240230 5.441033 3.944239 6.306985 6.307055 3.438017 3.424320 7.698783 7.698836 2.173017 2.172612 8.285014 1.093232 8.427686 8.427773 2.504586 0.000000 C12H4Br6 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 0 623.5524000000004 AuxInfo=1/0/N:16,18,13,14,17,12,15,9,10,7,8,11,6,4,5,1,2,3/E:(3,4)(8,9)(16,17)/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/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s9;s10;s5s11;s12;s6s13s14;s15s16;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1623515 0.0796108 0.0765733 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= 6105 NPrTT= 28741 LenC2= 5860 LenP2D= 19823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 6.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.091243224971 -539.121391075492 -0.030147850521 -539.279066601702 -0.157675526211 -539.284753187194 -0.005686585491 -539.288006606865 -0.003253419671 -539.288290671849 -0.000284064984 -539.288373864405 -0.000083192556 -539.288374939051 -0.000001074646 -539.288375272276 -0.000000333224 -539.288375324176 -0.000000051900 -539.288375335762 -0.000000011586 -539.288375336491 -0.000000000729 -539.288375336568 -0.000000000076 -539.288375336594 -0.000000000026 -539.288375337 14 4.835156599233e+02 -3.258412859432e+03 1.216690445280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740708. IVT= 135298 IEndB= 135298 NGot= 2818572288 MDV= 2639538921 LenX= 2639538921 LenY= 2639500844 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571870 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612368. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 5.65D+02 9.00D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 9.07D+01 1.50D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 1.20D+00 1.66D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 2.98D-03 8.37D-03. 65 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 1.42D-06 1.39D-04. 22 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 2.81D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 4.71D-14 2.76D-08. 1 vectors produced by pass 7 Test12= 1.15D-14 1.45D-09 XBig12= 2.40D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.560 4.852 202.280 0.003 0.001 184.986 519.925 10.882 372.393 0.007 0.000 337.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.500S Fri Sep 1 03:39:10 2017 -9.99791 -9.99609 -9.99608 -9.99429 -9.99249 -9.99148 -9.97226 -9.97056 -9.95110 -9.95102 -9.95100 -9.94769 -0.85662 -0.83801 -0.79752 -0.79037 -0.78957 -0.77417 -0.75314 -0.74735 -0.72909 -0.69672 -0.68753 -0.67746 -0.60156 -0.57706 -0.56936 -0.55708 -0.50184 -0.47234 -0.47085 -0.46953 -0.43055 -0.42053 -0.41161 -0.41151 -0.40008 -0.38677 -0.38596 -0.36977 -0.35274 -0.35100 -0.34840 -0.32866 -0.31655 -0.31359 -0.29894 -0.28546 -0.27574 -0.27553 -0.27261 -0.27095 -0.26838 -0.26691 -0.25891 -0.24638 -0.23996 -0.23818 -0.23087 -0.09655 -0.08703 -0.08242 -0.08171 -0.08115 -0.07463 -0.06311 -0.04817 -0.04620 -0.03177 0.01408 0.01658 0.01877 0.03243 0.03326 0.03673 0.03989 0.04167 0.04798 0.05454 0.05652 0.05831 0.06208 0.06369 0.07326 0.07708 0.07712 0.08112 0.08382 0.09577 0.12603 0.14007 0.14194 0.15249 0.16181 0.17135 0.19915 0.20750 0.21011 0.22227 0.22861 0.24325 0.24368 0.28723 0.29840 0.30384 0.30812 0.31392 0.32076 0.32784 0.33037 0.33530 0.34273 0.34338 0.34537 0.34985 0.35059 0.35751 0.36101 0.36472 0.36746 0.37621 0.37807 0.37896 0.38252 0.38680 0.39189 0.39836 0.40893 0.41199 0.41553 0.42476 0.42717 0.43731 0.44608 0.45220 0.46601 0.46791 0.47450 0.48366 0.48800 0.49807 0.50219 0.51257 0.53082 0.53391 0.54229 0.54560 0.56379 0.56827 0.57436 0.58319 0.64448 0.66195 0.69805 0.71475 0.76466 0.76640 0.76657 0.79629 0.81263 0.84041 0.90452 0.92587 0.93015 0.94724 0.94977 0.98122 1.05252 1.06916 1.07157 1.13489 1.17179 1.19314 1.22668 1.33887 1.37245 6.99394 7.12171 8.00043 8.25140 8.40470 9.10569 22.22472 22.39175 22.50206 22.51831 22.54046 22.57192 22.62608 22.64036 22.64303 22.64823 22.75318 22.77183 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.075884 0.075880 0.112032 0.068502 0.075974 0.050618 0.393561 0.417210 -0.315757 -0.315766 -0.294676 -0.345581 -0.153772 -0.153776 -0.174649 -0.187414 -0.220186 -0.193528 0.279516 0.279517 0.262275 0.264137 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 18 Br Br Br Br Br Br C C C C C C C C C C C C 0.075884 0.075880 0.112032 0.068502 0.075974 0.050618 0.393561 0.417210 -0.315757 -0.315766 -0.294676 -0.345581 0.125745 0.125740 -0.174649 0.074861 -0.220186 0.070609 0.00000 2.12298988e-01 4.56567658e-01 1.63867064e-04 3.06559962e+02 4.85154697e+00 2.02280410e+02 2.72558975e-03 6.87592997e-04 1.84985925e+02 -3.3727 -0.0002 0.0002 0.0002 3.0365 4.5787 21.9374 22.6922 31.8407 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 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 21.8944 22.6888 31.8291 58.4866 59.9492 80.8381 86.4915 112.3912 127.0565 130.6417 131.1476 174.0998 179.2790 204.8697 220.7342 253.6670 282.7661 298.9902 334.5413 348.5415 401.1755 430.4548 460.4792 490.9234 507.9427 529.2383 575.7022 590.4244 679.6611 708.6189 721.5400 730.2384 740.0615 783.2371 812.8431 866.8882 877.4345 954.2298 972.4581 1036.7576 1081.3442 1097.9508 1134.0573 1157.5718 1180.7421 1245.0958 1326.7570 1328.5212 1349.6695 1354.6022 1395.7335 1444.9409 1530.4723 1536.1706 1559.8545 1572.6403 3166.6279 3185.5039 3187.0050 3189.1682 55.2158 50.4651 33.5910 36.0101 56.5038 7.4526 64.1241 41.6994 18.7594 37.1383 15.2779 40.9065 4.4772 66.0290 74.9976 7.4143 7.2000 10.2430 10.5204 8.0559 7.0475 5.6994 8.5997 10.2055 5.0757 4.9138 3.8504 5.8178 9.4794 10.2149 9.2549 6.5455 8.5868 7.7164 1.3320 1.4576 1.3721 1.3501 8.8374 6.5518 9.1529 2.2516 1.6366 1.8131 1.6963 2.2909 4.1126 8.9576 3.7212 4.2629 2.3730 4.0156 9.7503 7.1194 8.5410 9.5736 1.0887 1.0978 1.0931 1.0940 0.0156 0.0153 0.0201 0.0726 0.1196 0.0287 0.2826 0.3103 0.1784 0.3735 0.1548 0.7305 0.0848 1.6328 2.1530 0.2811 0.3392 0.5395 0.6937 0.5766 0.6683 0.6222 1.0744 1.4491 0.7716 0.8109 0.7519 1.1949 2.5800 3.0221 2.8389 2.0565 2.7709 2.7890 0.5185 0.6454 0.6224 0.7243 4.9240 4.1492 6.3057 1.5992 1.2401 1.4314 1.3934 2.0925 4.2653 9.3149 3.9938 4.6087 2.7237 4.9397 13.4561 9.8986 12.2441 13.9504 6.4320 6.5632 6.5418 6.5556 0.0313 0.0019 0.0915 0.0001 0.0977 0.7517 0.0015 0.0009 0.1019 0.0467 0.0023 0.0441 0.0002 0.0076 0.0110 2.2910 0.0698 3.1430 5.1165 6.7654 13.2484 5.2094 6.2504 4.6038 0.1145 4.1774 22.1071 0.5549 25.9061 64.0105 23.0726 2.5325 0.0000 76.5353 35.2206 25.1733 0.0002 0.0461 24.1500 30.1707 1.6944 21.5311 18.2371 48.1121 23.5333 5.5237 34.8925 14.3037 55.8436 33.7223 131.8066 25.9638 101.6748 21.3881 56.2221 54.2480 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