Gaussian 09 GINC-KIMIK2081 CBGUSER 000025254 EM64L-G09RevD.01 29-Apr-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 139.95749999999998 0 1 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26139.inp" -scrdir="/scratch/" chk=000025254.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 000025254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 3 4 5 7 6 8 9 10 11 12 13 14 15 16 17 1.9505 1.5437 1.5324 1.5332 1.0979 1.5231 1.0943 1.097 1.0941 1.0942 1.0956 1.0942 1.0953 1.0945 1.095 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 8 1 1 1 2 2 10 2 2 2 12 12 13 3 3 3 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 6 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 111.221 111.2374 108.4639 108.8123 108.8812 108.1476 113.6311 110.7087 109.9911 106.6171 108.858 106.7551 111.332 105.8987 106.3511 111.6734 112.134 109.1257 110.6883 111.4524 111.2975 106.9503 107.9463 108.3311 111.0849 109.9662 111.6696 107.9925 108.6776 107.3053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 9 6 8 9 6 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 179.6981 -60.3603 57.3812 58.2294 178.171 -64.0875 -60.5902 59.3514 177.0929 60.3516 178.4935 -58.6687 -176.7745 -58.6326 64.2052 -59.1118 59.0301 -178.1321 175.5538 -65.5498 55.5061 52.6898 171.5862 -67.3579 -65.437 53.4594 174.5152 53.462 172.9542 -68.0395 -68.7723 50.7199 169.7262 176.403 -64.1047 54.9016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 1653 NPrTT= 7770 LenC2= 1645 LenP2D= 6209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.41D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00329 0.00378 0.00429 0.03548 0.03632 0.04236 0.04826 0.04964 0.05267 0.05457 0.05477 0.05564 0.05620 0.05689 0.08647 0.12091 0.12981 0.15962 0.15987 0.16000 0.16003 0.16007 0.16075 0.16274 0.17464 0.17919 0.18620 0.22858 0.24197 0.29244 0.29441 0.30105 0.32622 0.33940 0.34019 0.34171 0.34227 0.34280 0.34294 0.34353 0.34375 0.34498 0.34593 0.36591 RFO step: Lambda=-5.25967856D-08. 1 2 0.00081759 0.00000042 0.00000037 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.86299 2.93032 2.90419 2.93751 2.09535 2.91814 2.09144 2.09816 2.08100 2.08383 2.08952 2.08564 2.09194 2.09101 2.08846 2.08870 1.95884 1.95568 1.89341 1.87592 1.88825 1.88954 1.98786 1.89431 1.89799 1.90220 1.91585 1.86134 1.96828 1.80774 1.82112 1.96326 1.96443 1.92806 1.94643 1.92991 1.93753 1.87835 1.88750 1.88169 1.93472 1.93383 1.95727 1.87799 1.88236 1.87451 -3.00752 -0.88529 1.13318 1.16299 -2.99797 -0.97950 -0.92210 1.20013 -3.06458 1.17737 -3.06903 -0.87736 -2.94786 -0.91107 1.28060 -0.91107 1.12572 -2.96580 -3.10509 -1.01574 1.07200 1.01821 3.10756 -1.08789 -1.01773 1.07162 -3.12383 0.99563 3.07946 -1.10936 -1.12222 0.96161 3.05598 3.12832 -1.07104 1.02333 -0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00079 -0.00010 0.00006 -0.00005 0.00004 -0.00010 0.00003 0.00005 0.00004 0.00007 0.00003 0.00007 0.00003 0.00005 0.00004 0.00002 0.00005 0.00011 0.00001 -0.00022 -0.00012 0.00017 -0.00008 -0.00003 0.00003 -0.00003 0.00004 0.00008 0.00027 0.00013 0.00009 -0.00021 -0.00027 0.00004 0.00020 0.00002 -0.00012 0.00000 -0.00008 -0.00003 -0.00007 -0.00009 -0.00008 0.00010 0.00003 0.00013 0.00035 0.00024 0.00034 0.00052 0.00041 0.00051 0.00024 0.00013 0.00023 -0.00051 -0.00030 -0.00063 -0.00049 -0.00029 -0.00061 -0.00047 -0.00027 -0.00060 -0.00109 -0.00094 -0.00104 -0.00107 -0.00093 -0.00102 -0.00090 -0.00076 -0.00085 0.00007 0.00009 0.00014 0.00018 0.00020 0.00025 0.00008 0.00010 0.00015 0.00002 0.00010 0.00007 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 0.00004 -0.00002 -0.00006 -0.00002 0.00012 -0.00003 0.00005 -0.00017 0.00006 -0.00004 0.00000 -0.00003 0.00007 0.00006 -0.00001 -0.00009 -0.00007 -0.00005 -0.00004 -0.00003 0.00009 0.00008 0.00001 0.00000 -0.00008 0.00001 0.00009 -0.00003 -0.00001 0.00017 -0.00009 -0.00003 -0.00003 0.00000 0.00035 0.00040 0.00031 0.00051 0.00056 0.00047 0.00054 0.00059 0.00050 -0.00006 -0.00018 -0.00002 -0.00014 -0.00026 -0.00010 -0.00024 -0.00036 -0.00020 -0.00018 -0.00016 -0.00025 -0.00019 -0.00017 -0.00025 -0.00016 -0.00013 -0.00022 0.00075 0.00081 0.00086 0.00075 0.00081 0.00087 0.00083 0.00089 0.00095 -0.00076 0.00000 0.00013 -0.00006 0.00007 -0.00007 0.00001 0.00004 0.00000 0.00005 -0.00002 0.00005 0.00006 0.00003 -0.00002 0.00000 0.00017 0.00008 0.00006 -0.00039 -0.00006 0.00013 -0.00008 -0.00007 0.00010 0.00003 0.00003 -0.00001 0.00021 0.00008 0.00005 -0.00023 -0.00018 0.00013 0.00021 0.00002 -0.00020 0.00001 0.00000 -0.00005 -0.00008 0.00007 -0.00018 0.00007 -0.00001 0.00014 0.00070 0.00064 0.00064 0.00103 0.00097 0.00097 0.00078 0.00072 0.00072 -0.00056 -0.00048 -0.00065 -0.00063 -0.00055 -0.00071 -0.00071 -0.00063 -0.00080 -0.00127 -0.00110 -0.00128 -0.00126 -0.00109 -0.00128 -0.00106 -0.00089 -0.00107 0.00081 0.00089 0.00100 0.00093 0.00101 0.00112 0.00091 0.00099 0.00110 3.86223 2.93032 2.90432 2.93745 2.09542 2.91807 2.09145 2.09821 2.08100 2.08387 2.08950 2.08569 2.09200 2.09105 2.08844 2.08869 1.95901 1.95576 1.89347 1.87553 1.88819 1.88967 1.98778 1.89425 1.89810 1.90223 1.91588 1.86132 1.96849 1.80782 1.82117 1.96302 1.96425 1.92819 1.94664 1.92993 1.93733 1.87836 1.88751 1.88164 1.93463 1.93390 1.95709 1.87806 1.88235 1.87465 -3.00682 -0.88466 1.13382 1.16402 -2.99700 -0.97853 -0.92132 1.20085 -3.06386 1.17680 -3.06951 -0.87801 -2.94849 -0.91161 1.27989 -0.91178 1.12509 -2.96660 -3.10636 -1.01684 1.07071 1.01694 3.10647 -1.08917 -1.01879 1.07073 -3.12491 0.99645 3.08035 -1.10835 -1.12129 0.96262 3.05710 3.12923 -1.07005 1.02443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.002806 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097410e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 3 4 5 7 6 8 9 10 11 12 13 14 15 16 17 2.0442 1.5507 1.5368 1.5545 1.1088 1.5442 1.1067 1.1103 1.1012 1.1027 1.1057 1.1037 1.107 1.1065 1.1052 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 6 6 8 1 1 1 2 2 10 2 2 2 12 12 13 3 3 3 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 6 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 112.2335 112.0524 108.4842 107.4823 108.1886 108.2625 113.8958 108.5362 108.7471 108.9883 109.7701 106.6467 112.7741 103.576 104.3422 112.4863 112.5535 110.4697 111.522 110.5755 111.0122 107.6215 108.1459 107.813 110.8512 110.8 112.1433 107.6009 107.8511 107.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 6 8 9 6 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -172.3182 -50.7236 64.9263 66.6343 -171.7711 -56.1212 -52.8323 68.7624 -175.5878 67.4582 -175.8423 -50.2691 -168.8998 -52.2003 73.3729 -52.2004 64.4991 -169.9278 -177.9084 -58.1974 61.421 58.3391 178.0501 -62.3315 -58.3119 61.3992 -178.9825 57.0455 176.4401 -63.5614 -64.2983 55.0964 175.0949 179.2394 -61.366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.95749999999998 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.885676 0.000000 3.260198 1.543720 0.000000 1.950512 1.532352 2.538435 0.000000 4.261477 1.533228 2.539406 2.492817 0.000000 4.643811 2.566694 1.523109 3.913079 3.038367 0.000000 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6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21082 0.76792 1.22580 1.10460 1.34122 0.43319 0.30790 0.53825 0.03037 0.02567 0.02754 1.17434 0.81416 0.72900 0.51866 0.83731 0.86902 0.91332 -0.03288 0.05262 0.13703 1.17426 0.81424 0.72597 0.59722 0.87675 0.89536 0.90201 0.05965 0.13862 0.15462 1.17442 0.81407 0.72644 0.82379 0.85256 0.81061 0.95226 0.12778 0.16889 0.28917 1.17422 0.81432 0.72581 0.69281 0.91393 0.88598 0.92433 0.20856 0.15790 0.23115 1.17421 0.81435 0.72588 0.67830 0.88325 0.92450 0.91773 0.14434 0.23043 0.22176 0.51873 0.24661 0.51725 0.25471 0.51827 0.28359 0.51507 0.20070 0.51396 0.20894 0.51496 0.26986 0.51476 0.24507 0.51388 0.27174 0.51521 0.27077 0.51513 0.26406 0.51753 0.26090 -1.7488 -1.5079 -0.3179 2.3309 -54.1361 -47.5407 -48.1150 -2.6124 -0.4394 0.1567 -4.2055 2.3899 1.8156 -2.6124 -0.4394 0.1567 -71.8901 -19.5052 -4.5910 -16.3554 -11.1503 -1.3300 -20.5071 -8.4136 0.1070 1.1608 -1052.2646 -390.5131 -102.4852 -48.0096 -3.9017 -53.6936 -6.7239 -10.7462 -0.9752 -221.8373 -188.1937 -84.9913 0.4307 2.3563 -19.0412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.995470 0.000000 3.469167 1.550658 0.000000 2.044206 1.536830 2.563168 0.000000 4.364422 1.554465 2.575058 2.492697 0.000000 4.771119 2.594046 1.544214 3.950026 3.173665 0.000000 3.062688 1.108812 2.173533 2.157577 2.173955 2.773913 0.000000 2.906185 2.172689 1.106742 2.721227 3.514277 2.172932 2.547197 0.000000 3.959483 2.178068 1.110300 2.838414 2.774543 2.185689 3.085342 1.778111 0.000000 2.539349 2.206599 3.533352 1.101220 2.695343 4.789184 2.555584 3.768954 3.822269 0.000000 2.551770 2.208575 2.777311 1.102713 2.874092 4.274710 3.094566 2.943181 2.612350 1.810523 0.000000 4.593174 2.213621 3.541436 2.736599 1.105727 4.156840 2.520681 4.362239 3.804579 2.473147 3.254533 0.000000 5.176532 2.200078 2.818039 3.467441 1.103675 2.832941 2.525462 3.852663 3.102299 3.724418 3.877569 1.783145 0.000000 4.746550 2.208137 2.851607 2.762744 1.107005 3.594246 3.104406 3.809252 2.597140 3.036220 2.702316 1.791792 1.786356 0.000000 4.790920 2.840720 2.196673 4.225938 3.552737 1.106516 2.566029 2.550969 3.110388 4.955456 4.786256 4.355169 3.148520 4.232670 0.000000 5.344361 3.546737 2.195006 4.748043 4.176769 1.105166 3.779784 2.490065 2.543790 5.683831 4.923536 5.204613 3.840654 4.432807 1.784750 0.000000 5.533052 2.910036 2.211997 4.358526 2.907026 1.105290 3.174465 3.108851 2.546545 5.066608 4.631771 3.888375 2.259842 3.248560 1.787698 1.781489 0.000000 3.9083880 0.9867507 0.8274948 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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1653 NPrTT= 7770 LenC2= 1645 LenP2D= 6181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.72D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -210.034564296890 -210.082929326195 -0.048365029304 -210.220624287981 -0.137694961787 -210.221048140807 -0.000423852826 -210.222391876463 -0.001343735656 -210.222409351320 -0.000017474857 -210.222412201043 -0.000002849724 -210.222412261966 -0.000000060923 -210.222412263958 -0.000000001992 -210.222412264118 -0.000000000160 -210.222412264132 -0.000000000014 -210.222412264133 -0.000000000001 -210.222412264 12 2.004737379535e+02 -9.427221925372e+02 3.014944237306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7022405. IVT= 40247 IEndB= 40247 NGot= 402653184 MDV= 396535097 LenX= 396535097 LenY= 396527767 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= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.88030641e-01 -5.93237441e-01 -1.25090388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019893863 0.018710625 0.005065285 -0.001585325 0.005486095 -0.008062188 -0.001540327 0.000635414 0.004014348 -0.011599486 -0.013719270 0.000300432 0.001319279 -0.004237453 0.001634376 -0.004866108 -0.000003433 -0.001785243 0.001885726 0.001887960 0.006790456 0.008233016 0.003115423 0.000816700 0.002146808 -0.002327262 -0.008062677 0.002244044 -0.004278100 0.002487444 -0.001276336 -0.000193001 -0.005788402 0.002861469 -0.006681479 0.002058240 -0.005491608 0.001080290 0.001962533 -0.001602626 -0.000915084 -0.007152026 -0.001380160 0.000294321 0.007569828 -0.003445533 0.005961117 -0.001382252 -0.005796695 -0.004816162 -0.000466853 0.019893863 0.006012475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -210.227264301771 -210.227270843766 -0.000006541995 -210.227270829533 0.000000014232 -210.227270858407 -0.000000028873 -210.227270859384 -0.000000000977 -210.227270859472 -0.000000000088 -210.227270859481 -0.000000000009 -210.227270859 7 2.001562276677e+02 -9.348870901455e+02 2.977585865174e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7021986. IVT= 40247 IEndB= 40247 NGot= 402653184 MDV= 396535097 LenX= 396535097 LenY= 396527767 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= 3486 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 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 -9.949415 -9.917782 -9.895815 -9.894329 -9.884944 -0.761046 -0.715711 -0.663530 -0.611588 -0.567036 -0.509124 -0.424896 -0.405385 -0.400620 -0.369005 -0.362385 -0.341640 -0.325532 -0.311665 -0.300815 -0.285739 -0.284660 -0.236720 -0.234398 -0.050869 0.038146 0.042637 0.055671 0.095808 0.103758 0.106087 0.124094 0.126553 0.142694 0.149964 0.166080 0.172966 0.179412 0.191507 0.198839 0.209983 0.216030 0.220092 0.256773 0.271035 0.285867 0.309023 0.315293 0.320477 0.344841 0.369253 0.381987 0.420634 0.434511 0.444373 0.462147 0.468070 0.478355 0.491805 0.521782 0.536957 0.753971 0.861719 0.921717 0.954039 0.985902 1.036361 1.043980 1.057533 1.082763 1.105153 1.122303 1.139850 1.178732 1.208356 1.297953 1.351193 6.425494 22.458623 22.578718 22.601405 22.649668 22.662108 15.958416 15.959502 15.957097 15.958501 15.957676 1.077299 0.923072 1.323489 1.301864 1.340818 1.208147 0.951222 0.981549 0.952264 0.968613 1.010575 1.044738 1.083671 1.036404 1.282366 1.145845 1.149955 0.756351 0.748679 1.292221 0.359358 0.295159 0.517528 0.997909 0.878297 0.898281 0.879205 1.114067 1.125971 1.071721 1.040149 1.043342 1.245801 0.920513 0.983623 1.207625 1.116893 1.209376 1.320129 1.077934 1.495133 1.619550 1.372886 1.592359 1.496971 1.701275 1.403861 1.845038 1.890661 2.096959 1.375264 1.870270 1.729472 1.751746 1.368588 1.618826 2.263750 3.027022 3.199302 3.065368 3.063918 2.806668 2.615701 2.751281 2.599001 2.544131 2.585079 2.631759 2.566762 2.617798 2.699364 2.680927 3.077352 57.411738 57.403543 57.396024 57.382692 57.374611 2.001562276677D+02 PT368.100S 2017-04-29T12:12:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C H H H H H H H H H H H -0.013272 -0.012576 -0.338720 -0.739999 -0.729000 -0.714761 0.234656 0.228046 0.198139 0.284233 0.277106 0.215184 0.240172 0.214384 0.214019 0.220818 0.221572 0.00000 -0.76105 -0.71571 -0.66353 -0.61159 -0.56704 -0.50912 -0.42490 -0.40539 -0.40062 -0.36901 -0.36238 -0.34164 -0.32553 -0.31166 -0.30082 -0.28574 -0.28466 -0.23672 -0.23440 -0.05087 0.03815 0.04264 0.05567 0.09581 0.10376 0.10609 0.12409 0.12655 0.14269 0.14996 0.16608 0.17297 0.17941 0.19151 0.19884 0.20998 0.21603 0.22009 0.25677 0.27104 0.28587 0.30902 0.31529 0.32048 0.34484 0.36925 0.38199 0.42063 0.43451 0.44437 0.46215 0.46807 0.47836 0.49180 0.52178 0.53696 0.75397 0.86172 0.92172 0.95404 0.98590 1.03636 1.04398 1.05753 1.08276 1.10515 1.12230 1.13985 1.17873 1.20836 1.29795 1.35119 6.42549 22.45862 22.57872 22.60141 22.64967 22.66211 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 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 -9.94941 -9.91778 -9.89582 -9.89433 -9.88494 -0.76105 -0.71571 -0.66353 -0.61159 -0.56704 -0.50912 -0.42490 -0.40539 -0.40062 -0.36901 -0.36238 -0.34164 -0.32553 -0.31166 -0.30082 -0.28574 -0.28466 -0.23672 -0.23440 -0.05087 0.03815 0.04264 0.05567 0.09581 0.10376 0.10609 0.12409 0.12655 0.14269 0.14996 0.16608 0.17297 0.17941 0.19151 0.19884 0.20998 0.21603 0.22009 0.25677 0.27104 0.28587 0.30902 0.31529 0.32048 0.34484 0.36925 0.38199 0.42063 0.43451 0.44437 0.46215 0.46807 0.47836 0.49180 0.52178 0.53696 0.75397 0.86172 0.92172 0.95404 0.98590 1.03636 1.04398 1.05753 1.08276 1.10515 1.12230 1.13985 1.17873 1.20836 1.29795 1.35119 6.42549 22.45862 22.57872 22.60141 22.64967 22.66211 0.00002 -0.00018 -0.00027 0.00008 -0.00011 0.30093 0.43571 0.15372 0.23939 -0.09298 0.04499 -0.04195 -0.05649 -0.04350 -0.06803 0.02904 -0.00822 0.03580 0.04522 0.00642 0.00190 -0.02006 -0.00053 -0.00013 -0.17765 0.02011 -0.01644 0.01622 -0.04036 0.01827 -0.03161 -0.02893 -0.01207 -0.04113 -0.00374 -0.01212 -0.02001 -0.04159 0.01250 -0.01137 -0.03003 0.02539 0.03647 0.00092 0.02289 0.02073 -0.01279 0.04612 -0.04240 -0.08118 0.00164 -0.11296 0.11468 -0.00672 -0.00100 0.01279 0.00827 0.04523 -0.03048 -0.03753 -0.00037 -0.10094 0.01010 0.01361 -0.05341 0.04794 0.00291 0.00053 0.03826 -0.01096 -0.02233 -0.00837 0.01461 -0.05328 0.00796 0.05945 0.00109 -2.20052 0.01820 -0.00233 0.01898 -0.00948 -0.02486 0.00178 0.00021 0.00101 -0.00029 0.00015 0.17084 0.27665 0.11176 0.19074 -0.08194 0.04231 -0.04277 -0.06924 -0.04635 -0.08791 0.03505 -0.01217 0.04803 0.07414 0.00646 0.00942 -0.02803 -0.01848 -0.00264 -0.45637 0.06101 -0.06900 0.12115 -0.09915 -0.04667 0.02020 -0.13992 -0.05871 -0.21690 -0.02378 -0.03678 -0.00879 -0.15199 -0.02448 0.08715 -0.14334 0.18448 0.04648 0.11648 0.03632 0.02123 -0.01810 0.20998 -0.28209 -0.39381 0.21982 -0.85208 0.44355 -0.06980 0.31659 -0.04194 0.15462 0.20283 0.10604 0.21021 -0.38975 -0.34711 0.24708 0.05914 -0.27783 0.07221 -0.02172 0.05827 0.12048 0.04210 0.06927 0.04587 -0.10859 -0.13546 -0.10580 0.16043 -0.06727 3.45608 -0.07244 0.05400 -0.01129 0.04838 0.03819 -0.00046 0.00018 0.00000 0.00008 0.00006 -0.04490 -0.02909 0.00213 0.03334 -0.01314 0.00783 -0.03518 -0.03338 -0.10530 -0.18422 0.07651 -0.00358 0.12073 0.18292 -0.09242 -0.01933 -0.15111 0.48813 0.24310 0.28759 0.07389 -0.00367 -0.21249 0.04285 0.06148 -0.03953 -0.01938 -0.02568 -0.01157 -0.01916 -0.00136 -0.02864 -0.01062 -0.02816 0.10239 0.06817 0.02916 -0.02303 -0.06485 0.01352 -0.02631 0.04402 0.04677 -0.26634 0.05437 0.09188 -0.34252 0.20793 -0.00085 0.26566 0.14229 0.23818 -0.39904 -0.18890 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21292 0.76708 1.20140 1.13595 1.31656 0.43683 0.36478 0.53185 0.03146 0.02632 0.02926 1.17437 0.81417 0.72896 0.53129 0.83066 0.86195 0.91202 -0.04237 0.04222 0.15186 1.17431 0.81427 0.72469 0.61661 0.87391 0.88836 0.89103 0.07008 0.12550 0.14556 1.17453 0.81407 0.73089 0.82715 0.83370 0.79977 0.93073 0.12095 0.20070 0.26001 1.17426 0.81433 0.72459 0.70037 0.90886 0.87506 0.91766 0.21688 0.15795 0.22091 1.17425 0.81438 0.72460 0.68914 0.87706 0.91650 0.90911 0.15243 0.22904 0.21745 0.51342 0.25909 0.51187 0.26621 0.51288 0.30024 0.51145 0.21094 0.51010 0.22070 0.51071 0.27176 0.51064 0.25667 0.50925 0.28057 0.51021 0.27540 0.51063 0.26858 0.51250 0.27499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C H H H H H H H H H H H -0.054411 -0.005130 -0.324321 -0.692491 -0.710870 -0.703973 0.227486 0.221914 0.186879 0.277609 0.269206 0.217526 0.232699 0.210181 0.214386 0.220793 0.212515 0.00000 -7.89568953e-01 -6.31440619e-01 -2.29016095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0069 -1.6050 -0.5821 2.6348 -54.6640 -47.7461 -48.3917 -2.7134 -1.0588 0.0514 -4.3967 2.5211 1.8756 -2.7134 -1.0588 0.0514 -79.1896 -20.1982 -14.0987 -18.3230 -10.6911 -5.3456 -21.4783 -7.7392 -2.6255 1.2514 -1110.3715 -404.2290 -116.6790 -47.1051 -31.2429 -54.5885 -18.4996 -37.4619 -11.8602 -233.7930 -200.7470 -88.2784 -2.1384 -5.3693 -18.0137 0 -210.2272709 8.234E-9 2.355E-5 -3.2688728,1.8744023,1.3944705,-2.0173491,-0.7872277,0.0382152 C01 [X(C5H11Br1)] -0.789569 -0.6314406 -0.2290161 @ -0.000043764 -0.000073141 -0.000023945 -0.000051922 0.000041628 -0.000009949 -0.000034635 -0.000002021 0.000006666 0.000049598 -0.000005814 0.000033192 0.000058295 -0.000029383 0.000028985 0.000006535 0.000026481 -0.000031971 0.000001245 0.000003266 0.000020663 0.000013456 -0.000008911 -0.000000670 0.000002784 0.000007549 -0.000019336 -0.000010859 0.000003710 0.000031569 -0.000001075 0.000008901 -0.000002801 -0.000017214 0.000000952 -0.000004903 -0.000011829 0.000006750 0.000004908 -0.000004207 0.000010218 -0.000014332 0.000008960 0.000010267 0.000001240 0.000014349 0.000001060 -0.000011726 0.000020284 -0.000001512 -0.000007589 139.95749999999998 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000025254 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 139.95749999999998 0 1 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22489.inp" -scrdir="/scratch/" chk=000025254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000341 0.000082 0.021513 0.005745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.290273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 226.7449991767 83 183 83 24 24 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.995469 0.000000 3.469167 1.550658 0.000000 2.044206 1.536830 2.563168 0.000000 4.364422 1.554465 2.575059 2.492698 0.000000 4.771119 2.594046 1.544214 3.950027 3.173666 0.000000 3.062687 1.108812 2.173533 2.157577 2.173956 2.773913 0.000000 2.906184 2.172689 1.106742 2.721227 3.514277 2.172933 2.547197 0.000000 3.959483 2.178067 1.110299 2.838414 2.774543 2.185689 3.085341 1.778112 0.000000 2.539350 2.206599 3.533352 1.101220 2.695343 4.789184 2.555584 3.768954 3.822269 0.000000 2.551770 2.208575 2.777311 1.102714 2.874092 4.274710 3.094566 2.943180 2.612350 1.810523 0.000000 4.593174 2.213621 3.541436 2.736599 1.105727 4.156840 2.520681 4.362239 3.804579 2.473146 3.254533 0.000000 5.176532 2.200078 2.818039 3.467440 1.103674 2.832942 2.525462 3.852663 3.102298 3.724417 3.877569 1.783145 0.000000 4.746550 2.208137 2.851608 2.762744 1.107005 3.594246 3.104407 3.809252 2.597140 3.036220 2.702317 1.791793 1.786356 0.000000 4.790920 2.840721 2.196673 4.225938 3.552738 1.106517 2.566029 2.550969 3.110388 4.955456 4.786256 4.355169 3.148520 4.232671 0.000000 5.344360 3.546737 2.195006 4.748042 4.176769 1.105166 3.779784 2.490064 2.543789 5.683830 4.923535 5.204613 3.840654 4.432806 1.784751 0.000000 5.533052 2.910036 2.211998 4.358527 2.907026 1.105290 3.174466 3.108852 2.546544 5.066608 4.631771 3.888376 2.259843 3.248560 1.787698 1.781489 0.000000 C5H11Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,5,3,4,2,1/rA:17BrCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 3.9083873 0.9867509 0.8274948 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= 1653 NPrTT= 7770 LenC2= 1645 LenP2D= 6181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.72D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -210.054267179736 -210.095471616118 -0.041204436381 -210.224850678993 -0.129379062876 -210.225363095942 -0.000512416949 -210.227259195868 -0.001896099926 -210.227286840379 -0.000027644511 -210.227290291577 -0.000003451198 -210.227290392198 -0.000000100621 -210.227290396108 -0.000000003910 -210.227290396359 -0.000000000250 -210.227290396372 -0.000000000013 -210.227290396371 0.000000000001 -210.227290396 12 2.001561115372e+02 -9.348868287044e+02 2.977584275941e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7022126. IVT= 40387 IEndB= 40387 NGot= 402653184 MDV= 396534957 LenX= 396534957 LenY= 396527627 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= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652927 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7017610. 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= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.62D-15 1.85D-09 XBig12= 8.72D+01 4.61D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.62D-15 1.85D-09 XBig12= 1.03D+01 1.20D+00. 51 vectors produced by pass 2 Test12= 2.62D-15 1.85D-09 XBig12= 2.38D-02 1.85D-02. 50 vectors produced by pass 3 Test12= 2.62D-15 1.85D-09 XBig12= 2.49D-06 1.68D-04. 18 vectors produced by pass 4 Test12= 2.62D-15 1.85D-09 XBig12= 5.74D-11 7.84D-07. 2 vectors produced by pass 5 Test12= 2.62D-15 1.85D-09 XBig12= 1.22D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 223 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.372 -9.936 67.815 -2.226 1.997 51.988 126.858 -26.072 104.658 -7.318 5.626 84.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255S 2017-04-29T12:13:58.000+02:00 -9.94942 -9.91779 -9.89582 -9.89433 -9.88494 -0.76105 -0.71572 -0.66353 -0.61159 -0.56704 -0.50913 -0.42490 -0.40539 -0.40062 -0.36901 -0.36239 -0.34164 -0.32554 -0.31167 -0.30082 -0.28574 -0.28466 -0.23674 -0.23440 -0.05087 0.03818 0.04262 0.05566 0.09581 0.10375 0.10608 0.12410 0.12655 0.14269 0.14996 0.16608 0.17296 0.17942 0.19151 0.19883 0.20999 0.21603 0.22008 0.25677 0.27103 0.28587 0.30901 0.31529 0.32047 0.34484 0.36926 0.38200 0.42064 0.43451 0.44437 0.46220 0.46808 0.47835 0.49182 0.52182 0.53695 0.75395 0.86172 0.92171 0.95404 0.98591 1.03635 1.04398 1.05752 1.08276 1.10515 1.12231 1.13985 1.17874 1.20836 1.29793 1.35120 6.42544 22.45862 22.57872 22.60140 22.64966 22.66210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C H H H H H H H H H H H -0.054444 -0.005169 -0.324499 -0.692425 -0.710937 -0.703776 0.227524 0.221946 0.186929 0.277594 0.269201 0.217545 0.232716 0.210210 0.214344 0.220762 0.212479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br C C C C C -0.054444 0.222355 0.084377 -0.145630 -0.050467 -0.056192 0.00000 -9.17766219e-01 4.67206238e-01 1.18796210e-01 8.63724934e+01 -9.93620106e+00 6.78152256e+01 -2.22600691e+00 1.99719721e+00 5.19876767e+01 -16.5806 -4.0672 -0.0005 -0.0004 -0.0002 11.3073 65.4231 95.1255 160.3085 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 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 65.4075 95.0884 160.3083 194.8987 225.6169 267.0027 299.0359 394.9168 447.0311 616.4002 756.0690 788.0726 866.8095 922.3184 966.8010 981.5334 1048.9387 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