Gaussian 09 GINC-KIMIK2021 CBGUSER 000224845 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.3560999999999 0 1 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25195.inp" -scrdir="/scratch/" chk=000224845.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 6 8 11 13 21 13 7 8 15 9 10 13 16 11 17 12 18 14 14 19 20 1.9849 1.963 1.7249 1.3699 0.999 1.2034 1.5009 1.5246 1.1231 1.4038 1.4033 1.5163 1.1234 1.3946 1.0912 1.3991 1.0903 1.398 1.3971 1.0907 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 1 1 7 7 8 6 6 9 2 2 2 6 6 13 7 7 11 7 7 12 3 3 9 10 10 14 4 4 5 11 11 12 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 15 8 15 15 9 10 10 6 13 16 13 16 16 11 17 17 12 18 18 9 14 14 14 19 19 5 8 8 12 20 20 112.7685 109.5925 107.4738 104.5518 112.9794 111.5761 110.2427 120.7731 119.1856 120.0411 109.8735 106.8527 106.1883 111.1563 112.0381 110.4805 118.5755 121.029 120.3901 120.1595 120.2946 119.545 118.8444 118.8908 122.2648 120.4834 119.764 119.7526 121.7365 108.5592 129.7032 118.4738 120.6301 120.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 10 10 6 6 9 9 2 2 6 6 16 16 7 7 17 17 7 7 18 18 3 3 9 9 10 10 19 19 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 5 8 9 10 9 10 9 10 2 13 16 2 13 16 2 13 16 11 17 11 17 12 18 12 18 4 5 4 5 4 5 3 14 3 14 14 19 14 19 12 20 12 20 11 20 11 20 0.2294 -179.4364 57.9364 -122.201 -61.8739 117.9886 173.2482 -6.8892 179.5817 61.519 -62.6341 -59.3979 -177.4607 58.3862 66.201 -51.8617 -176.0148 179.3273 -1.5184 -0.5342 178.6202 -179.4402 0.2268 0.4234 -179.9096 101.5975 -78.033 -138.5281 41.8413 -13.4963 166.8731 -179.7738 0.3104 1.0662 -178.8496 -0.0733 179.912 -179.7429 0.2425 -179.8832 0.0139 0.0326 179.9296 -0.1532 179.95 179.8614 -0.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24594 LenC2= 4650 LenP2D= 15761. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.18D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00499 0.00806 0.01557 0.02026 0.02066 0.02075 0.02096 0.02113 0.02118 0.02128 0.02131 0.02143 0.03390 0.04378 0.04474 0.06144 0.06207 0.11058 0.11832 0.12876 0.14853 0.15895 0.15962 0.16000 0.16003 0.16009 0.17526 0.18861 0.21830 0.22053 0.22919 0.23521 0.24641 0.24932 0.24998 0.25712 0.26160 0.29331 0.31002 0.31274 0.31492 0.32093 0.33405 0.34719 0.34742 0.34794 0.34910 0.41670 0.41805 0.44911 0.45810 0.46119 0.47280 0.48129 0.50142 0.99885 RFO step: Lambda=-2.77598651D-07. 1 2 3 0.00153767 0.00000115 0.00000000 0.00000075 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.95791 3.88578 3.44340 2.62972 1.88158 2.35653 2.84019 2.88333 2.08038 2.68266 2.67894 2.88415 2.07545 2.65212 2.06766 2.66751 2.07060 2.66454 2.66999 2.06852 2.06663 1.91830 1.89881 1.80729 1.77930 2.06127 1.96616 1.92197 2.12214 2.07549 2.08552 1.90192 1.82679 1.81901 1.96667 1.99575 1.93919 2.07686 2.11416 2.09209 2.10151 2.08772 2.09395 2.07450 2.07400 2.13469 2.10264 2.09598 2.08456 2.16407 1.92360 2.19544 2.06512 2.10348 2.11459 0.01896 -3.10976 1.34635 -1.78545 -0.70501 2.44637 -2.97738 0.17400 -3.10257 1.16103 -1.07537 -1.00312 -3.02271 1.02407 1.28932 -0.73027 -2.96668 -3.14038 -0.01219 -0.00864 3.11955 3.14074 -0.00488 0.00873 -3.13689 1.64759 -1.48084 -2.57141 0.58335 -0.30571 2.84904 -3.13830 0.00396 0.01652 -3.12440 -0.00397 3.13719 -3.14152 -0.00036 -3.14013 -0.00027 0.00079 3.14065 -0.00081 -3.14066 3.14121 0.00137 -0.00005 -0.00006 0.00016 0.00015 0.00004 0.00028 -0.00001 0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00006 0.00000 -0.00008 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00038 -0.00051 -0.00008 0.00025 0.00005 0.00009 0.00015 0.00031 -0.00007 -0.00009 0.00004 0.00022 -0.00005 0.00006 0.00004 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00015 0.00012 0.00020 0.00020 -0.00025 -0.00012 -0.00005 -0.00001 -0.00002 0.00002 -0.00004 0.00014 0.00025 -0.00015 -0.00006 -0.00009 0.00012 -0.00004 -0.00008 -0.00008 0.00003 0.00005 0.00007 0.00011 -0.00018 0.00002 0.00005 -0.00007 0.00000 0.00001 0.00000 0.00009 -0.00004 -0.00005 -0.00012 -0.00045 -0.00031 -0.00020 -0.00051 -0.00040 -0.00006 0.00005 -0.00011 -0.00017 0.00014 0.00005 -0.00001 0.00030 -0.00041 -0.00047 -0.00016 -0.00009 -0.00026 -0.00020 -0.00037 0.00019 0.00008 0.00030 0.00019 0.00123 0.00090 0.00119 0.00086 0.00090 0.00057 0.00003 0.00001 0.00020 0.00018 -0.00020 -0.00014 -0.00010 -0.00003 0.00006 0.00000 0.00008 0.00002 0.00001 0.00008 -0.00005 0.00001 0.00001 -0.00017 0.00041 0.00016 0.00004 0.00019 -0.00014 -0.00013 0.00002 -0.00005 0.00008 -0.00017 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00050 -0.00002 0.00000 0.00007 0.00005 0.00013 -0.00023 0.00004 -0.00007 0.00004 -0.00004 0.00030 0.00027 -0.00040 0.00003 -0.00008 -0.00007 0.00007 0.00000 -0.00002 -0.00003 0.00005 -0.00008 -0.00001 0.00009 0.00001 0.00009 -0.00010 -0.00015 0.00007 0.00007 -0.00005 0.00008 -0.00003 -0.00004 0.00006 0.00268 0.00217 0.00266 0.00215 0.00282 0.00231 -0.00013 -0.00024 0.00020 -0.00013 -0.00024 0.00020 -0.00013 -0.00024 0.00021 0.00003 0.00001 0.00054 0.00053 -0.00041 0.00017 -0.00091 -0.00033 -0.00026 -0.00015 -0.00032 -0.00022 -0.00070 -0.00059 -0.00019 -0.00001 -0.00018 0.00000 0.00074 0.00037 0.00017 -0.00020 0.00002 0.00022 -0.00016 0.00004 -0.00021 -0.00041 0.00016 -0.00004 -0.00038 -0.00068 0.00033 0.00042 0.00009 0.00028 0.00000 0.00018 -0.00005 -0.00014 0.00011 0.00005 -0.00003 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00065 0.00010 0.00021 0.00027 -0.00020 0.00002 -0.00028 0.00003 -0.00009 0.00006 -0.00008 0.00044 0.00053 -0.00054 -0.00004 -0.00017 0.00005 0.00003 -0.00008 -0.00010 0.00001 0.00010 -0.00001 0.00010 -0.00009 0.00003 0.00014 -0.00017 -0.00015 0.00008 0.00007 0.00005 0.00003 -0.00008 -0.00017 -0.00039 0.00237 0.00197 0.00215 0.00175 0.00276 0.00236 -0.00024 -0.00042 0.00034 -0.00008 -0.00025 0.00051 -0.00053 -0.00071 0.00005 -0.00006 -0.00024 0.00034 0.00016 -0.00022 0.00025 -0.00061 -0.00014 0.00097 0.00075 0.00087 0.00064 0.00021 -0.00002 -0.00016 0.00000 0.00002 0.00018 0.00054 0.00023 0.00007 -0.00024 0.00008 0.00022 -0.00008 0.00006 -0.00019 -0.00033 0.00011 -0.00002 3.95754 3.88510 3.44373 2.63014 1.88167 2.35682 2.84020 2.88351 2.08033 2.68252 2.67905 2.88420 2.07542 2.65219 2.06771 2.66750 2.07060 2.66454 2.67002 2.06853 2.06666 1.91764 1.89891 1.80749 1.77957 2.06107 1.96617 1.92168 2.12217 2.07540 2.08559 1.90184 1.82723 1.81953 1.96613 1.99571 1.93902 2.07691 2.11419 2.09201 2.10141 2.08772 2.09405 2.07449 2.07410 2.13460 2.10268 2.09612 2.08439 2.16392 1.92368 2.19550 2.06517 2.10351 2.11451 0.01879 -3.11014 1.34871 -1.78349 -0.70286 2.44812 -2.97462 0.17636 -3.10281 1.16062 -1.07503 -1.00320 -3.02296 1.02457 1.28878 -0.73098 -2.96663 -3.14044 -0.01244 -0.00830 3.11971 3.14052 -0.00463 0.00812 -3.13703 1.64856 -1.48009 -2.57054 0.58399 -0.30551 2.84903 -3.13846 0.00396 0.01654 -3.12422 -0.00343 3.13742 -3.14145 -0.00060 -3.14004 -0.00005 0.00072 3.14071 -0.00101 -3.14099 3.14132 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000041 0.005359 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344242e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 6 8 11 13 21 13 7 8 15 9 10 13 16 11 17 12 18 14 14 19 20 2.0944 2.0563 1.8222 1.3916 0.9957 1.247 1.503 1.5258 1.1009 1.4196 1.4176 1.5262 1.0983 1.4034 1.0942 1.4116 1.0957 1.41 1.4129 1.0946 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 13 1 1 1 7 7 8 6 6 9 2 2 2 6 6 13 7 7 11 7 7 12 3 3 9 10 10 14 4 4 5 11 11 12 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 15 8 15 15 9 10 10 6 13 16 13 16 16 11 17 17 12 18 18 9 14 14 14 19 19 5 8 8 12 20 20 109.9103 108.7936 103.5499 101.9461 118.1019 112.6525 110.1205 121.5894 118.9167 119.4916 108.972 104.6673 104.2214 112.6821 114.3481 111.1075 118.9951 121.1324 119.8681 120.4075 119.6175 119.9747 118.8599 118.8313 122.3088 120.4726 120.0907 119.4367 123.992 110.2141 125.7893 118.3225 120.5203 121.1571 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 10 10 6 6 9 9 2 2 6 6 16 16 7 7 17 17 7 7 18 18 3 3 9 9 10 10 19 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 5 8 9 10 9 10 9 10 2 13 16 2 13 16 2 13 16 11 17 11 17 12 18 12 18 4 5 4 5 4 5 3 14 3 14 14 19 14 19 12 20 12 20 11 20 11 1.0861 -178.1761 77.14 -102.2988 -40.3944 140.1668 -170.5915 9.9696 -177.7639 66.5224 -61.6144 -57.4748 -173.1885 58.6747 73.8724 -41.8413 -169.9781 -179.9307 -0.6986 -0.495 178.7371 179.9511 -0.2798 0.5003 -179.7306 94.3998 -84.8461 -147.3309 33.4233 -17.516 163.2381 -179.8116 0.2269 0.9464 -179.0151 -0.2275 179.7477 -179.9958 -0.0206 -179.9161 -0.0156 0.0455 179.946 -0.0465 -179.9463 179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.3560999999999 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664218 0.000000 5.653670 6.054539 0.000000 3.860138 3.543224 7.347360 0.000000 3.561972 3.436776 7.957406 2.249180 0.000000 1.984855 2.865747 5.214332 3.569043 2.992715 0.000000 2.861855 3.230584 3.990954 4.777983 4.438855 1.500883 0.000000 2.842777 1.962987 5.598316 2.344794 2.465480 1.524608 2.522648 0.000000 3.298214 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-0.00004 0.00005 0.00002 0.01011 -0.00698 -0.00663 0.01215 -0.01042 0.00703 -0.00423 0.02397 0.01420 0.04533 -0.05889 0.03654 -0.05294 -0.02621 0.03415 -0.01671 0.00777 -0.00072 0.02222 0.04780 -0.01543 0.00921 -0.01640 0.00611 -0.07570 0.04368 0.03203 -0.04956 -0.01231 -0.00420 0.00169 0.02590 0.00266 -0.01185 0.00840 -0.03394 0.01190 0.00186 -0.01432 -0.05446 -0.01331 0.07657 -0.27361 -0.24525 0.89664 -0.47125 0.01430 0.23494 0.39459 0.78047 0.15750 -0.30659 -0.14992 -0.11501 -0.14286 0.03627 0.09474 -0.50661 0.00445 0.07416 -0.08213 0.39532 0.62778 -0.20507 -0.13260 0.13198 -0.04590 -0.06093 -0.05760 0.16568 -0.00501 0.22948 0.23574 0.21190 0.42450 -0.09506 0.00380 0.10683 0.13895 -0.05111 -0.34957 0.16367 -0.10412 -0.05525 0.14098 -0.22260 -0.07720 -0.15613 0.12572 -0.08343 -0.27099 -0.06243 -0.23026 -0.14578 0.18963 -0.03822 0.04069 -0.08014 -0.07774 0.04648 -0.02507 0.01290 -0.09082 0.04735 -0.02578 0.06447 1.05025 -0.27113 -0.85679 0.02759 0.87665 -1.03757 -0.67109 -0.33167 -0.45614 -0.64148 -0.49625 -0.08755 0.19219 0.05045 0.05960 0.33805 0.10288 -0.38407 -0.33324 0.28244 0.20728 -0.02365 0.36920 -0.27021 -0.00524 0.00419 0.00333 -0.01621 0.15887 -0.02408 -0.01939 0.02300 -0.04004 0.01695 -0.05310 0.03958 -0.01720 0.00847 -0.00389 -0.00164 0.00441 -0.00261 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21538 0.76864 1.35938 1.27904 1.01663 0.52040 0.45437 0.24472 0.02555 0.02850 0.02135 1.21574 0.77194 1.36555 1.29414 0.99223 0.51855 0.45018 0.21975 0.02300 0.02723 0.02189 0.74381 1.22405 0.97438 1.00985 1.08780 0.92600 1.79859 1.78811 1.80228 0.22722 0.22792 0.22753 0.87540 0.74375 0.91568 0.84671 0.62911 0.95959 1.13232 0.85942 0.95281 0.87734 1.05751 1.15100 1.25469 0.26492 0.35337 0.49269 1.13247 0.85919 0.97726 0.82958 1.22800 1.15370 1.02617 0.34701 0.28491 0.32764 1.17446 0.81390 0.71467 0.86860 0.90777 0.91520 0.74393 0.14561 0.37403 0.08198 1.17436 0.81396 0.75712 0.33885 0.88225 0.93168 0.79097 -0.20189 -0.31608 0.18294 1.17446 0.81393 0.72335 0.78470 0.87891 0.93388 0.76289 0.13209 0.29443 0.06093 1.17431 0.81394 0.74962 0.52412 0.90612 0.94454 0.79065 0.00495 0.18310 0.19770 1.17436 0.81402 0.75389 0.55048 0.92036 0.93275 0.77572 0.11517 0.17455 0.22424 1.17437 0.81393 0.75404 0.62237 0.92203 0.83857 0.83809 0.00446 -0.05316 0.24207 1.17439 0.81411 0.75756 0.50897 0.91967 0.93908 0.76140 0.00708 0.08653 0.22524 1.17457 0.81394 0.80729 0.18120 0.90926 0.81068 0.75157 0.10316 0.04982 0.14652 1.17436 0.81406 0.75403 0.52152 0.94345 0.90499 0.77975 0.16172 -0.03763 0.21840 0.49933 0.14887 0.49630 0.14769 0.51217 0.21576 0.51703 0.23725 0.51669 0.24366 0.51314 0.22560 0.46735 0.14333 0.3330 -0.4108 0.6066 0.8048 -98.5069 -103.7001 -112.1374 -13.8002 0.4992 -2.0115 6.2746 1.0814 -7.3559 -13.8002 0.4992 -2.0115 -33.2329 -53.4454 15.8047 6.5012 8.7219 16.6676 -1.1308 -11.9738 2.8329 1.9808 -3380.9249 -900.4248 -1066.1882 -474.7336 -14.8640 -197.8758 68.1987 -16.9265 40.9657 -801.0841 -859.1294 -341.7570 -3.2972 1.5011 -52.7738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.3560999999999 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800964 0.000000 6.055622 5.813440 0.000000 4.025938 3.528511 7.584750 0.000000 3.586862 3.510824 8.036500 2.330657 0.000000 2.094438 2.931940 5.333440 3.676762 2.952219 0.000000 2.945133 3.345118 4.108392 4.944801 4.407321 1.502965 0.000000 2.865686 2.056266 5.642945 2.394496 2.471942 1.525792 2.597565 0.000000 3.586168 3.701787 2.785432 5.299022 5.344128 2.551366 1.419602 3.096404 0.000000 3.836302 4.175359 4.619992 6.127311 5.162083 2.515767 1.417632 3.790498 2.450798 0.000000 4.787317 4.715847 1.822171 6.674371 6.672564 3.824259 2.432371 4.455480 1.403444 2.797821 0.000000 4.990839 5.106217 4.101457 7.355233 6.543826 3.819564 2.455192 4.973321 2.831044 1.411587 2.423793 0.000000 3.260449 2.854275 7.142983 1.391587 1.247023 2.540354 3.926012 1.526229 4.584683 4.957197 5.957483 6.259997 0.000000 5.403750 5.351532 2.790419 7.606008 7.213356 4.348228 2.845644 5.259225 2.464374 2.451882 1.410014 1.412900 6.699743 0.000000 2.559915 3.217682 6.242536 4.001675 2.583961 1.100889 2.178386 2.166942 3.471394 2.629355 4.607397 4.036951 2.664180 4.863143 0.000000 3.050801 2.558140 5.150879 2.444497 3.329515 2.217211 2.932079 1.098283 2.923271 4.297431 4.272293 5.311958 2.177817 5.317254 3.108641 0.000000 3.546497 3.663613 2.900996 4.749157 5.255692 2.793848 2.195127 2.861715 1.094157 3.451103 2.167094 3.924915 4.303959 3.447057 3.856767 2.314366 0.000000 3.971088 4.451846 5.715705 6.250335 4.889984 2.710309 2.178438 4.060333 3.442854 1.095714 3.893535 2.176851 4.956179 3.442960 2.360768 4.776814 4.359008 0.000000 5.819761 5.929411 4.961636 8.274366 7.255567 4.692029 3.446589 5.906991 3.925657 2.177185 3.417510 1.094613 7.107563 2.171320 4.716209 6.334331 5.019499 2.507832 0.000000 6.433421 6.294735 2.918380 8.656487 8.299466 5.441833 3.939182 6.322385 3.450141 3.448745 2.179524 2.188874 7.777980 1.093612 5.937483 6.330910 4.340389 4.354099 2.516741 0.000000 4.625410 4.282520 8.575896 0.995687 2.429888 4.438003 5.795175 3.272096 6.247503 6.903673 7.631349 8.184168 1.967644 8.517978 4.587362 3.429897 5.727810 6.912584 9.060582 9.580474 0.000000 0.4087699 0.2422624 0.1870259 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 5050 NPrTT= 24594 LenC2= 4632 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.81D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -983.433976683895 -983.406737841929 0.027238841966 -983.605809002949 -0.199071161020 -983.547667551909 0.058141451040 -983.687090369323 -0.139422817413 -983.695344177773 -0.008253808450 -983.696353935261 -0.001009757488 -983.696421400241 -0.000067464980 -983.696429713573 -0.000008313332 -983.696430591181 -0.000000877608 -983.696430719971 -0.000000128789 -983.696430736868 -0.000000016897 -983.696430738708 -0.000000001840 -983.696430738804 -0.000000000096 -983.696430738814 -0.000000000010 -983.696430739 15 9.629338842102e+02 -4.055579067064e+03 1.233572492220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.31017746e-01 -1.61609929e-01 2.38669907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005694714 0.008828445 -0.018821909 0.002383642 -0.008764919 0.020630315 0.022763101 0.039672943 0.002573712 -0.009567292 0.028394400 0.006527324 -0.025789653 -0.061997737 -0.023060694 0.001412753 -0.022051604 0.010465521 -0.003839360 -0.003927838 -0.004174002 0.001894602 0.019695581 -0.014961992 -0.002560587 0.001386486 0.001498361 -0.002646265 -0.006643199 -0.001351210 -0.012988253 -0.019237075 -0.001325359 0.004544022 -0.009543463 0.002004685 0.019257203 0.044031406 0.017817967 0.007021059 -0.002885633 0.001753672 0.003079073 0.012474449 0.002792681 -0.005028368 -0.014213358 -0.001782337 -0.000460754 0.002134238 -0.000957157 -0.002644350 -0.002442530 -0.000572808 0.001755506 -0.002204314 0.000532767 0.002608513 0.000696540 0.000384653 0.004500123 -0.003402819 0.000025810 0.061997737 0.015008355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.711551878787 -983.711581093627 -0.000029214841 -983.711579830317 0.000001263311 -983.711581407288 -0.000001576972 -983.711581442078 -0.000000034790 -983.711581450215 -0.000000008137 -983.711581451227 -0.000000001013 -983.711581451247 -0.000000000020 -983.711581451274 -0.000000000027 -983.711581451 9 9.622204157702e+02 -4.022243766907e+03 1.217291497666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 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 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 -100.714634 -18.837105 -18.793492 -10.069854 -10.004599 -9.997278 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561.934951 9.622204157702D+02 PT1300.500S Fri Dec 1 19:35:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl O O C C C C C C C C C H H H H H H H 0.066043 0.099809 -0.007777 -0.396063 -0.165916 -0.740147 0.645857 -0.559574 -0.289047 -0.435549 -0.156782 -0.194028 0.252004 -0.234657 0.351798 0.356013 0.272065 0.245721 0.239655 0.261259 0.389315 0.00000 -9.99728 -9.98514 -9.95469 -9.94039 -9.93954 -9.93706 -9.93532 -9.19364 -7.01947 -7.00566 -7.00527 -1.04471 -0.96592 -0.83283 -0.80986 -0.77692 -0.75337 -0.71519 -0.69555 -0.69019 -0.64076 -0.58583 -0.56578 -0.54070 -0.50016 -0.48147 -0.45226 -0.44404 -0.43429 -0.43016 -0.41583 -0.40329 -0.39629 -0.38728 -0.36837 -0.36128 -0.34881 -0.34027 -0.33198 -0.30245 -0.30141 -0.28041 -0.27481 -0.26758 -0.26467 -0.26016 -0.25634 -0.24545 -0.23757 -0.12471 -0.10203 -0.06533 -0.05546 -0.02738 -0.02026 0.01056 0.02093 0.04061 0.05030 0.05590 0.05782 0.06233 0.07781 0.09074 0.10814 0.11020 0.11681 0.12183 0.13955 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0.01779 -0.00438 -0.00854 -0.01214 -0.02795 0.00158 0.00241 -0.00953 -0.03304 -0.00753 -0.05158 -0.03105 -0.16648 1.04032 -0.18985 0.00298 -0.11144 0.66059 -0.38730 0.39994 -0.32630 0.08484 -0.00630 -0.09059 -0.09471 -0.56153 -0.31168 0.17828 0.26155 -0.12597 -0.27311 0.46454 0.21413 0.02902 -0.22709 -0.00955 0.11649 -0.01089 -0.21979 0.02594 0.17221 0.26764 0.31326 -0.01932 -0.49652 0.03691 0.18400 0.22023 -0.31260 -0.00685 0.14611 0.34819 -0.17064 -0.00560 0.17944 0.06509 -0.03876 -0.37942 -0.01900 -0.13135 -0.18940 0.05831 -0.10737 0.11466 -0.14984 -0.14951 0.04368 0.02659 0.19423 -0.05435 0.00774 0.12339 0.02871 0.01511 -0.01889 -1.14791 0.03945 -0.30984 -0.56279 -0.64816 0.60574 -1.08803 -0.72813 0.42856 -0.52842 -0.57364 0.32522 0.15612 -0.00373 -0.19849 0.63066 0.03783 -0.15903 -0.24086 0.22165 -0.29923 -0.02642 0.31288 -0.31876 0.01816 -0.00316 0.00435 0.01503 -0.05229 -0.02430 -0.01915 0.03115 0.03390 0.02111 -0.05989 0.02877 -0.01558 0.01131 -0.00866 -0.00529 0.00080 -0.00465 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21781 0.76798 1.35009 1.32385 0.96270 0.53460 0.51482 0.23739 0.02736 0.03234 0.01934 1.21789 0.76797 1.36022 1.35765 0.91627 0.53215 0.52066 0.18900 0.02310 0.02923 0.01941 0.74384 1.22401 0.97470 1.01019 1.08925 0.92964 1.79831 1.78718 1.80197 0.22760 0.22848 0.22785 0.86746 0.72545 0.90823 0.87247 0.66632 0.96757 1.13237 0.85936 0.95629 0.88955 1.03648 1.14748 1.26044 0.24122 0.36958 0.49857 1.13256 0.85912 0.98043 0.85425 1.25871 1.09521 1.01563 0.38985 0.25678 0.35271 1.17454 0.81388 0.72449 0.83252 0.90692 0.93939 0.68933 0.12958 0.32150 0.12101 1.17438 0.81400 0.75718 0.36637 0.87964 0.92252 0.78873 -0.18356 -0.32135 0.18725 1.17453 0.81393 0.72913 0.77488 0.87427 0.96267 0.70832 0.11980 0.26480 0.11938 1.17434 0.81396 0.75117 0.54374 0.90517 0.94147 0.77854 -0.01951 0.17377 0.20450 1.17439 0.81405 0.75449 0.56227 0.91910 0.92856 0.76380 0.10992 0.15823 0.22149 1.17450 0.81393 0.74937 0.66320 0.90802 0.80409 0.82218 -0.02119 -0.04319 0.24091 1.17441 0.81414 0.75730 0.52196 0.91704 0.93202 0.75618 0.00822 0.09329 0.22843 1.17465 0.81395 0.80659 0.21134 0.88976 0.81099 0.72784 0.10555 0.03800 0.16018 1.17440 0.81408 0.75587 0.53593 0.94666 0.89564 0.76777 0.15942 -0.04065 0.22224 0.50589 0.14196 0.50595 0.14315 0.51147 0.23294 0.51395 0.24334 0.51406 0.24568 0.51060 0.22656 0.46987 0.13715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl O O C C C C C C C C C H H H H H H H 0.011724 0.066433 -0.050519 -0.391334 -0.195254 -0.653153 0.614834 -0.541710 -0.267145 -0.406275 -0.111822 -0.202987 0.261146 -0.231368 0.352147 0.350898 0.255597 0.242715 0.240255 0.262835 0.392983 0.00000 1.28840932e-01 -2.88408229e-01 1.32886280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3275 -0.7331 0.3378 0.8710 -96.4894 -105.0092 -113.6991 -14.5177 0.0060 -1.4123 8.5765 0.0567 -8.6332 -14.5177 0.0060 -1.4123 -44.7213 -67.9766 3.7241 12.1440 -4.2589 2.9477 -2.0868 -15.2818 -4.5737 2.7916 -3415.0567 -893.3920 -1152.7072 -446.0277 -45.8940 -164.8941 -58.8561 -55.5313 -85.2445 -847.7449 -907.2185 -371.8884 -42.2295 -17.7195 -41.5559 0 -983.7115815 7.567E-9 7.03E-5 6.3764007,0.0421673,-6.418568,-10.7935207,0.0044926,-1.0500056 C01 [X(C9H7Br2Cl1O2)] 0.1288409 -0.2884082 0.1328863 @ 0.000006719 -0.000017592 0.000045108 0.000012316 0.000004107 -0.000066084 0.000077859 0.000138160 0.000016639 -0.000041668 0.000195159 0.000017346 -0.000133280 -0.000229014 -0.000059912 -0.000001153 -0.000047972 -0.000120832 0.000017851 0.000086398 -0.000019094 -0.000007297 0.000052841 0.000162713 -0.000033412 -0.000036949 0.000029028 0.000004662 -0.000052288 0.000025316 -0.000066501 -0.000168300 -0.000022423 -0.000034041 -0.000009859 -0.000028078 0.000227483 0.000098387 0.000022492 0.000006925 0.000021605 -0.000001608 -0.000014864 0.000015596 0.000036888 -0.000006268 -0.000003965 -0.000024986 -0.000001777 0.000012409 -0.000009792 -0.000008748 0.000000770 -0.000000001 0.000013883 0.000001169 0.000005622 0.000005132 -0.000014905 0.000006070 -0.000023820 -0.000045759 -0.000014413 335.3560999999999 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000224845 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7Br2ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.3560999999999 0 1 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29793.inp" -scrdir="/scratch/" chk=000224845-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000091 0.067458 0.017043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.528183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.0202565903 164 366 164 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.3560999999999 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800965 0.000000 6.055622 5.813440 0.000000 4.025939 3.528511 7.584751 0.000000 3.586862 3.510824 8.036499 2.330657 0.000000 2.094437 2.931941 5.333441 3.676762 2.952218 0.000000 2.945133 3.345119 4.108393 4.944801 4.407321 1.502965 0.000000 2.865686 2.056266 5.642945 2.394496 2.471941 1.525793 2.597565 0.000000 3.586167 3.701788 2.785433 5.299022 5.344127 2.551366 1.419602 3.096404 0.000000 3.836302 4.175360 4.619992 6.127312 5.162083 2.515768 1.417632 3.790498 2.450799 0.000000 4.787317 4.715847 1.822171 6.674372 6.672564 3.824259 2.432372 4.455480 1.403444 2.797822 0.000000 4.990839 5.106218 4.101457 7.355234 6.543826 3.819564 2.455193 4.973322 2.831044 1.411587 2.423793 0.000000 3.260449 2.854275 7.142983 1.391587 1.247023 2.540354 3.926011 1.526228 4.584682 4.957197 5.957483 6.259997 0.000000 5.403749 5.351532 2.790419 7.606008 7.213355 4.348228 2.845644 5.259225 2.464375 2.451881 1.410014 1.412899 6.699742 0.000000 2.559915 3.217682 6.242537 4.001674 2.583960 1.100889 2.178386 2.166942 3.471395 2.629356 4.607398 4.036952 2.664179 4.863144 0.000000 3.050801 2.558140 5.150879 2.444497 3.329514 2.217212 2.932079 1.098283 2.923272 4.297432 4.272294 5.311959 2.177816 5.317254 3.108641 0.000000 3.546497 3.663613 2.900996 4.749157 5.255692 2.793848 2.195126 2.861716 1.094156 3.451103 2.167093 3.924915 4.303958 3.447057 3.856767 2.314366 0.000000 3.971089 4.451846 5.715706 6.250336 4.889984 2.710310 2.178438 4.060333 3.442855 1.095714 3.893536 2.176851 4.956180 3.442960 2.360769 4.776815 4.359008 0.000000 5.819761 5.929411 4.961637 8.274366 7.255566 4.692029 3.446589 5.906991 3.925658 2.177184 3.417510 1.094614 7.107563 2.171320 4.716209 6.334331 5.019499 2.507831 0.000000 6.433420 6.294735 2.918380 8.656487 8.299465 5.441833 3.939182 6.322385 3.450141 3.448745 2.179524 2.188873 7.777979 1.093612 5.937484 6.330910 4.340388 4.354099 2.516741 0.000000 4.625410 4.282520 8.575897 0.995687 2.429888 4.438003 5.795175 3.272096 6.247503 6.903674 7.631350 8.184169 1.967645 8.517978 4.587362 3.429897 5.727811 6.912584 9.060583 9.580474 0.000000 C9H7Br2ClO2 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 0 335.3560999999999 AuxInfo=1/0/N:12,10,14,9,7,11,6,8,13,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,14.1/rA:21BrBrClOO1CC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s1;s6;s2s6;s7;s7;s3s9;s10;s4s5s8;s11s12;s6;s8;s9;s10;s12;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4087699 0.2422624 0.1870259 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= 5050 NPrTT= 24594 LenC2= 4632 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.81D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -983.462866856752 -983.380715973055 0.082150883697 -983.601750625691 -0.221034652636 -983.425798135289 0.175952490402 -983.688805513012 -0.263007377722 -983.710355598421 -0.021550085410 -983.711474168182 -0.001118569761 -983.711598872330 -0.000124704148 -983.711630176142 -0.000031303812 -983.711632523209 -0.000002347067 -983.711632579798 -0.000000056589 -983.711632666362 -0.000000086563 -983.711632668601 -0.000000002239 -983.711632669066 -0.000000000465 -983.711632669084 -0.000000000019 -983.711632669096 -0.000000000012 -983.711632669 16 9.622204015733e+02 -4.022244115371e+03 1.217291824538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884707. IVT= 101512 IEndB= 101512 NGot= 939524096 MDV= 847885370 LenX= 847885370 LenY= 847858033 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789752. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 9.00D-15 1.52D-09 XBig12= 3.07D+02 6.78D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.00D-15 1.52D-09 XBig12= 8.96D+01 1.36D+00. 63 vectors produced by pass 2 Test12= 9.00D-15 1.52D-09 XBig12= 4.96D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 9.00D-15 1.52D-09 XBig12= 3.50D-04 2.09D-03. 57 vectors produced by pass 4 Test12= 9.00D-15 1.52D-09 XBig12= 8.95D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 9.00D-15 1.52D-09 XBig12= 1.49D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.52D-09 XBig12= 3.41D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.784 20.731 139.855 -3.867 -1.146 131.055 286.501 60.914 267.949 1.579 -6.555 278.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.200S Fri Dec 1 19:39:39 2017 -100.71461 -18.83711 -18.79349 -10.06985 -10.00460 -9.99728 -9.98513 -9.95469 -9.94039 -9.93954 -9.93706 -9.93532 -9.19362 -7.01945 -7.00564 -7.00525 -1.04471 -0.96592 -0.83283 -0.80985 -0.77691 -0.75337 -0.71519 -0.69555 -0.69019 -0.64076 -0.58583 -0.56578 -0.54070 -0.50016 -0.48147 -0.45226 -0.44404 -0.43429 -0.43016 -0.41583 -0.40328 -0.39629 -0.38728 -0.36837 -0.36128 -0.34881 -0.34027 -0.33198 -0.30245 -0.30140 -0.28041 -0.27481 -0.26758 -0.26467 -0.26017 -0.25635 -0.24545 -0.23756 -0.12471 -0.10203 -0.06533 -0.05545 -0.02738 -0.02026 0.01054 0.02094 0.04060 0.05029 0.05585 0.05785 0.06221 0.07780 0.09072 0.10813 0.11020 0.11681 0.12184 0.13954 0.15100 0.16456 0.17414 0.19088 0.20846 0.22432 0.23473 0.25203 0.26755 0.27704 0.28117 0.29989 0.31335 0.32659 0.33672 0.34016 0.34339 0.34662 0.35387 0.36642 0.37149 0.37945 0.38407 0.39452 0.40054 0.40652 0.40995 0.41704 0.42712 0.44182 0.45343 0.45902 0.47212 0.47519 0.47670 0.49495 0.50946 0.53644 0.55522 0.58153 0.59457 0.59630 0.61379 0.62237 0.64477 0.66620 0.67923 0.68652 0.74016 0.75812 0.78043 0.78191 0.81504 0.85831 0.86839 0.89523 0.90301 0.94424 0.94754 0.97730 1.01159 1.01972 1.05961 1.10987 1.13482 1.16104 1.22807 1.28676 1.30207 1.43420 1.54737 1.66972 5.82425 5.86505 5.89635 5.90819 7.34680 8.81178 22.26497 22.38570 22.48301 22.51175 22.55541 22.60075 22.63948 22.66733 22.75177 41.42823 41.50706 217.71118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl O O C C C C C C C C C H H H H H H H 0.011700 0.066458 -0.050471 -0.391339 -0.195250 -0.653170 0.614842 -0.541653 -0.267155 -0.406367 -0.111871 -0.202982 0.261120 -0.231368 0.352158 0.350909 0.255633 0.242749 0.240247 0.262827 0.392983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Cl O O C C C C C C C C C 0.011700 0.066458 -0.050471 0.001644 -0.195250 -0.301012 0.614842 -0.190744 -0.011522 -0.163617 -0.111871 0.037266 0.261120 0.031459 0.00000 -1.06021170e-01 -9.72049162e-02 3.10954237e-01 1.73783905e+02 2.07310668e+01 1.39854536e+02 -3.86747426e+00 -1.14602619e+00 1.31055279e+02 -5.9910 0.0019 0.0021 0.0024 3.2656 7.2315 18.4236 38.5859 49.2190 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 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