Gaussian 09 GINC-KIMIK2079 CBGUSER 000278280 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.99789999999985 0 1 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27137.inp" -scrdir="/scratch/" chk=000278280.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 14 14 14 12 6 11 7 11 13 14 13 7 9 10 9 12 13 15 12 16 17 18 19 20 21 1.904 1.3874 1.4656 1.3805 1.4708 1.3806 1.4535 1.205 1.4317 1.3739 1.3774 1.4214 1.3946 1.4897 1.0905 1.4141 1.09 1.0983 1.0983 1.0948 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 2 2 7 3 3 6 9 9 12 6 6 8 7 7 12 2 2 2 3 3 17 1 1 8 4 4 5 4 4 4 19 19 20 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 11 14 7 9 9 6 10 10 12 13 13 8 15 15 12 16 16 3 17 18 17 18 18 8 10 10 5 8 8 19 20 21 20 21 21 106.0421 106.1646 116.2915 109.8833 128.0545 122.062 109.9596 127.8739 122.166 121.43 117.6286 120.9367 116.1552 122.8625 120.9794 115.7466 122.1706 122.0828 107.9503 108.014 108.0019 107.7179 107.7275 117.1177 120.2378 117.3251 122.4334 122.0145 108.4111 129.5613 109.5323 109.6821 102.4567 110.7327 111.9583 112.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 11 11 7 7 7 14 14 13 13 13 2 2 9 9 2 2 7 7 3 3 6 6 12 12 13 13 9 9 13 13 9 9 12 12 7 7 16 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 6 6 11 11 11 7 7 11 11 11 13 13 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 7 9 3 17 18 6 10 2 17 18 5 8 19 20 21 3 10 3 10 8 15 8 15 12 16 12 16 6 15 6 15 1 10 1 10 4 5 4 5 1 8 1 8 0.061 179.918 -0.0141 116.2009 -116.2341 0.0766 -179.6758 -0.0389 -116.4468 116.36 1.0065 179.8082 61.0158 -60.708 -179.9916 -0.0897 179.6794 -179.9568 -0.1877 179.6828 -0.9391 -0.4759 178.9021 -179.9068 0.0433 0.3681 -179.6818 0.9599 -178.4308 -178.2538 2.3555 178.4593 -0.8163 -2.3529 178.3715 -46.6857 131.9964 134.0965 -47.2214 -179.1705 0.1251 0.8794 -179.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 24390 LenC2= 4387 LenP2D= 15307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.00D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00251 0.00993 0.01682 0.01787 0.01929 0.01958 0.01990 0.02030 0.02138 0.02168 0.02184 0.02546 0.06125 0.07349 0.10024 0.10150 0.10636 0.11469 0.11781 0.15842 0.16016 0.16035 0.16050 0.16766 0.18475 0.22306 0.23754 0.24081 0.24544 0.24802 0.24997 0.25174 0.26601 0.28596 0.32509 0.33548 0.33879 0.34247 0.34284 0.34454 0.34620 0.34768 0.34976 0.36248 0.37684 0.39415 0.40236 0.42644 0.44515 0.45485 0.47296 0.48153 0.48972 0.50171 0.59078 0.99280 RFO step: Lambda=-2.16327173D-08. 1 2 3 0.00148793 0.00000203 0.00000000 0.00000177 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.69625 2.67561 2.80813 2.65793 2.82490 2.66245 2.79593 2.36625 2.66802 2.62054 2.63443 2.71532 2.69576 2.82357 2.05974 2.68601 2.06217 2.08368 2.08458 2.08448 2.08442 2.07704 1.84420 1.84194 2.00560 1.92600 2.23322 2.12396 1.93483 2.22421 2.12414 2.07336 2.05567 2.15415 2.06910 2.13419 2.07989 2.04591 2.12104 2.11623 1.87755 1.90670 1.90694 1.89709 1.89666 1.97636 2.16056 1.99275 2.12988 2.12110 1.93440 2.22769 1.92569 1.92586 1.82802 1.90239 1.94053 1.94077 -0.01366 3.13027 0.02093 2.07731 -2.03507 0.01251 -3.13090 -0.02054 -2.08313 2.04210 -0.00022 3.14092 1.05461 -1.04869 -3.13882 0.00069 -3.13921 3.14012 0.00022 3.13928 -0.00248 0.00027 -3.14150 -3.14015 0.00211 -0.00055 -3.14147 -0.00039 3.14137 3.14157 0.00014 3.13987 0.00005 -0.00211 3.14125 -0.00579 3.13532 3.13619 -0.00589 -3.13956 0.00041 0.00137 3.14134 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00012 0.00006 -0.00015 -0.00028 0.00015 -0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00014 -0.00005 0.00000 -0.00004 -0.00001 -0.00007 0.00002 -0.00004 -0.00006 -0.00003 -0.00004 0.00003 0.00010 0.00003 0.00002 -0.00005 -0.00005 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00010 0.00009 -0.00002 -0.00011 -0.00010 0.00003 0.00000 0.00019 0.00007 -0.00001 -0.00006 0.00004 0.00000 -0.00004 -0.00011 -0.00010 -0.00013 0.00011 0.00009 0.00013 -0.00120 -0.00082 0.00188 0.00184 0.00194 0.00117 0.00094 -0.00187 -0.00174 -0.00200 0.00007 0.00029 0.00057 0.00057 0.00055 0.00001 0.00023 -0.00033 -0.00012 -0.00027 -0.00010 0.00015 0.00031 0.00021 0.00021 -0.00004 -0.00004 -0.00001 -0.00017 -0.00015 -0.00031 -0.00022 -0.00015 -0.00007 0.00000 0.00214 0.00237 0.00199 0.00223 0.00024 0.00017 0.00024 0.00017 -0.00003 -0.00002 0.00007 0.00001 -0.00005 -0.00007 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00005 0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00113 -0.00084 0.00175 0.00176 0.00173 0.00106 0.00085 -0.00173 -0.00168 -0.00173 -0.00004 -0.00014 0.00021 0.00023 0.00021 0.00004 0.00024 -0.00023 -0.00003 -0.00023 -0.00026 0.00009 0.00006 0.00017 0.00023 -0.00006 -0.00001 -0.00006 -0.00003 0.00014 0.00017 -0.00007 -0.00004 -0.00028 -0.00025 -0.00088 -0.00099 -0.00068 -0.00079 0.00013 0.00010 0.00007 0.00004 -0.00008 -0.00008 0.00019 0.00007 -0.00020 -0.00035 0.00021 -0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00011 -0.00003 0.00001 -0.00004 0.00000 -0.00011 0.00006 -0.00004 -0.00006 -0.00003 -0.00006 0.00004 0.00013 0.00004 0.00004 -0.00008 -0.00007 0.00000 0.00007 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00011 0.00010 -0.00005 -0.00015 -0.00010 0.00007 0.00003 0.00019 0.00004 0.00003 -0.00007 0.00009 0.00001 -0.00010 -0.00013 -0.00011 -0.00013 0.00011 0.00009 0.00014 -0.00232 -0.00166 0.00362 0.00360 0.00367 0.00223 0.00179 -0.00360 -0.00343 -0.00373 0.00003 0.00014 0.00079 0.00080 0.00076 0.00005 0.00046 -0.00056 -0.00015 -0.00049 -0.00036 0.00024 0.00037 0.00038 0.00044 -0.00010 -0.00004 -0.00007 -0.00020 -0.00001 -0.00014 -0.00029 -0.00019 -0.00035 -0.00025 0.00125 0.00138 0.00132 0.00144 0.00036 0.00027 0.00031 0.00021 3.69618 2.67553 2.80832 2.65800 2.82470 2.66210 2.79615 2.36623 2.66800 2.62056 2.63443 2.71525 2.69587 2.82355 2.05975 2.68596 2.06216 2.08357 2.08464 2.08444 2.08435 2.07701 1.84413 1.84199 2.00573 1.92604 2.23326 2.12388 1.93476 2.22421 2.12421 2.07340 2.05566 2.15413 2.06914 2.13414 2.07991 2.04593 2.12094 2.11632 1.87750 1.90655 1.90684 1.89716 1.89669 1.97655 2.16060 1.99278 2.12981 2.12119 1.93441 2.22759 1.92556 1.92575 1.82789 1.90250 1.94063 1.94092 -0.01598 3.12861 0.02455 2.08091 -2.03140 0.01474 -3.12911 -0.02413 -2.08656 2.03838 -0.00019 3.14107 1.05539 -1.04789 -3.13806 0.00075 -3.13874 3.13955 0.00006 3.13879 -0.00285 0.00051 -3.14113 -3.13977 0.00255 -0.00065 -3.14152 -0.00046 3.14117 3.14156 0.00000 3.13958 -0.00014 -0.00247 3.14101 -0.00453 3.13670 3.13751 -0.00444 -3.13920 0.00068 0.00167 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.004730 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101216e-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 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 14 14 14 12 6 11 7 11 13 14 13 7 9 10 9 12 13 15 12 16 17 18 19 20 21 1.956 1.4159 1.486 1.4065 1.4949 1.4089 1.4795 1.2522 1.4119 1.3867 1.3941 1.4369 1.4265 1.4942 1.09 1.4214 1.0913 1.1026 1.1031 1.1031 1.103 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 7 13 2 2 7 3 3 6 9 9 12 6 6 8 7 7 12 2 2 2 3 3 17 1 1 8 4 4 5 4 4 4 19 19 20 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 11 14 7 9 9 6 10 10 12 13 13 8 15 15 12 16 16 3 17 18 17 18 18 8 10 10 5 8 8 19 20 21 20 21 21 105.6647 105.5356 114.9123 110.3515 127.9542 121.6942 110.8573 127.4381 121.7045 118.795 117.7814 123.4235 118.5508 122.28 119.1692 117.2223 121.5269 121.2508 107.5759 109.246 109.2594 108.6951 108.6705 113.2372 123.7908 114.176 122.0331 121.53 110.833 127.637 110.334 110.3438 104.7376 108.999 111.1844 111.1982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 6 11 11 7 7 7 14 14 13 13 13 2 2 9 9 2 2 7 7 3 3 6 6 12 12 13 13 9 9 13 13 9 9 12 12 7 7 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 6 6 11 11 11 7 7 11 11 11 13 13 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 7 9 3 17 18 6 10 2 17 18 5 8 19 20 21 3 10 3 10 8 15 8 15 12 16 12 16 6 15 6 15 1 10 1 10 4 5 4 5 1 8 1 -0.7826 179.3515 1.1992 119.021 -116.6007 0.7167 -179.3872 -1.1767 -119.3546 117.0039 -0.0127 179.9616 60.4245 -60.0856 -179.8413 0.0397 -179.8632 179.9155 0.0125 179.8675 -0.1423 0.0152 -179.9946 -179.9173 0.1209 -0.0315 -179.9933 -0.0223 179.9872 179.9987 0.0082 179.9012 0.0028 -0.1211 179.9806 -0.3315 179.6408 179.6905 -0.3372 -179.8837 0.0237 0.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026565 0.000000 5.322300 2.374852 0.000000 4.241744 5.137114 6.167881 0.000000 3.127087 5.971548 6.459846 2.263148 0.000000 4.658419 1.387415 2.303258 4.092843 4.714896 0.000000 4.114460 2.307802 1.380492 4.880303 5.093478 1.431731 0.000000 2.871300 3.709903 4.125270 2.329020 2.440847 2.372617 2.761137 0.000000 4.212105 2.482392 3.604113 2.778502 3.538227 1.373851 2.454713 1.421369 0.000000 2.845464 3.613516 2.477452 4.690527 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0.04586 0.49758 0.29024 -0.07483 0.02277 -0.04413 -0.00025 0.00598 0.01089 -0.17657 0.00048 0.02313 -0.00781 -0.00069 0.00483 0.06131 0.00807 -0.00113 -0.00735 0.00000 0.00000 -0.00010 0.00000 -0.00002 0.00008 -0.00004 -0.00004 -0.00007 -0.00044 -0.00020 -0.00005 -0.00009 0.00010 0.00919 -0.00004 0.01731 -0.00348 0.00147 -0.02681 0.00441 0.08650 -0.06438 -0.03114 -0.03414 -0.06527 -0.00293 -0.00068 0.01356 -0.01865 0.02001 -0.04521 0.05918 0.12824 0.04128 0.06132 0.15988 -0.11007 0.03129 -0.00814 0.00838 0.00936 -0.01503 -0.12772 -0.01368 0.00064 -0.01554 0.01713 0.02231 -0.00463 -0.00542 0.00331 0.00087 -0.00566 -0.00052 0.00528 0.01674 0.00879 -0.02148 0.01232 -0.00291 -0.01610 0.02085 -0.02232 0.04017 0.05105 0.09100 0.00037 -0.06833 0.09602 0.03376 -0.02871 0.01821 -0.00136 0.03508 -0.01204 -0.05778 -0.00092 0.05920 0.04315 0.00344 0.03096 0.02707 0.02032 0.02571 0.06593 -0.05264 -0.03447 -0.01491 -0.01746 0.00465 0.01652 0.02389 0.00756 0.01447 0.00202 0.00869 -0.02573 -0.04568 -0.00982 0.00939 -0.01113 -0.01289 -0.03113 -0.03164 -0.04314 0.00945 -0.05345 0.09670 0.08158 0.02998 -0.15488 0.02676 -0.00159 0.01474 0.05934 -0.00315 -0.11852 0.18649 -0.04697 0.34838 0.02731 0.12464 0.06433 0.01538 -0.00287 0.20403 -0.11989 -0.06892 0.04064 0.97713 -0.83331 0.11442 -0.26779 -0.46335 -0.13661 0.03162 0.16931 0.12497 -0.01721 0.01179 0.00997 0.00720 0.00063 0.00039 0.02340 0.00079 -0.00648 0.00469 -0.00021 0.00313 0.00824 0.00181 0.00007 -0.00315 -0.00001 0.00000 -0.00044 -0.00035 0.00007 -0.00070 0.00017 0.00015 0.00039 0.00235 0.00094 0.00026 0.00048 -0.00070 0.00310 0.00021 -0.00904 -0.00280 0.00009 -0.00157 0.00098 0.00592 -0.00670 -0.00495 -0.00732 -0.02016 -0.00542 0.00065 -0.00360 -0.00402 0.01047 -0.01991 0.03395 0.07978 0.03293 0.04088 0.11774 -0.08786 0.02490 -0.00724 0.00678 0.01077 -0.01214 -0.11984 -0.00470 0.00267 0.00229 -0.00629 -0.01874 -0.01314 -0.02459 0.00844 0.00391 -0.01918 -0.02334 0.01949 0.14103 0.03007 -0.15766 0.02644 -0.01639 -0.15494 0.08103 -0.46021 0.29987 0.44997 1.18745 0.00462 -0.92984 1.22013 0.41294 -0.46606 0.66822 -0.01266 0.20723 -0.07485 -0.27997 -0.46865 0.51117 0.31762 -0.15615 -0.01333 0.20078 0.78234 0.63903 0.56896 -0.51636 -0.30588 0.28606 -0.41829 -0.40365 -0.14743 0.18894 -0.11524 0.23411 0.06980 0.25173 -0.31007 -0.52605 -0.21598 -0.40577 0.11260 0.07473 -0.26791 -0.23439 -0.11957 0.11001 -0.19061 -0.16679 -0.06843 0.24970 -0.34573 -0.01568 -0.40689 -0.05133 0.05046 0.02601 0.83262 -1.20395 -0.22713 -0.26712 -0.11270 -0.20543 -0.05739 -0.11393 0.10061 -0.37550 0.21730 0.11264 -0.05652 -1.83671 1.53340 -0.21925 0.37806 0.70123 0.21112 -0.02693 0.27754 -0.00304 -0.01143 -0.00064 0.05127 -0.02611 0.00099 0.00449 -0.11960 -0.00199 0.04036 -0.02225 0.00152 -0.01184 0.04205 0.00403 -0.00031 0.01281 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21353 0.79482 1.22029 1.09067 1.35875 0.38173 0.29190 0.53572 0.02065 0.01639 0.02037 1.13235 0.85930 0.95120 0.89799 0.95454 1.14654 1.33129 0.14703 0.36200 0.46239 1.13235 0.85930 0.95177 0.89705 1.04206 1.06577 1.32451 0.24785 0.25823 0.46054 1.13236 0.85932 0.95022 0.87881 1.07455 1.15332 1.21002 0.26426 0.33298 0.40696 1.13246 0.85919 0.97507 0.84168 1.19586 1.14111 1.07206 0.29770 0.34863 0.31292 1.17434 0.81393 0.77336 0.29089 0.89518 0.82811 0.85999 -0.07756 0.03654 0.20756 1.17436 0.81394 0.77719 0.28543 0.76604 0.96455 0.84660 -0.01218 -0.01639 0.19934 1.17424 0.81392 0.75126 0.39539 0.89517 0.91051 0.83616 -0.06035 -0.42248 0.19205 1.17428 0.81404 0.74639 0.55787 0.90443 0.94800 0.79827 0.08662 0.18682 0.22650 1.17427 0.81409 0.74694 0.51633 0.89585 0.94556 0.81637 0.02043 0.15826 0.22271 1.17459 0.81395 0.78017 0.61350 0.81410 0.66170 1.03398 0.05244 0.05266 0.22034 1.17441 0.81390 0.73379 0.76280 0.88015 0.85050 0.83658 0.13959 -0.02310 0.28040 1.17450 0.81381 0.80043 0.24938 0.92770 0.78459 0.78517 0.08959 0.14342 0.12943 1.17433 0.81433 0.75439 0.65985 0.70760 0.95751 0.98444 0.05769 0.19308 0.19599 0.50748 0.20636 0.50775 0.21247 0.51581 0.23883 0.51580 0.23896 0.51324 0.24292 0.51366 0.24621 0.51511 0.25226 2.1695 2.5148 1.0568 3.4853 -74.7828 -88.3238 -91.5569 -5.0130 -5.0956 -1.5674 10.1050 -3.4360 -6.6690 -5.0130 -5.0956 -1.5674 66.3721 69.6857 -7.6086 3.5406 77.3951 18.8297 24.4991 31.5575 -0.0237 4.6090 -2636.2086 -1351.8419 -174.0629 -90.4515 -79.5281 -136.6274 -3.2282 9.3156 0.0676 -686.2576 -521.7398 -264.7168 1.2155 1.3644 -37.3199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.132245 0.000000 5.360101 2.405083 0.000000 4.762024 5.029346 6.257452 0.000000 3.039781 6.193744 6.595280 2.323378 0.000000 4.739653 1.415873 2.320709 4.051677 4.881143 0.000000 4.162392 2.321306 1.406518 4.961285 5.188812 1.411857 0.000000 2.994080 3.785020 4.209264 2.390596 2.466875 2.427410 2.815900 0.000000 4.313176 2.518503 3.632812 2.665376 3.700918 1.386729 2.444100 1.436887 0.000000 2.850144 3.642958 2.511119 4.875638 4.468571 2.450629 1.394083 2.491237 2.873075 0.000000 6.471959 1.486000 1.494873 6.314194 7.151938 2.312807 2.310677 4.685067 3.674296 3.678801 0.000000 1.955974 4.188378 3.751515 3.744477 3.051087 2.786973 2.403462 1.426536 2.464611 1.421373 4.657877 0.000000 3.358793 5.026052 5.698892 1.408910 1.252164 3.777553 4.309471 1.494171 2.509698 3.877274 6.084042 2.572099 0.000000 5.634349 6.460339 7.733280 1.479545 2.700945 5.528962 6.423026 3.751044 4.143523 6.235700 7.778530 4.994637 2.435206 0.000000 5.179034 2.846323 4.494252 2.245179 3.941815 2.173821 3.442921 2.186171 1.089969 3.962984 4.230649 3.449449 2.690154 3.627472 0.000000 2.915659 4.494441 2.825894 5.869746 5.168962 3.445105 2.173767 3.481317 3.964315 1.091251 4.222979 2.195559 4.765027 7.176124 5.054233 0.000000 7.128057 2.122308 2.122998 6.937137 7.821456 3.049583 3.043955 5.379001 4.351757 4.350673 1.102636 5.350211 6.751891 8.382116 4.834084 4.817199 0.000000 7.099904 2.122839 2.123039 6.909885 7.793816 3.032643 3.027208 5.353070 4.330066 4.329357 1.103115 5.324488 6.724470 8.354492 4.814407 4.798049 1.841860 0.000000 5.621499 7.020889 8.151565 2.130733 2.683267 6.025341 6.816552 4.101749 4.660841 6.508669 8.286058 5.215317 2.726076 1.103059 4.255008 7.387394 8.989300 8.774931 0.000000 5.623900 7.017031 8.149642 2.130831 2.678939 6.022742 6.815088 4.099970 4.657667 6.508105 8.286859 5.214946 2.723720 1.103025 4.250471 7.387517 8.806415 8.964360 1.795996 0.000000 6.626959 6.586950 8.147078 2.055363 3.769647 5.857497 6.919368 4.445413 4.515099 6.926046 7.993544 5.790452 3.318751 1.099124 3.763047 7.925107 8.553627 8.527533 1.816883 1.817005 0.000000 0.6313712 0.3771704 0.2368570 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 24390 LenC2= 4380 LenP2D= 15230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.19D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -660.391957763887 -660.357665700660 0.034292063227 -660.511804448914 -0.154138748254 -660.530773331267 -0.018968882353 -660.589256654322 -0.058483323055 -660.591586102294 -0.002329447972 -660.591986786251 -0.000400683957 -660.592095757901 -0.000108971650 -660.592099013473 -0.000003255573 -660.592099183949 -0.000000170476 -660.592099215932 -0.000000031983 -660.592099219736 -0.000000003804 -660.592099219899 -0.000000000163 -660.592099219919 -0.000000000021 -660.592099219929 -0.000000000009 -660.592099220 15 6.495596553711e+02 -3.211969148973e+03 1.066201603298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.53527494e-01 9.89384233e-01 4.15786442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009338713 -0.019409780 0.002483003 0.002660863 0.015374117 -0.001351430 0.014168031 -0.010356817 0.001586940 0.012184689 0.010996926 0.011906965 -0.043355738 -0.037015409 -0.042637013 0.002782399 -0.018146993 0.001740010 -0.012562444 0.017752241 -0.002290419 -0.010494158 0.005706832 -0.003152702 -0.004321436 0.002684475 0.000644154 -0.001050102 -0.008075518 0.001174319 0.006844178 0.002796296 0.000008193 0.007978940 -0.002665600 -0.002951798 0.039501433 0.028402165 0.030753895 -0.001083033 0.005523102 0.003998156 -0.000097552 -0.000125150 0.000199858 0.000142131 -0.000743353 0.000393539 0.006824056 0.002648223 0.001498894 0.006891689 0.002424121 -0.001203624 -0.005916365 -0.002264904 0.000541759 -0.005428225 0.001792215 -0.004169929 -0.006330645 0.002702811 0.000827229 0.043355738 0.013401267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.604383988384 -660.604399978057 -0.000015989673 -660.604400064034 -0.000000085977 -660.604400036811 0.000000027223 -660.604400100827 -0.000000064017 -660.604400102297 -0.000000001470 -660.604400102383 -0.000000000086 -660.604400102413 -0.000000000030 -660.604400102427 -0.000000000014 -660.604400102 9 6.488248366599e+02 -3.187658974825e+03 1.054584794549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834906 -18.829322 -18.807996 -18.761381 -10.036026 -10.034037 -9.997450 -9.990232 -9.982397 -9.951803 -9.950837 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0.824158 0.829995 0.840362 0.876753 0.920633 0.933478 0.976247 0.993750 1.002034 1.043714 1.058005 1.061238 1.062534 1.100135 1.119765 1.163622 1.167849 1.232106 1.307774 1.389410 1.678719 1.719595 1.734711 1.752845 8.024293 22.230380 22.433301 22.466680 22.504099 22.544150 22.562244 22.649444 22.683115 22.756326 41.501340 41.511697 41.524417 41.563593 29.116244 29.116321 29.116190 29.116593 15.959587 15.956351 15.953653 15.953384 15.957512 15.958582 15.954600 15.953939 15.953597 2.309907 2.481105 2.815972 2.818082 1.487990 1.016149 1.683918 1.479150 1.709309 1.768301 1.760884 1.644818 1.888163 1.556560 1.199414 1.687656 1.588547 1.875797 1.286472 1.347811 1.544764 2.090491 1.052428 1.601973 1.533484 1.372502 2.220998 2.123779 1.911531 1.287173 2.148713 1.566928 1.188202 1.976788 1.374832 2.091608 1.853669 1.937326 1.583079 1.514409 2.145177 2.149756 2.236720 2.041499 0.696275 0.250108 0.924162 1.621462 1.392441 1.964473 1.183962 1.995548 1.310181 1.663461 1.740558 1.088829 2.335494 1.359018 1.921496 1.004095 1.523983 2.219940 1.199095 1.659488 1.583155 1.574548 1.794659 1.933155 1.262582 1.433707 1.300255 1.528325 1.977679 1.336686 2.227355 2.321933 2.249382 1.476441 1.634848 2.202394 1.782687 1.401607 1.866549 1.941026 1.465798 2.105143 1.068521 1.853732 1.537132 2.480114 2.664974 2.324787 2.935805 3.114934 2.034655 2.176622 2.715956 2.508287 2.664516 2.134683 2.480680 2.734788 2.509678 2.778921 2.726275 2.714367 2.636734 2.697719 2.822351 2.877082 2.678596 2.999946 2.879151 2.507159 2.638934 2.624706 2.983038 2.956844 2.793757 2.825940 3.080034 3.050270 2.808805 2.947867 5.094404 5.367236 5.500741 5.419576 3.527475 57.403331 57.396779 57.402546 57.390386 57.402065 57.394709 57.394271 57.399841 57.382176 105.847265 105.845314 105.839186 105.839699 6.488248366599D+02 PT1755.900S 2018-03-25T15:32:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O C C C C C C C C C H H H H H H H 0.055158 -0.244639 -0.239420 -0.262792 -0.176664 0.197658 0.201117 0.514141 -0.443212 -0.310811 -0.217432 -0.449003 0.101974 -0.499215 0.286153 0.279788 0.245361 0.245239 0.243842 0.240125 0.232632 0.00000 -10.03404 -9.99745 -9.99023 -9.98240 -9.95180 -9.95084 -9.93967 -9.93541 -1.05073 -1.00903 -0.96774 -0.93100 -0.82125 -0.76071 -0.72953 -0.69689 -0.66645 -0.63712 -0.59362 -0.58035 -0.53445 -0.49181 -0.48023 -0.47871 -0.46970 -0.43233 -0.42566 -0.42420 -0.40777 -0.39683 -0.38603 -0.37836 -0.36087 -0.35939 -0.33797 -0.33668 -0.33533 -0.31297 -0.30806 -0.26526 -0.26060 -0.25558 -0.23587 -0.21945 -0.20429 -0.09181 -0.05816 -0.05267 0.00021 0.00878 0.03005 0.04068 0.04520 0.05549 0.06017 0.07031 0.08822 0.09427 0.10171 0.13491 0.14682 0.16316 0.16575 0.17172 0.17421 0.17671 0.18987 0.21816 0.22068 0.22177 0.22604 0.22904 0.24334 0.26361 0.26808 0.27502 0.28421 0.29977 0.30899 0.31355 0.33276 0.34464 0.34824 0.36205 0.36874 0.38536 0.38713 0.39229 0.40388 0.41762 0.41932 0.42890 0.45349 0.45516 0.47002 0.47611 0.50732 0.50889 0.54247 0.56134 0.59095 0.60247 0.64271 0.69894 0.70396 0.72282 0.74135 0.75136 0.75951 0.78632 0.80529 0.81554 0.82416 0.83000 0.84036 0.87675 0.92063 0.93348 0.97625 0.99375 1.00203 1.04371 1.05800 1.06124 1.06253 1.10014 1.11976 1.16362 1.16785 1.23211 1.30777 1.38941 1.67872 1.71960 1.73471 1.75284 8.02429 22.23038 22.43330 22.46668 22.50410 22.54415 22.56224 22.64944 22.68311 22.75633 41.50134 41.51170 41.52442 41.56359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83491 -18.82932 -18.80800 -18.76138 -10.03603 -10.03404 -9.99745 -9.99023 -9.98240 -9.95180 -9.95084 -9.93967 -9.93541 -1.05073 -1.00903 -0.96774 -0.93100 -0.82125 -0.76071 -0.72953 -0.69689 -0.66645 -0.63712 -0.59362 -0.58035 -0.53445 -0.49181 -0.48023 -0.47871 -0.46970 -0.43233 -0.42566 -0.42420 -0.40777 -0.39683 -0.38603 -0.37836 -0.36087 -0.35939 -0.33797 -0.33668 -0.33533 -0.31297 -0.30806 -0.26526 -0.26060 -0.25558 -0.23587 -0.21945 -0.20429 -0.09181 -0.05816 -0.05267 0.00021 0.00878 0.03005 0.04068 0.04520 0.05549 0.06017 0.07031 0.08822 0.09427 0.10171 0.13491 0.14682 0.16316 0.16575 0.17172 0.17421 0.17671 0.18987 0.21816 0.22068 0.22177 0.22604 0.22904 0.24334 0.26361 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-1.62583 0.80051 0.67057 -0.67743 -0.08098 -0.21970 0.22807 0.01949 -0.00785 -0.07231 -0.06303 -0.03452 0.00080 0.01074 -0.11171 -0.01748 0.04783 -0.02522 0.01136 -0.01407 -0.02378 0.02637 0.00782 0.01494 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21562 0.78851 1.28126 1.02159 1.34794 0.42368 0.25726 0.54176 0.02296 0.01489 0.02105 1.13241 0.85925 0.95443 0.90952 0.94058 1.13156 1.33378 0.15921 0.36855 0.47051 1.13242 0.85924 0.95583 0.90838 1.03219 1.05178 1.31989 0.26148 0.26502 0.46565 1.13240 0.85930 0.94932 0.89576 1.06846 1.08353 1.26333 0.28978 0.28084 0.47985 1.13255 0.85911 0.97739 0.86221 1.16827 1.18805 1.01555 0.30350 0.33912 0.37915 1.17436 0.81394 0.77077 0.30697 0.89841 0.81729 0.85696 -0.07642 0.01084 0.20950 1.17440 0.81393 0.77701 0.30640 0.75801 0.96615 0.83661 -0.01246 -0.02000 0.20176 1.17430 0.81395 0.74721 0.46943 0.88667 0.89693 0.83207 -0.05946 -0.35020 0.21963 1.17431 0.81401 0.74647 0.58659 0.90066 0.95383 0.77916 0.04442 0.20661 0.22450 1.17430 0.81409 0.74843 0.52367 0.89184 0.94122 0.81020 -0.01232 0.16319 0.22618 1.17463 0.81397 0.77895 0.62330 0.80458 0.65660 1.02828 0.05570 0.05295 0.21259 1.17451 0.81392 0.73718 0.75857 0.87988 0.82570 0.81234 0.12759 -0.02485 0.26745 1.17459 0.81385 0.79995 0.24851 0.91739 0.79118 0.74385 0.06809 0.09247 0.17737 1.17437 0.81432 0.75200 0.66791 0.69202 0.95623 0.97928 0.06001 0.19362 0.20531 0.50430 0.18723 0.50677 0.21248 0.51366 0.24078 0.51366 0.24153 0.50963 0.24674 0.50961 0.24667 0.51317 0.25559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O C C C C C C C C C H H H H H H H 0.063475 -0.259808 -0.251889 -0.302564 -0.224903 0.217387 0.198174 0.369457 -0.430567 -0.280801 -0.201538 -0.372278 0.172745 -0.495069 0.308467 0.280747 0.245562 0.244813 0.243633 0.243722 0.231236 0.00000 9.84770398e-01 1.11668608e+00 1.00636455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5030 2.8383 0.2558 3.7930 -75.8194 -89.6755 -89.5506 -6.9825 -0.7039 0.3248 9.1958 -4.6603 -4.5354 -6.9825 -0.7039 0.3248 71.5501 84.7081 -7.0321 5.7594 98.3812 4.4155 15.4549 34.6787 -3.8899 -2.5567 -2672.9689 -1540.7452 -122.6363 -126.0308 18.1252 -133.1511 -52.2237 25.9862 -64.9187 -725.6061 -499.5511 -299.0749 -13.6197 1.7799 -25.9070 0 -660.6044001 3.704E-9 2.087E-5 6.8368295,-3.4648384,-3.3719912,-5.1913134,-0.5233366,0.2414747 C01 [X(C9H7Br1O4)] 0.9847704 1.1166861 0.1006365 @ 0.000012928 -0.000009829 0.000000308 -0.000014307 -0.000012934 -0.000024531 -0.000052137 0.000011794 -0.000021532 -0.000010270 0.000014343 0.000002971 -0.000012336 -0.000017520 -0.000007486 -0.000028711 0.000050041 0.000019850 0.000067908 -0.000053954 0.000003954 0.000006562 0.000024050 0.000000837 0.000053117 -0.000008940 -0.000000169 0.000021834 0.000024418 0.000005120 0.000013076 -0.000006700 0.000006238 -0.000064750 -0.000002078 -0.000004047 0.000007945 -0.000004989 0.000001262 0.000029157 -0.000003390 -0.000002537 -0.000015755 -0.000003030 -0.000000260 0.000000709 -0.000004414 -0.000002460 0.000002478 0.000000840 0.000014011 -0.000000310 -0.000001267 0.000010860 -0.000005824 -0.000000737 0.000002709 -0.000005614 0.000001585 -0.000004974 -0.000005700 0.000002712 -0.000000125 251.99789999999985 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278280 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.99789999999985 0 1 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27855.inp" -scrdir="/scratch/" chk=000278280-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 000278280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000038 0.022655 0.006704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.650993e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.6449306478 155 359 155 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.132246 0.000000 5.360101 2.405083 0.000000 4.762024 5.029346 6.257452 0.000000 3.039782 6.193744 6.595280 2.323378 0.000000 4.739653 1.415874 2.320710 4.051677 4.881142 0.000000 4.162392 2.321307 1.406518 4.961286 5.188812 1.411858 0.000000 2.994081 3.785020 4.209265 2.390596 2.466874 2.427409 2.815900 0.000000 4.313177 2.518503 3.632812 2.665376 3.700918 1.386729 2.444100 1.436888 0.000000 2.850144 3.642958 2.511119 4.875638 4.468570 2.450629 1.394083 2.491238 2.873075 0.000000 6.471959 1.486000 1.494873 6.314194 7.151937 2.312808 2.310677 4.685068 3.674296 3.678801 0.000000 1.955974 4.188378 3.751515 3.744477 3.051087 2.786972 2.403462 1.426536 2.464611 1.421373 4.657876 0.000000 3.358793 5.026052 5.698892 1.408910 1.252164 3.777552 4.309471 1.494171 2.509698 3.877274 6.084042 2.572100 0.000000 5.634350 6.460339 7.733281 1.479545 2.700945 5.528961 6.423026 3.751044 4.143524 6.235700 7.778530 4.994637 2.435206 0.000000 5.179034 2.846323 4.494253 2.245179 3.941815 2.173820 3.442921 2.186171 1.089969 3.962983 4.230649 3.449449 2.690155 3.627473 0.000000 2.915659 4.494442 2.825894 5.869746 5.168963 3.445105 2.173767 3.481318 3.964316 1.091252 4.222979 2.195559 4.765028 7.176124 5.054234 0.000000 7.128056 2.122307 2.122998 6.937136 7.821455 3.049583 3.043954 5.379001 4.351757 4.350673 1.102635 5.350211 6.751890 8.382116 4.834083 4.817199 0.000000 7.099904 2.122839 2.123039 6.909885 7.793815 3.032643 3.027208 5.353071 4.330065 4.329357 1.103115 5.324488 6.724470 8.354492 4.814407 4.798049 1.841859 0.000000 5.621499 7.020889 8.151565 2.130733 2.683266 6.025340 6.816551 4.101748 4.660841 6.508669 8.286058 5.215316 2.726075 1.103058 4.255008 7.387394 8.989299 8.774931 0.000000 5.623900 7.017030 8.149642 2.130830 2.678939 6.022741 6.815088 4.099969 4.657667 6.508104 8.286858 5.214945 2.723719 1.103025 4.250471 7.387517 8.806415 8.964359 1.795995 0.000000 6.626959 6.586950 8.147078 2.055363 3.769646 5.857497 6.919368 4.445412 4.515099 6.926045 7.993545 5.790452 3.318751 1.099124 3.763047 7.925108 8.553626 8.527533 1.816883 1.817005 0.000000 C9H7BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:14,9,10,11,8,12,6,7,13,1,5,4,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21BrOOOO1C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s2s3;s1s8s10;s4s5s8;s4;s9;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6313711 0.3771704 0.2368570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 24390 LenC2= 4380 LenP2D= 15230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.19D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -660.410446684101 -660.329823085679 0.080623598421 -660.512842272450 -0.183019186770 -660.517261484322 -0.004419211873 -660.571968183179 -0.054706698857 -660.603865225365 -0.031897042186 -660.604088660288 -0.000223434923 -660.604395315366 -0.000306655077 -660.604407259145 -0.000011943779 -660.604407989790 -0.000000730645 -660.604408187110 -0.000000197320 -660.604408229040 -0.000000041930 -660.604408233614 -0.000000004574 -660.604408234546 -0.000000000931 -660.604408234631 -0.000000000085 -660.604408234634 -0.000000000003 -660.604408235 16 6.488248004737e+02 -3.187658802028e+03 1.054584662672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 402653184 MDV= 329470311 LenX= 329470311 LenY= 329445845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994769. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 7.95D-15 1.52D-09 XBig12= 4.71D+02 1.14D+01. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.95D-15 1.52D-09 XBig12= 2.16D+02 3.00D+00. 63 vectors produced by pass 2 Test12= 7.95D-15 1.52D-09 XBig12= 1.71D+00 2.28D-01. 63 vectors produced by pass 3 Test12= 7.95D-15 1.52D-09 XBig12= 1.88D-03 5.98D-03. 55 vectors produced by pass 4 Test12= 7.95D-15 1.52D-09 XBig12= 4.82D-07 1.00D-04. 16 vectors produced by pass 5 Test12= 7.95D-15 1.52D-09 XBig12= 4.31D-11 6.96D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.52D-09 XBig12= 4.69D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.877 2.754 144.431 0.075 0.007 56.195 374.128 19.549 289.083 0.129 0.044 82.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.900S 2018-03-25T15:36:32.000+02:00 -18.83491 -18.82934 -18.80799 -18.76138 -10.03603 -10.03404 -9.99744 -9.99023 -9.98240 -9.95180 -9.95083 -9.93967 -9.93541 -1.05074 -1.00903 -0.96775 -0.93100 -0.82125 -0.76071 -0.72953 -0.69689 -0.66645 -0.63712 -0.59363 -0.58035 -0.53445 -0.49181 -0.48024 -0.47871 -0.46970 -0.43233 -0.42566 -0.42420 -0.40777 -0.39683 -0.38603 -0.37836 -0.36087 -0.35939 -0.33798 -0.33669 -0.33533 -0.31298 -0.30806 -0.26526 -0.26060 -0.25557 -0.23587 -0.21946 -0.20429 -0.09182 -0.05816 -0.05266 0.00021 0.00878 0.03003 0.04068 0.04521 0.05554 0.06018 0.07033 0.08820 0.09426 0.10171 0.13490 0.14682 0.16315 0.16574 0.17174 0.17421 0.17670 0.18986 0.21800 0.22067 0.22176 0.22605 0.22902 0.24332 0.26361 0.26807 0.27500 0.28418 0.29973 0.30897 0.31353 0.33275 0.34461 0.34824 0.36203 0.36871 0.38531 0.38710 0.39228 0.40391 0.41765 0.41932 0.42888 0.45352 0.45518 0.47003 0.47614 0.50728 0.50890 0.54248 0.56134 0.59095 0.60246 0.64269 0.69894 0.70396 0.72282 0.74136 0.75136 0.75948 0.78629 0.80526 0.81554 0.82417 0.82999 0.84036 0.87675 0.92063 0.93348 0.97625 0.99375 1.00202 1.04372 1.05798 1.06119 1.06247 1.10013 1.11973 1.16358 1.16785 1.23209 1.30771 1.38940 1.67871 1.71959 1.73470 1.75285 8.02429 22.23038 22.43329 22.46668 22.50409 22.54415 22.56224 22.64945 22.68312 22.75633 41.50134 41.51170 41.52441 41.56359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O C C C C C C C C C H H H H H H H 0.063523 -0.259720 -0.251859 -0.302544 -0.224879 0.217251 0.198339 0.369708 -0.430739 -0.280907 -0.201696 -0.372350 0.172664 -0.495052 0.308491 0.280758 0.245582 0.244853 0.243627 0.243722 0.231228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O O C C C C C C C C C 0.063523 -0.259720 -0.251859 -0.302544 -0.224879 0.217251 0.198339 0.369708 -0.122248 -0.000149 0.288739 -0.372350 0.172664 0.223526 0.00000 1.25413761e+00 8.08535131e-01 1.86735428e-02 1.92877150e+02 2.75362497e+00 1.44430507e+02 7.45102418e-02 7.31583778e-03 5.61945720e+01 -12.4845 -6.5222 -3.1482 -0.0007 -0.0006 -0.0004 6.8489 17.8562 74.3712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0289 16.9868 74.3577 98.5476 113.3124 123.1403 169.0507 174.4265 249.3928 250.3135 299.8497 323.2716 337.3211 375.7785 427.0170 512.9333 593.8665 609.6660 677.1406 683.4002 700.6402 743.9703 745.8357 796.1747 832.2088 865.0730 880.7067 909.5364 951.0374 975.8010 1055.3701 1064.1366 1072.8733 1115.5869 1119.4105 1145.4562 1198.2969 1222.6575 1250.0481 1350.0518 1368.4627 1401.9497 1426.2470 1450.9161 1463.5286 1465.3723 1485.9974 1599.3351 1616.8506 1636.7641 3004.2215 3022.8767 3104.6917 3105.4501 3147.1785 3194.6318 3211.5407 2.5200 5.5804 5.1035 1.3347 3.4492 5.5554 5.0092 9.3098 11.3631 6.4079 6.5671 6.5867 10.2344 8.5282 3.2570 5.7007 10.4643 7.6998 7.8603 9.9956 5.9950 5.6402 6.5156 6.2281 9.4941 1.4189 9.5249 1.4203 6.7409 5.9978 3.6776 1.4542 4.4701 1.2620 1.0369 1.4637 2.4522 1.3234 8.3920 3.1268 1.5701 4.7386 1.2569 1.0495 2.1636 1.2008 1.2513 9.8120 8.7829 10.6846 1.0295 1.0536 1.1192 1.1045 1.1047 1.0937 1.0928 0.0001 0.0009 0.0166 0.0076 0.0261 0.0496 0.0843 0.1669 0.4164 0.2366 0.3479 0.4056 0.6861 0.7095 0.3499 0.8837 2.1744 1.6862 2.1235 2.7505 1.7339 1.8393 2.1355 2.3261 3.8741 0.6256 4.3528 0.6923 3.5922 3.3648 2.4134 0.9702 3.0315 0.9254 0.7656 1.1315 2.0746 1.1656 7.7263 3.3578 1.7324 5.4874 1.5063 1.3017 2.7305 1.5193 1.6280 14.7872 13.5279 16.8649 5.4746 5.6721 6.3560 6.2755 6.4468 6.5766 6.6408 15.8412 0.0471 0.0642 0.4322 0.0293 1.2662 8.6303 0.7347 0.7964 1.2224 7.5736 7.0499 0.4506 10.5854 5.3107 12.3424 10.2144 24.4495 3.0697 2.0741 3.9635 5.4885 5.6766 15.4432 11.5583 19.5002 41.3583 31.7156 15.0588 177.5749 190.6310 4.5235 127.2327 0.0677 0.0615 62.1188 124.5034 13.9342 354.2229 13.4920 10.2363 22.6555 49.4882 14.1023 200.0566 80.8008 34.1975 7.8460 104.1040 145.9701 42.3922 112.4787 23.9455 28.8911 15.8525 0.6588 6.1294 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 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