Gaussian 09 GINC-KIMIK2033 CBGUSER 000144749 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.45209999999992 0 1 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15287.inp" -scrdir="/scratch/" chk=000144749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 7 8 8 8 10 11 11 12 13 13 13 10 7 8 9 9 6 7 9 10 14 11 13 15 16 12 12 17 18 19 20 21 1.89 1.7268 1.4317 1.3669 1.2361 1.3949 1.3948 1.458 1.3948 1.0881 1.3948 1.5139 1.0956 1.0956 1.3948 1.3949 1.0872 1.087 1.0935 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 10 2 2 5 3 3 3 13 13 15 3 3 4 1 1 6 7 7 12 10 10 11 8 8 8 19 19 20 3 5 5 5 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 13 13 13 9 7 9 9 10 14 14 5 11 11 13 15 16 15 16 16 4 5 5 6 12 12 12 17 17 11 18 18 19 20 21 20 21 21 116.7177 120.0067 118.1039 121.8894 120.0006 120.0196 119.9792 121.466 118.5433 119.9907 109.0049 109.3827 109.3865 109.8262 109.8276 109.3977 124.2694 111.4314 124.2992 120.0348 119.9663 119.9989 120.0061 120.9118 119.0821 119.997 120.9227 119.0802 110.9572 110.595 110.5998 108.8521 108.8584 106.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 2 2 5 5 3 3 3 15 15 15 16 16 16 1 1 6 6 7 7 17 17 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 13 15 16 4 5 10 14 10 14 2 11 2 11 3 4 3 4 1 12 1 12 12 17 12 17 19 20 21 19 20 21 19 20 21 11 18 11 18 10 18 10 18 -179.9952 -59.8994 59.905 0.0003 -179.9437 -0.0056 -179.7268 179.9744 0.2531 179.9991 -0.0045 0.02 -179.9837 59.9597 -119.9843 -120.0608 59.9953 -179.9921 0.0146 -0.2707 179.736 -179.9979 0.0064 0.0056 -179.9901 -179.9882 -59.0867 59.099 60.19 -178.9084 -60.7227 -60.161 60.7406 178.9263 179.9932 -0.0032 -0.0135 179.9902 0.0034 179.9998 179.9992 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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= 23501 LenC2= 4433 LenP2D= 14862. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.10D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00247 0.00578 0.01550 0.01914 0.02009 0.02151 0.02152 0.02156 0.02161 0.02162 0.02264 0.02424 0.04969 0.05524 0.05602 0.05815 0.05970 0.10671 0.13222 0.15019 0.15221 0.15845 0.15961 0.16030 0.16160 0.16551 0.19099 0.21568 0.21845 0.22736 0.23454 0.24310 0.25043 0.25574 0.27513 0.28193 0.30367 0.32127 0.34112 0.34251 0.34261 0.34407 0.34570 0.35027 0.35132 0.35302 0.37991 0.42361 0.43724 0.44134 0.46317 0.47628 0.48974 0.52756 0.60594 0.90842 RFO step: Lambda=-7.78307980D-09. 1 2 0.00036165 0.00000018 0.00000013 0.00000010 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 3.70416 3.42539 2.82530 2.64840 2.36547 2.69448 2.68740 2.83587 2.65011 2.06231 2.66778 2.88116 2.08816 2.08806 2.66624 2.66354 2.06626 2.06608 2.08853 2.08512 2.08516 2.01664 2.05597 2.07042 2.15680 2.10537 2.06031 2.11750 2.15244 2.01801 2.11273 1.86399 1.88769 1.88878 1.96707 1.96706 1.88631 2.13491 1.93485 2.21343 2.08311 2.08292 2.11715 2.10424 2.08481 2.09414 2.07091 2.11345 2.09882 1.91305 1.93782 1.93822 1.88971 1.88972 1.89400 3.13076 -1.03089 1.00862 -0.00092 3.14073 -0.00019 3.14141 3.14102 -0.00056 -3.13999 0.00043 0.00200 -3.14076 0.00959 -3.13194 -3.13241 0.00924 -3.14132 -0.00027 0.00027 3.14131 3.14029 -0.00135 -0.00022 3.14132 3.14035 -1.05587 1.05312 1.06985 -3.12636 -1.01738 -1.07101 1.01596 3.12495 3.14153 0.00017 0.00049 -3.14087 -0.00024 3.14112 3.14140 -0.00042 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00003 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 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00046 0.00050 0.00047 -0.00012 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 -0.00008 0.00000 -0.00006 0.00002 -0.00088 -0.00081 -0.00090 -0.00083 0.00005 0.00003 0.00006 0.00004 0.00008 0.00007 0.00000 -0.00001 0.00010 0.00009 0.00011 0.00009 0.00007 0.00009 0.00007 0.00005 0.00007 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00005 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00047 0.00047 0.00050 0.00005 0.00012 0.00004 0.00008 0.00010 0.00014 -0.00002 0.00002 -0.00008 -0.00004 0.00004 0.00012 0.00010 0.00018 -0.00006 -0.00006 -0.00010 -0.00010 -0.00004 -0.00004 -0.00008 -0.00008 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00011 -0.00011 -0.00012 0.00001 0.00007 0.00000 0.00006 0.00006 0.00001 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00007 -0.00002 -0.00004 0.00009 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00093 0.00098 0.00097 -0.00007 0.00008 0.00003 0.00006 0.00006 0.00009 -0.00011 0.00002 -0.00014 -0.00002 -0.00084 -0.00069 -0.00081 -0.00065 -0.00001 -0.00003 -0.00004 -0.00005 0.00005 0.00003 -0.00007 -0.00009 0.00005 0.00004 0.00004 0.00008 0.00006 0.00007 -0.00004 -0.00005 -0.00005 -0.00004 0.00005 -0.00002 0.00006 0.00007 -0.00001 0.00009 0.00000 3.70417 3.42537 2.82532 2.64838 2.36549 2.69447 2.68743 2.83594 2.65011 2.06231 2.66778 2.88115 2.08816 2.08807 2.66624 2.66355 2.06626 2.06607 2.08853 2.08513 2.08516 2.01652 2.05597 2.07044 2.15677 2.10538 2.06033 2.11748 2.15242 2.01805 2.11271 1.86392 1.88766 1.88873 1.96716 1.96708 1.88633 2.13486 1.93489 2.21344 2.08311 2.08293 2.11715 2.10425 2.08480 2.09413 2.07091 2.11346 2.09882 1.91303 1.93781 1.93824 1.88972 1.88972 1.89400 3.13169 -1.02991 1.00959 -0.00099 3.14081 -0.00016 3.14147 3.14109 -0.00047 -3.14010 0.00045 0.00186 -3.14077 0.00874 -3.13263 -3.13322 0.00859 -3.14133 -0.00030 0.00023 3.14126 3.14033 -0.00132 -0.00029 3.14124 3.14039 -1.05583 1.05316 1.06993 -3.12630 -1.01731 -1.07105 1.01591 3.12490 3.14149 0.00022 0.00046 -3.14081 -0.00017 3.14111 3.14149 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.002359 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274670e-08 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 3 4 5 5 5 6 6 7 8 8 8 10 11 11 12 13 13 13 10 7 8 9 9 6 7 9 10 14 11 13 15 16 12 12 17 18 19 20 21 1.9602 1.8126 1.4951 1.4015 1.2518 1.4259 1.4221 1.5007 1.4024 1.0913 1.4117 1.5246 1.105 1.105 1.4109 1.4095 1.0934 1.0933 1.1052 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 5 5 10 2 2 5 3 3 3 13 13 15 3 3 4 1 1 6 7 7 12 10 10 11 8 8 8 19 19 20 3 5 5 5 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 13 13 13 9 7 9 9 10 14 14 5 11 11 13 15 16 15 16 16 4 5 5 6 12 12 12 17 17 11 18 18 19 20 21 20 21 21 115.5449 117.7982 118.6263 123.5755 120.6288 118.0472 121.324 123.3259 115.6237 121.0504 106.799 108.1564 108.2189 112.7047 112.7045 108.0774 122.3211 110.8585 126.8204 119.3536 119.3424 121.304 120.5642 119.4507 119.9852 118.6545 121.092 120.2535 109.6098 111.0289 111.052 108.2725 108.2727 108.5183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 2 2 5 5 3 3 3 15 15 15 16 16 16 1 1 6 6 7 7 17 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 13 15 16 4 5 10 14 10 14 2 11 2 11 3 4 3 4 1 12 1 12 12 17 12 17 19 20 21 19 20 21 19 20 21 11 18 11 18 10 18 10 179.3793 -59.0655 57.7897 -0.053 179.9504 -0.0107 179.9898 179.9674 -0.0321 -179.9084 0.0247 0.1147 -179.9521 0.5492 -179.4472 -179.4741 0.5295 -179.9842 -0.0157 0.0153 179.9838 179.9253 -0.0776 -0.0128 179.9844 179.9286 -60.4967 60.3391 61.2979 -179.1274 -58.2917 -61.3642 58.2105 179.0462 179.9963 0.0098 0.0279 -179.9587 -0.0136 179.973 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.45209999999992 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406178 0.000000 5.526538 4.027591 0.000000 6.219872 3.190593 2.301993 0.000000 4.161779 2.727939 2.334675 2.384256 0.000000 2.855934 4.018604 2.898516 3.423117 1.394901 0.000000 4.679837 1.726758 3.433749 3.097719 1.394816 2.416048 0.000000 6.819334 4.944400 1.431660 2.718821 3.662925 4.251590 4.692217 0.000000 5.293984 3.075384 1.366944 1.236058 1.457994 2.446955 2.493975 2.382835 0.000000 1.889977 4.516272 4.206228 4.654237 2.415953 1.394793 2.789860 5.597809 3.734118 0.000000 4.161184 2.688682 4.591379 4.420431 2.415802 2.789633 1.394843 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-0.05421 -0.10706 0.55548 0.18576 -0.97669 0.60456 -0.10557 0.03380 0.17585 0.04431 -0.54353 -0.36500 -0.02863 -0.05635 -0.10302 -0.00059 0.00011 -0.00272 0.00377 -0.00117 0.00315 0.00156 0.01881 0.00166 -0.00282 0.01129 -0.00059 0.00055 0.00077 -0.00329 0.00091 -0.00012 0.00001 0.00021 0.00006 0.00014 0.00047 0.00026 0.00038 0.00037 0.00015 0.00024 0.00020 0.00387 0.00017 0.00008 -0.00008 -0.00013 -0.00420 -0.00043 -0.00326 0.00080 -0.00115 -0.00033 0.00200 0.00109 0.01380 0.01609 -0.01919 -0.01654 0.00710 -0.01553 -0.00694 -0.03785 0.00188 -0.02988 0.00594 -0.01535 0.04910 0.03414 -0.07653 0.03881 0.05310 0.00285 -0.13415 0.05744 -0.02556 0.02701 -0.04028 -0.06512 -0.00374 -0.01002 -0.00181 -0.03844 -0.00961 0.02180 -0.03076 0.00173 0.03536 0.02147 -0.03810 0.02578 -0.51304 -0.56350 0.30851 0.10029 -0.11794 -0.99970 -0.25105 -1.12214 0.53550 -1.28777 0.41562 -0.17662 0.83603 -0.12581 0.40610 0.05231 -0.25436 -0.20572 0.07772 -0.15041 -0.22692 0.37429 -0.14388 -0.12790 0.01037 0.08982 -0.29423 0.23123 -0.12407 0.09548 -0.13560 -0.00703 -0.00491 0.09835 -0.18791 0.06615 0.30479 0.37751 -0.70207 0.04511 0.26287 -0.10677 -0.13743 -0.36954 -0.03737 0.08147 0.19551 -0.04855 -0.07631 -0.00131 0.01635 0.07989 0.11048 0.15442 -0.35823 -0.07203 0.69328 -0.66439 -0.13197 0.35502 0.17582 0.59503 -1.03424 -0.09021 0.18367 -0.86292 -0.48822 1.77075 -1.08771 0.46463 -0.10733 -0.12390 0.13657 0.15929 0.20508 0.08161 0.00126 0.04152 0.00598 -0.00906 0.01570 -0.06918 -0.00716 -0.02997 -0.00940 -0.09432 -0.01171 0.01824 -0.13525 0.02656 0.00736 0.00200 -0.00720 0.00031 -0.00243 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|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 1.21292 0.79559 1.28124 1.03668 1.35699 0.44503 0.24083 0.53751 0.02334 0.01030 0.01875 0.74382 1.22403 0.97464 1.00933 1.09240 0.92020 1.79988 1.78653 1.80225 0.22695 0.22811 0.22722 0.89352 0.72301 0.91859 0.85782 0.59834 0.93897 1.13232 0.85933 0.94992 0.87409 1.03513 1.20271 1.21504 0.17774 0.38014 0.40005 1.13253 0.85914 0.97800 0.85482 1.27682 1.06217 1.04249 0.38879 0.31814 0.28942 1.17422 0.81380 0.75925 0.35058 0.91057 0.92072 0.82726 -0.06948 -0.31219 0.14539 1.17434 0.81392 0.75517 0.53508 0.91303 0.93097 0.79207 0.03824 0.12907 0.21118 1.17433 0.81383 0.74344 0.70343 0.92688 0.82836 0.85107 0.13944 -0.01514 0.23557 1.17432 0.81427 0.75037 0.57137 0.69071 0.96931 0.96248 0.01284 0.13739 0.13406 1.17448 0.81382 0.80169 0.22644 0.91405 0.78377 0.80179 0.07751 0.14879 0.12630 1.17442 0.81400 0.74585 0.64974 0.91464 0.82351 0.83988 0.04612 -0.02924 0.25201 1.17435 0.81404 0.75572 0.48988 0.90389 0.93635 0.79290 -0.00976 0.12677 0.21817 1.17437 0.81407 0.75806 0.50126 0.94838 0.89824 0.78255 0.17458 -0.07568 0.18772 1.17418 0.81434 0.72689 0.67332 0.92275 0.90621 0.91000 0.19430 0.17670 0.18070 0.51308 0.21756 0.51707 0.25310 0.51754 0.25519 0.51373 0.22071 0.51496 0.22571 0.51140 0.27122 0.51248 0.25897 0.51225 0.25518 0.3668 1.2339 1.5126 1.9862 -77.0657 -93.3503 -95.9480 8.9306 0.7185 -5.0190 11.7223 -4.5623 -7.1600 8.9306 0.7185 -5.0190 94.1625 -19.5004 -2.7989 20.5927 -8.5580 15.3335 21.5083 -4.2933 0.2317 -2.8785 -2799.4312 -1744.2045 -289.2453 263.2241 -49.5746 174.4411 23.3944 -22.7911 35.6514 -787.5155 -579.0210 -355.1176 -8.3653 -7.2324 76.7402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.45209999999992 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.572951 0.000000 5.277254 4.650366 0.000000 6.615689 2.972293 2.325282 0.000000 4.261787 2.853158 2.390371 2.463839 0.000000 2.916139 4.148488 2.683465 3.699586 1.425856 0.000000 4.764163 1.812636 3.739648 3.042855 1.422111 2.438599 0.000000 6.672146 5.573311 1.495083 2.731009 3.772069 4.176806 5.013268 0.000000 5.419831 3.258638 1.401475 1.251753 1.500679 2.517020 2.575837 2.450813 0.000000 1.960158 4.613284 4.084360 4.909024 2.457071 1.402376 2.804014 5.575976 3.813919 0.000000 4.238214 2.737134 4.850428 4.449343 2.467066 2.815707 1.411727 6.233975 3.864186 2.425810 0.000000 2.922900 4.073449 5.002262 5.232291 2.861972 2.452231 2.450158 6.482984 4.361764 1.410911 1.409486 0.000000 6.795993 6.959845 2.424339 4.222731 4.801510 4.793476 6.163975 1.524645 3.724544 6.113422 7.241630 7.233450 0.000000 3.031659 5.015597 2.251453 3.933126 2.165040 1.091329 3.421265 3.647486 2.681445 2.179209 3.906958 3.446051 3.966556 0.000000 7.241649 5.533805 2.118000 2.675670 4.085402 4.661850 5.193833 1.105005 2.703389 6.042697 6.470090 6.843290 2.201395 4.251088 0.000000 7.242073 5.530002 2.118768 2.658436 4.081406 4.659750 5.190486 1.104953 2.695020 6.041867 6.468071 6.842252 2.201351 4.249053 1.788770 0.000000 5.096058 2.817083 5.838995 5.134851 3.450881 3.909087 2.169431 7.168113 4.742570 3.421281 1.093415 2.173171 8.252054 5.000297 7.339551 7.337581 0.000000 3.035956 4.911489 6.060919 6.311345 3.955286 3.445065 3.440688 7.548955 5.455032 2.186146 2.175963 1.093320 8.237327 4.354693 7.916996 7.916418 2.506795 0.000000 7.890740 7.735660 3.395686 4.858090 5.785138 5.875955 7.104448 2.162650 4.582228 7.209762 8.245766 8.304666 1.105200 5.070112 2.548665 2.549056 9.229532 9.320959 0.000000 6.455260 7.219778 2.681887 4.646372 4.898083 4.703207 6.280910 2.179306 4.005424 5.942583 7.257636 7.126340 1.103399 3.804323 3.115799 2.549984 8.292411 8.085358 1.789876 0.000000 6.453602 7.222647 2.680926 4.656468 4.900961 4.704469 6.283316 2.179611 4.010921 5.942513 7.258903 7.126570 1.103419 3.805591 2.550873 3.115968 8.293690 8.085096 1.789895 1.791201 0.000000 0.5562251 0.3063798 0.1980607 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= 152 152 152 152 152 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 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 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= 23501 LenC2= 4393 LenP2D= 14692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.73D-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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.641271235788 -970.601420797198 0.039850438590 -970.782151386001 -0.180730588803 -970.747140434106 0.035010951895 -970.886853585908 -0.139713151803 -970.904594760518 -0.017741174610 -970.905711779775 -0.001117019256 -970.905899782749 -0.000188002975 -970.905909366132 -0.000009583383 -970.905911657619 -0.000002291486 -970.905911735854 -0.000000078235 -970.905911763871 -0.000000028017 -970.905911765276 -0.000000001405 -970.905911765366 -0.000000000090 -970.905911765374 -0.000000000008 -970.905911765 15 9.591977095456e+02 -3.930917517653e+03 1.175437915859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.44311686e-01 4.85454638e-01 5.95094430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011666623 0.022272075 -0.002764691 0.018309527 -0.035940074 0.005575689 -0.017868848 0.012782132 0.014575801 0.014280825 -0.014269565 -0.017382445 -0.004509545 0.004187279 0.004272974 -0.001605458 0.013233105 -0.001458248 -0.015949015 0.015081354 -0.003079688 0.030185765 0.003127345 -0.002909595 0.002172399 -0.003480795 -0.002017024 0.005613342 -0.008717116 -0.000553527 -0.006580749 -0.004809988 0.002643120 -0.012437223 -0.000874415 0.003422150 -0.006860385 0.004067980 0.005713394 0.003254749 0.002503253 -0.000013772 0.001663273 -0.007275694 -0.003201283 0.001290078 -0.002431167 -0.007872410 -0.000693388 -0.004509763 0.001474600 -0.004660783 0.001322569 0.000779415 0.006178356 -0.000453802 -0.001631051 -0.000735565 0.006310499 -0.001667650 0.000619268 -0.002125213 0.006094242 0.035940074 0.009880672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.920922410038 -970.920958425947 -0.000036015909 -970.920958681928 -0.000000255980 -970.920958682610 -0.000000000683 -970.920958719347 -0.000000036737 -970.920958720638 -0.000000001291 -970.920958720772 -0.000000000134 -970.920958720792 -0.000000000020 -970.920958720789 0.000000000003 -970.920958721 9 9.583292374494e+02 -3.894736340773e+03 1.158041386931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713027 -18.812958 -18.769016 -10.042233 -9.992687 -9.982593 -9.963988 -9.960781 -9.947779 -9.943913 -9.943352 -9.902207 -9.191970 -7.018181 -7.004272 -7.002859 -1.015888 -0.938178 -0.836451 -0.794644 -0.755880 -0.733634 -0.703749 -0.676803 -0.618457 -0.586511 -0.557718 -0.518986 -0.490491 -0.461184 -0.450833 -0.443624 -0.421198 -0.405669 -0.398257 -0.397038 -0.369462 -0.365794 -0.359447 -0.352857 -0.343966 -0.328238 -0.320234 -0.310386 -0.280936 -0.274677 -0.267113 -0.265845 -0.260074 -0.229646 -0.229593 -0.105077 -0.069411 -0.060124 -0.025893 -0.016860 0.035509 0.045256 0.045732 0.051702 0.083170 0.084774 0.099947 0.113967 0.131240 0.144206 0.156864 0.159241 0.167851 0.176836 0.183182 0.183198 0.190961 0.199718 0.235629 0.237875 0.244827 0.261073 0.263826 0.270844 0.280469 0.295359 0.311432 0.322460 0.328452 0.335741 0.336409 0.350209 0.354099 0.363528 0.374556 0.376148 0.387990 0.391020 0.395502 0.424668 0.439533 0.454935 0.459439 0.463579 0.477652 0.501425 0.505405 0.514465 0.541817 0.586397 0.601613 0.647593 0.670746 0.692720 0.704583 0.714636 0.727620 0.742492 0.794146 0.824423 0.830481 0.856403 0.872724 0.882167 0.919798 0.943545 0.962488 0.983613 1.026736 1.052587 1.058627 1.073473 1.081904 1.099410 1.126819 1.173546 1.213276 1.256292 1.321451 1.416057 1.675109 1.741187 5.869566 5.901238 5.927628 7.549889 8.841596 22.234947 22.465443 22.483781 22.525770 22.564652 22.611905 22.647125 22.656390 22.747448 41.507077 41.546687 217.745921 137.016816 29.115727 29.116733 15.956314 15.955946 15.956834 15.959791 15.953913 15.954905 15.954522 15.953349 15.956540 21.398217 20.478599 20.497276 20.498651 2.479714 2.809915 1.673184 1.848284 1.476015 1.559835 1.576591 1.868985 1.656740 1.504989 1.586019 1.745856 1.419846 1.530873 1.466293 1.149287 1.307717 2.180125 1.729073 1.143294 1.468504 1.226367 1.287643 1.530708 1.449574 1.199176 1.420915 2.054537 2.269115 1.431441 0.852544 1.891835 1.614317 1.766235 2.264940 1.805237 1.522760 1.458708 2.742812 1.969830 0.392080 0.337515 1.938068 0.615890 1.839366 1.136802 1.147298 1.318381 1.226174 1.562395 1.123775 1.821474 1.174971 1.394811 1.184339 1.215956 1.609223 1.737496 1.360539 1.075566 1.777543 1.319198 1.403677 1.263989 1.616524 1.331719 1.220716 2.045593 1.616350 1.409867 1.625420 2.269164 1.684679 1.458725 2.078684 1.923440 1.461286 1.732356 2.150830 2.474460 1.291220 1.277574 2.076388 2.494836 1.847159 1.547759 2.561868 2.073019 2.823164 3.273013 2.494039 2.251891 2.246603 3.151283 2.417347 2.696065 2.805104 2.537723 2.276970 2.666217 2.746154 3.006626 2.703236 2.849996 3.030887 3.008973 2.913107 2.953817 2.930873 2.993283 2.470319 2.644448 2.712759 3.141523 2.806865 3.415651 3.044524 2.728500 2.876178 3.050670 5.061815 5.401915 16.517657 16.568272 16.506066 3.464567 34.822097 57.404481 57.402972 57.404181 57.401594 57.399704 57.382991 57.393097 57.397390 57.381713 105.849014 105.840522 561.971211 9.583292374494D+02 PT3506.100S 2017-07-20T00:35:41.000+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 Cl O O C C C C C C C C C H H H H H H H H 0.040833 0.034400 -0.226457 -0.202309 0.479877 -0.293070 -0.401205 -0.217118 0.131359 -0.230935 -0.202302 -0.163531 -0.679402 0.269358 0.229834 0.227269 0.265564 0.259339 0.217377 0.228545 0.232572 0.00000 -9.98259 -9.96399 -9.96078 -9.94778 -9.94391 -9.94335 -9.90221 -9.19197 -7.01818 -7.00427 -7.00286 -1.01589 -0.93818 -0.83645 -0.79464 -0.75588 -0.73363 -0.70375 -0.67680 -0.61846 -0.58651 -0.55772 -0.51899 -0.49049 -0.46118 -0.45083 -0.44362 -0.42120 -0.40567 -0.39826 -0.39704 -0.36946 -0.36579 -0.35945 -0.35286 -0.34397 -0.32824 -0.32023 -0.31039 -0.28094 -0.27468 -0.26711 -0.26585 -0.26007 -0.22965 -0.22959 -0.10508 -0.06941 -0.06012 -0.02589 -0.01686 0.03551 0.04526 0.04573 0.05170 0.08317 0.08477 0.09995 0.11397 0.13124 0.14421 0.15686 0.15924 0.16785 0.17684 0.18318 0.18320 0.19096 0.19972 0.23563 0.23787 0.24483 0.26107 0.26383 0.27084 0.28047 0.29536 0.31143 0.32246 0.32845 0.33574 0.33641 0.35021 0.35410 0.36353 0.37456 0.37615 0.38799 0.39102 0.39550 0.42467 0.43953 0.45494 0.45944 0.46358 0.47765 0.50142 0.50541 0.51446 0.54182 0.58640 0.60161 0.64759 0.67075 0.69272 0.70458 0.71464 0.72762 0.74249 0.79415 0.82442 0.83048 0.85640 0.87272 0.88217 0.91980 0.94354 0.96249 0.98361 1.02674 1.05259 1.05863 1.07347 1.08190 1.09941 1.12682 1.17355 1.21328 1.25629 1.32145 1.41606 1.67511 1.74119 5.86957 5.90124 5.92763 7.54989 8.84160 22.23495 22.46544 22.48378 22.52577 22.56465 22.61191 22.64713 22.65639 22.74745 41.50708 41.54669 217.74592 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|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 -100.71303 -18.81296 -18.76902 -10.04223 -9.99269 -9.98259 -9.96399 -9.96078 -9.94778 -9.94391 -9.94335 -9.90221 -9.19197 -7.01818 -7.00427 -7.00286 -1.01589 -0.93818 -0.83645 -0.79464 -0.75588 -0.73363 -0.70375 -0.67680 -0.61846 -0.58651 -0.55772 -0.51899 -0.49049 -0.46118 -0.45083 -0.44362 -0.42120 -0.40567 -0.39826 -0.39704 -0.36946 -0.36579 -0.35945 -0.35286 -0.34397 -0.32824 -0.32023 -0.31039 -0.28094 -0.27468 -0.26711 -0.26585 -0.26007 -0.22965 -0.22959 -0.10508 -0.06941 -0.06012 -0.02589 -0.01686 0.03551 0.04526 0.04573 0.05170 0.08317 0.08477 0.09995 0.11397 0.13124 0.14421 0.15686 0.15924 0.16785 0.17684 0.18318 0.18320 0.19096 0.19972 0.23563 0.23787 0.24483 0.26107 0.26383 0.27084 0.28047 0.29536 0.31143 0.32246 0.32845 0.33574 0.33641 0.35021 0.35410 0.36353 0.37456 0.37615 0.38799 0.39102 0.39550 0.42467 0.43953 0.45494 0.45944 0.46358 0.47765 0.50142 0.50541 0.51446 0.54182 0.58640 0.60161 0.64759 0.67075 0.69272 0.70458 0.71464 0.72762 0.74249 0.79415 0.82442 0.83048 0.85640 0.87272 0.88217 0.91980 0.94354 0.96249 0.98361 1.02674 1.05259 1.05863 1.07347 1.08190 1.09941 1.12682 1.17355 1.21328 1.25629 1.32145 1.41606 1.67511 1.74119 5.86957 5.90124 5.92763 7.54989 8.84160 22.23495 22.46544 22.48378 22.52577 22.56465 22.61191 22.64713 22.65639 22.74745 41.50708 41.54669 217.74592 -0.00001 0.00003 -0.00002 -0.00024 -0.00019 0.00028 -0.00002 -0.00018 -0.00014 -0.00019 -0.00014 0.00000 -0.00011 -0.00006 0.00000 0.00002 0.00041 -0.00025 0.10386 -0.28089 0.40387 -0.15145 -0.02263 -0.26738 -0.00103 -0.03129 0.07924 -0.09021 0.10272 0.02732 -0.00271 0.00015 0.03794 0.05519 -0.08867 -0.00256 -0.02260 -0.00094 0.00392 -0.02082 0.04414 0.00009 0.00000 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0.06417 0.08561 0.09306 0.16245 0.14483 -0.06235 0.00268 0.09089 0.00737 -0.00123 -0.00505 -0.06383 -0.01567 -0.02665 0.01047 -0.08939 -0.01604 0.02212 -0.13249 0.00578 -0.01316 -0.00268 -0.00345 -0.00387 -0.00385 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|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 1.21484 0.78718 1.32146 0.99164 1.34453 0.49309 0.22702 0.54125 0.02522 0.00893 0.01914 0.74385 1.22399 0.97498 1.00954 1.09744 0.91766 1.80312 1.78282 1.80122 0.22681 0.22886 0.22775 0.93327 0.67007 0.90030 0.91979 0.57883 0.94516 1.13240 0.85928 0.94913 0.90372 1.02056 1.14037 1.25368 0.23523 0.33501 0.46896 1.13255 0.85911 0.97873 0.85937 1.24831 1.11189 1.00949 0.37401 0.27735 0.37042 1.17433 0.81388 0.75184 0.46019 0.88903 0.90448 0.81586 -0.05954 -0.28813 0.20775 1.17438 0.81392 0.75580 0.56880 0.92913 0.93018 0.75346 0.00228 0.12758 0.19735 1.17448 0.81386 0.74227 0.73501 0.93466 0.78720 0.80982 0.10396 -0.04212 0.23545 1.17445 0.81421 0.75148 0.59783 0.65206 0.94092 0.97916 0.03179 0.08079 0.19496 1.17458 0.81387 0.80085 0.22920 0.90218 0.80711 0.74610 0.05976 0.09754 0.16981 1.17451 0.81400 0.74562 0.66859 0.92771 0.78600 0.81913 0.01954 -0.00948 0.26235 1.17439 0.81408 0.75665 0.50527 0.90964 0.93079 0.77438 -0.00831 0.11503 0.22289 1.17441 0.81408 0.75998 0.51997 0.95309 0.89481 0.75856 0.16233 -0.06047 0.20511 1.17421 0.81436 0.72586 0.68411 0.92014 0.86719 0.93431 0.20100 0.12655 0.22541 0.50597 0.19303 0.51262 0.25477 0.51251 0.25450 0.50973 0.22327 0.51084 0.22751 0.50693 0.27733 0.50861 0.26043 0.50861 0.26036 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 Cl O O C C C C C C C C C H H H H H H H H 0.025693 0.014521 -0.298359 -0.221239 0.330305 -0.252867 -0.294594 -0.217648 0.198985 -0.207977 -0.194804 -0.181855 -0.673137 0.300999 0.232615 0.232986 0.266997 0.261650 0.215741 0.230957 0.231031 0.00000 2.68280059e-02 6.83044254e-01 1.34717751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0682 1.7361 0.3424 1.7709 -75.4847 -98.1544 -93.2715 11.1582 1.7137 -1.0721 13.4855 -9.1842 -4.3013 11.1582 1.7137 -1.0721 84.9456 7.5864 -42.9683 15.7158 2.8141 -10.2384 31.9281 -2.9448 -11.1197 -1.8331 -2693.4636 -2112.2382 -207.1824 192.8188 76.1498 94.3090 -183.6185 68.0829 -199.1726 -859.9268 -553.4250 -395.5938 -64.0925 21.4697 28.3976 0 -970.9209587 4.395E-9 1.082E-5 10.0261462,-6.8282358,-3.1979104,8.2958441,1.2740573,-0.7970718 C01 [X(C9H8Br1Cl1O2)] 0.026828 0.6830443 0.1347178 @ -0.000003090 -0.000001796 0.000005327 0.000009795 0.000004156 -0.000002991 -0.000020887 0.000001036 -0.000004365 0.000017998 -0.000018696 -0.000012654 -0.000026441 0.000023096 -0.000001891 0.000006695 -0.000013396 -0.000000272 -0.000006141 -0.000025508 -0.000003197 0.000031040 -0.000004589 -0.000005695 0.000025497 0.000028378 0.000023692 -0.000002272 -0.000001871 0.000000445 0.000005813 0.000006827 0.000001423 -0.000003469 -0.000007797 0.000004934 -0.000013301 0.000005921 0.000002799 -0.000005379 0.000002061 0.000000028 -0.000004759 -0.000001723 0.000001429 -0.000003710 0.000005049 -0.000006575 0.000000788 -0.000006674 -0.000003196 -0.000000800 -0.000006552 -0.000000059 -0.000000312 0.000003149 0.000000101 -0.000004081 0.000005627 -0.000001387 -0.000002984 0.000003299 0.000002104 255.45209999999992 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144749 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.45209999999992 0 1 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22675.inp" -scrdir="/scratch/" chk=000144749-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 000144749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000027 0.018034 0.005471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.010083e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.4447289531 155 351 155 51 51 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 0 255.45209999999992 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.572952 0.000000 5.277254 4.650367 0.000000 6.615690 2.972293 2.325283 0.000000 4.261788 2.853159 2.390371 2.463839 0.000000 2.916140 4.148488 2.683465 3.699586 1.425856 0.000000 4.764163 1.812637 3.739648 3.042855 1.422111 2.438599 0.000000 6.672146 5.573312 1.495084 2.731010 3.772069 4.176806 5.013268 0.000000 5.419832 3.258638 1.401475 1.251753 1.500679 2.517020 2.575837 2.450814 0.000000 1.960159 4.613284 4.084359 4.909024 2.457070 1.402376 2.804013 5.575976 3.813919 0.000000 4.238214 2.737134 4.850428 4.449343 2.467066 2.815708 1.411728 6.233976 3.864186 2.425810 0.000000 2.922900 4.073449 5.002261 5.232291 2.861971 2.452231 2.450158 6.482984 4.361764 1.410911 1.409486 0.000000 6.795993 6.959845 2.424339 4.222732 4.801511 4.793476 6.163975 1.524645 3.724544 6.113421 7.241630 7.233449 0.000000 3.031659 5.015597 2.251453 3.933127 2.165040 1.091328 3.421264 3.647486 2.681446 2.179209 3.906958 3.446050 3.966557 0.000000 7.241649 5.533805 2.118000 2.675670 4.085402 4.661849 5.193832 1.105005 2.703388 6.042696 6.470090 6.843289 2.201395 4.251088 0.000000 7.242073 5.530002 2.118768 2.658436 4.081406 4.659750 5.190485 1.104953 2.695019 6.041867 6.468071 6.842251 2.201351 4.249054 1.788770 0.000000 5.096058 2.817084 5.838995 5.134850 3.450881 3.909088 2.169431 7.168113 4.742570 3.421282 1.093416 2.173171 8.252054 5.000297 7.339551 7.337581 0.000000 3.035957 4.911490 6.060919 6.311345 3.955286 3.445065 3.440688 7.548956 5.455032 2.186146 2.175963 1.093320 8.237327 4.354693 7.916995 7.916418 2.506795 0.000000 7.890740 7.735660 3.395686 4.858090 5.785138 5.875955 7.104447 2.162649 4.582228 7.209761 8.245766 8.304665 1.105200 5.070113 2.548665 2.549055 9.229532 9.320958 0.000000 6.455260 7.219778 2.681887 4.646373 4.898083 4.703206 6.280909 2.179306 4.005424 5.942582 7.257636 7.126340 1.103399 3.804323 3.115799 2.549984 8.292411 8.085358 1.789876 0.000000 6.453602 7.222647 2.680925 4.656468 4.900961 4.704469 6.283315 2.179611 4.010921 5.942512 7.258903 7.126570 1.103419 3.805591 2.550872 3.115968 8.293690 8.085095 1.789896 1.791202 0.000000 C9H8BrClO2 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 0 255.45209999999992 AuxInfo=1/0/N:13,8,12,11,6,10,5,7,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21BrClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3;s3s4s5;s1s6;s7;s10s11;s8;s6;s8;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5562251 0.3063797 0.1980607 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= 23501 LenC2= 4393 LenP2D= 14692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 6.73D-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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.675945273563 -970.611283862054 0.064661411509 -970.800982665738 -0.189698803684 -970.767407019863 0.033575645875 -970.894939141710 -0.127532121847 -970.919563371943 -0.024624230233 -970.920621248869 -0.001057876926 -970.920925922133 -0.000304673264 -970.920935654890 -0.000009732757 -970.920938238395 -0.000002583505 -970.920938348080 -0.000000109686 -970.920938366471 -0.000000018391 -970.920938369005 -0.000000002533 -970.920938369158 -0.000000000153 -970.920938369188 -0.000000000030 -970.920938369 15 9.583292302968e+02 -3.894736151129e+03 1.158041253510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994755. 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. 64 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.58D+02 8.62D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 1.45D+02 3.45D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 1.72D+00 2.98D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 3.25D-03 8.18D-03. 51 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 7.45D-07 9.36D-05. 12 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 5.46D-11 6.63D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 3.83D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.340 -13.438 157.311 0.042 0.003 56.632 333.404 -52.611 288.363 0.325 -0.094 83.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.200S 2017-07-22T00:41:48.000+02:00 -100.71304 -18.81295 -18.76902 -10.04224 -9.99269 -9.98259 -9.96399 -9.96078 -9.94778 -9.94391 -9.94335 -9.90220 -9.19198 -7.01819 -7.00428 -7.00287 -1.01589 -0.93818 -0.83645 -0.79465 -0.75588 -0.73363 -0.70375 -0.67680 -0.61846 -0.58651 -0.55772 -0.51899 -0.49049 -0.46118 -0.45083 -0.44363 -0.42120 -0.40567 -0.39826 -0.39704 -0.36946 -0.36579 -0.35945 -0.35286 -0.34397 -0.32824 -0.32024 -0.31038 -0.28094 -0.27468 -0.26711 -0.26585 -0.26008 -0.22965 -0.22959 -0.10508 -0.06941 -0.06012 -0.02590 -0.01686 0.03552 0.04528 0.04573 0.05172 0.08317 0.08477 0.09994 0.11397 0.13124 0.14423 0.15687 0.15924 0.16786 0.17683 0.18318 0.18320 0.19096 0.19969 0.23563 0.23783 0.24482 0.26110 0.26383 0.27084 0.28047 0.29538 0.31142 0.32245 0.32846 0.33575 0.33639 0.35021 0.35409 0.36353 0.37457 0.37611 0.38797 0.39104 0.39553 0.42466 0.43953 0.45493 0.45942 0.46357 0.47766 0.50139 0.50540 0.51447 0.54179 0.58639 0.60158 0.64756 0.67069 0.69272 0.70457 0.71465 0.72765 0.74250 0.79414 0.82443 0.83047 0.85639 0.87270 0.88217 0.91979 0.94356 0.96248 0.98361 1.02673 1.05258 1.05863 1.07348 1.08192 1.09941 1.12682 1.17350 1.21328 1.25628 1.32145 1.41604 1.67508 1.74121 5.86958 5.90122 5.92764 7.54990 8.84160 22.23495 22.46544 22.48377 22.52577 22.56465 22.61190 22.64713 22.65639 22.74745 41.50708 41.54669 217.74591 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 Cl O O C C C C C C C C C H H H H H H H H 0.025714 0.014558 -0.298310 -0.221204 0.330524 -0.252809 -0.294819 -0.217725 0.198894 -0.207992 -0.194850 -0.181827 -0.672966 0.300945 0.232632 0.232997 0.267005 0.261631 0.215695 0.230913 0.230992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O O C C C C C C C C C 0.025714 0.014558 -0.298310 -0.221204 0.330524 0.048136 -0.294819 0.247904 0.198894 -0.207992 0.072155 0.079804 0.004634 0.00000 3.54471446e-01 -5.99931745e-01 5.87861284e-03 1.80339779e+02 -1.34375877e+01 1.57310703e+02 4.19756082e-02 2.94800884e-03 5.66320674e+01 -10.4740 -4.8923 -1.9428 -1.7393 -0.0020 -0.0014 -0.0006 54.1062 74.8291 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 -10.2852 54.1027 74.8290 76.5561 91.6954 166.8235 168.6481 193.8819 241.6500 247.8979 287.0903 309.9833 349.2040 367.3729 435.9730 442.6922 513.1647 542.3016 652.3109 672.1979 718.3876 750.6197 798.7332 808.6466 821.6958 856.4425 927.5190 961.1965 1005.5692 1026.2161 1070.2805 1081.1342 1111.9937 1136.7134 1144.5904 1213.6817 1249.6062 1254.8478 1354.0690 1361.8197 1370.5949 1400.4015 1445.5297 1463.1543 1473.4566 1486.0710 1552.2713 1584.6886 1629.2402 2996.7701 3012.0818 3070.5817 3093.3557 3108.2706 3163.9278 3182.5398 3195.2785 5.2459 3.1865 5.1141 7.5998 2.6447 3.0279 7.3469 8.6193 1.3735 25.0005 6.4587 5.9923 12.2650 3.6834 3.3961 5.8152 4.5547 7.6510 7.5447 5.3403 8.6810 5.5334 1.1047 4.7632 1.3497 5.0228 1.4494 1.3524 5.2613 2.7814 6.0214 2.3428 2.2379 1.4696 1.4282 3.0487 1.1304 1.3219 1.6273 2.8168 5.6314 1.2672 2.5073 1.0401 1.0596 1.0699 7.2327 7.9849 11.8500 1.0358 1.0582 1.1065 1.0985 1.1028 1.0890 1.0977 1.0924 0.0003 0.0055 0.0169 0.0262 0.0131 0.0496 0.1231 0.1909 0.0473 0.9052 0.3136 0.3393 0.8812 0.2929 0.3803 0.6715 0.7067 1.3257 1.8915 1.4217 2.6396 1.8369 0.4152 1.8351 0.5369 2.1707 0.7346 0.7362 3.1345 1.7258 4.0639 1.6134 1.6304 1.1188 1.1024 2.6459 1.0400 1.2264 1.7579 3.0779 6.2328 1.4642 3.0868 1.3119 1.3554 1.3920 10.2679 11.8142 18.5327 5.4806 5.6565 6.1469 6.1930 6.2773 6.4228 6.5509 6.5715 1.0417 0.3731 0.6630 1.0372 2.3784 1.3401 2.3251 0.0459 0.9608 0.2843 0.5099 8.1824 2.5781 5.4116 1.6821 6.7405 27.3103 31.3618 3.2894 0.9144 10.8445 6.4786 3.1636 1.3454 39.3817 18.8535 11.8774 1.0691 155.9049 103.0494 198.9500 33.4273 2.4457 5.7124 23.2932 328.5335 0.0227 10.6415 0.2949 6.9601 15.5796 25.1493 95.3152 12.7872 5.7183 11.1074 24.7462 11.3181 173.7964 18.8763 17.5700 6.6445 28.9040 43.4984 0.2321 1.5416 4.2723 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.40 0.00 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