Gaussian 09 GINC-KIMIK2064 CBGUSER 000007467 EM64L-G09RevD.01 14-Apr-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 147.538 0 1 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6367.inp" -scrdir="/scratch/" chk=000007467.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1.7209 1.2416 1.395 1.3949 1.4544 1.3948 1.0853 1.3948 1.0869 1.5191 1.3949 1.0872 1.3948 1.087 1.0932 1.0951 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 9 1 1 7 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 7 11 11 8 12 12 3 10 10 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 119.9933 119.9718 120.0348 119.9998 122.6506 117.3496 120.0068 121.2265 118.7667 123.4958 117.4693 119.0349 120.0012 119.2285 120.7703 119.9982 119.2112 120.7906 119.9737 120.0257 120.0006 110.444 109.1225 110.4404 107.6836 111.3569 107.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 12 12 2 2 2 3 3 3 4 4 13 13 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 10 2 10 9 13 9 13 9 14 9 14 15 16 17 15 16 17 1 8 1 8 1 7 1 7 0.0095 179.9909 -179.9025 0.0788 -0.0095 -179.9789 179.9025 -0.0669 179.9499 0.0019 0.0379 -179.9101 -0.0047 -179.9973 -179.9871 0.0204 0.0047 -179.9975 179.9749 -0.0274 118.2362 0.0486 -118.1424 -61.8126 179.9998 61.8088 -179.9526 0.0 0.0398 179.9924 179.9526 0.0 -0.0451 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2885 LenP2D= 10290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.69D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00858 0.01370 0.01909 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.07135 0.07291 0.13537 0.16000 0.16000 0.16000 0.16010 0.16093 0.16263 0.17923 0.22000 0.23294 0.24993 0.25001 0.25062 0.26312 0.27640 0.31873 0.34336 0.34440 0.34472 0.35149 0.35171 0.35198 0.35571 0.38076 0.42289 0.42535 0.46344 0.46486 0.46577 0.49306 0.86204 RFO step: Lambda=-3.30066551D-06. 1 2 3 0.00217167 0.00000709 0.00000000 0.00000475 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43600 2.39356 2.68544 2.68811 2.84441 2.66557 2.06892 2.65912 2.06937 2.88119 2.66355 2.06693 2.66742 2.06697 2.09046 2.07910 2.09046 2.07547 2.14146 2.06625 2.10865 2.10162 2.07292 2.11186 2.06066 2.11066 2.10025 2.10662 2.07632 2.07165 2.11233 2.09920 2.06985 2.11308 2.10026 2.07631 2.07798 2.12889 1.93874 1.90263 1.93859 1.90481 1.87370 1.90479 0.00007 -3.14158 3.14156 -0.00010 -0.00006 3.14156 -3.14155 0.00008 -3.14048 -0.00100 0.00100 3.14048 -0.00003 3.14156 -3.14156 0.00003 0.00001 -3.14159 3.14157 -0.00003 2.09874 -0.00082 -2.10025 -1.04074 -3.14029 1.04346 -3.14158 -0.00003 0.00001 3.14157 -3.14159 0.00004 0.00001 -3.14155 0.00043 -0.00062 -0.00039 -0.00022 -0.00032 0.00027 -0.00007 0.00017 -0.00008 -0.00002 -0.00024 -0.00011 -0.00024 -0.00010 -0.00005 -0.00006 -0.00003 0.00027 -0.00034 0.00006 -0.00013 0.00019 -0.00006 -0.00013 0.00014 -0.00001 0.00028 -0.00007 -0.00021 -0.00011 0.00000 0.00012 -0.00011 0.00002 0.00009 -0.00010 -0.00012 0.00022 0.00004 0.00004 0.00010 -0.00013 0.00008 -0.00015 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00013 -0.00014 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00139 -0.00008 -0.00012 -0.00003 0.00023 -0.00001 -0.00006 -0.00006 -0.00001 -0.00049 -0.00033 -0.00013 -0.00028 -0.00013 0.00000 -0.00016 0.00000 0.00020 0.00013 -0.00033 -0.00004 -0.00013 0.00017 -0.00004 -0.00041 0.00044 -0.00020 0.00003 0.00017 -0.00045 0.00039 0.00005 -0.00045 0.00043 0.00003 -0.00040 -0.00037 0.00077 -0.00010 0.00054 -0.00010 0.00002 -0.00039 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00009 -0.00009 0.00009 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00021 -0.00010 -0.00041 0.00040 0.00009 -0.00022 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00115 -0.00063 -0.00076 -0.00039 -0.00080 0.00067 -0.00014 0.00045 -0.00020 0.00012 -0.00036 -0.00025 -0.00035 -0.00023 -0.00009 -0.00008 -0.00005 0.00106 -0.00140 0.00034 -0.00055 0.00107 -0.00052 -0.00056 0.00084 -0.00028 0.00116 -0.00017 -0.00098 -0.00036 -0.00024 0.00060 -0.00034 -0.00009 0.00042 -0.00032 -0.00042 0.00074 0.00058 -0.00047 0.00099 -0.00131 0.00148 -0.00133 -0.00026 -0.00012 -0.00017 -0.00003 0.00023 0.00006 0.00014 -0.00002 -0.00492 0.00438 -0.00483 0.00447 0.00013 0.00010 0.00000 -0.00004 -0.00007 -0.00007 0.00010 0.00010 0.00270 0.00427 0.00561 -0.00663 -0.00507 -0.00373 -0.00007 0.00002 -0.00004 0.00006 0.00004 -0.00005 0.00004 -0.00005 0.00254 -0.00071 -0.00088 -0.00042 -0.00056 0.00066 -0.00020 0.00039 -0.00021 -0.00038 -0.00069 -0.00039 -0.00063 -0.00036 -0.00009 -0.00025 -0.00005 0.00126 -0.00126 0.00001 -0.00059 0.00094 -0.00036 -0.00059 0.00043 0.00016 0.00095 -0.00015 -0.00082 -0.00080 0.00015 0.00065 -0.00079 0.00034 0.00045 -0.00072 -0.00079 0.00152 0.00048 0.00007 0.00089 -0.00129 0.00109 -0.00131 -0.00025 -0.00013 -0.00017 -0.00004 0.00022 0.00006 0.00014 -0.00002 -0.00483 0.00429 -0.00475 0.00437 0.00013 0.00010 0.00001 -0.00002 -0.00007 -0.00007 0.00009 0.00009 0.00292 0.00417 0.00520 -0.00623 -0.00498 -0.00395 -0.00006 0.00002 -0.00003 0.00005 0.00003 -0.00005 0.00004 -0.00005 3.43853 2.39285 2.68456 2.68769 2.84385 2.66623 2.06873 2.65950 2.06916 2.88081 2.66286 2.06655 2.66679 2.06661 2.09036 2.07885 2.09040 2.07673 2.14020 2.06626 2.10806 2.10256 2.07256 2.11127 2.06109 2.11083 2.10120 2.10647 2.07550 2.07085 2.11248 2.09985 2.06906 2.11342 2.10071 2.07559 2.07718 2.13041 1.93922 1.90270 1.93948 1.90352 1.87479 1.90348 -0.00017 3.14148 3.14139 -0.00014 0.00016 -3.14156 -3.14141 0.00006 3.13787 0.00329 -0.00375 -3.13833 0.00010 -3.14152 -3.14155 0.00001 -0.00006 3.14152 -3.14153 0.00006 2.10165 0.00335 -2.09506 -1.04697 3.13792 1.03951 3.14154 0.00000 -0.00002 -3.14157 -3.14156 -0.00001 0.00004 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000151 0.007736 0.002175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.004911e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1.8183 1.2666 1.4211 1.4225 1.5052 1.4106 1.0948 1.4071 1.0951 1.5247 1.4095 1.0938 1.4115 1.0938 1.1062 1.1002 1.1062 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 9 1 1 7 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 7 11 11 8 12 12 3 10 10 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 118.9157 122.6968 118.3874 120.8166 120.4139 118.7696 121.0005 118.0674 120.9321 120.3355 120.7002 118.9642 118.6969 121.0278 120.2753 118.5936 121.0704 120.336 118.9641 119.0593 121.9766 111.0814 109.0127 111.0728 109.1377 107.355 109.1366 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 12 12 2 2 2 3 3 3 4 4 13 13 5 5 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 10 2 10 9 13 9 13 9 14 9 14 15 16 17 15 16 17 1 8 1 8 1 7 1 0.0043 180.0005 179.9979 -0.0058 -0.0036 -180.0017 -179.9974 0.0044 180.0635 -0.0573 0.0571 -180.0637 -0.0018 -180.0018 -179.9981 0.0019 0.0004 180.0001 -180.0015 -0.0018 120.2488 -0.0468 -120.3357 -59.6299 180.0745 59.7856 180.0006 -0.0015 0.0006 -180.0015 -179.9999 0.0022 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.730806 0.000000 4.510677 2.376887 0.000000 3.999710 3.616620 1.394977 0.000000 4.000128 2.842913 1.394851 2.415980 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3.925377 4.750575 1.093775 3.453056 2.176576 5.068646 2.501377 5.020228 0.000000 2.919351 4.893496 3.458646 3.928312 2.182909 4.697280 3.453175 1.093794 2.179084 6.044104 5.023017 2.534529 4.348371 0.000000 6.995790 3.159919 2.907840 2.981416 4.242256 2.182120 4.323544 5.277515 5.285782 1.106222 2.434273 4.668611 4.836283 6.287434 0.000000 8.066277 2.530225 3.518318 4.095181 4.665318 2.151281 5.504652 5.942038 6.266884 1.100212 3.743749 4.742505 6.168494 6.846371 1.797833 0.000000 6.997589 3.160288 2.908803 2.982678 4.243440 2.182012 4.325096 5.279031 5.287439 1.106221 2.435141 4.669532 4.837815 6.288978 1.782555 1.797821 0.000000 3.5626690 0.5340817 0.4658260 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3081 NPrTT= 15455 LenC2= 2880 LenP2D= 10211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.83D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.506306875952 -842.783775518742 0.722531357210 -843.452074073586 -0.668298554844 -843.714350463384 -0.262276389798 -843.719479405639 -0.005128942254 -843.734012386019 -0.014532980380 -843.734650008267 -0.000637622248 -843.734919256827 -0.000269248560 -843.734934608332 -0.000015351505 -843.734936710734 -0.000002102402 -843.734989152502 -0.000052441768 -843.734989168414 -0.000000015912 -843.734989157111 0.000000011303 -843.734989372495 -0.000000215384 -843.734989386701 -0.000000014206 -843.734989388121 -0.000000001420 -843.734989388130 -0.000000000009 -843.734989388148 -0.000000000018 -843.734989388146 0.000000000003 -843.734989388 19 8.412166666815e+02 -3.072146674599e+03 8.446065305553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186354. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09191403e-01 -9.43381430e-01 -1.38057406e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.043660690 -0.001108619 0.000032233 -0.011860283 0.038748572 -0.000013423 -0.004821069 -0.002309651 0.000029909 0.010658719 -0.011166227 0.000014375 0.008931813 0.013024041 0.000025490 -0.020300851 -0.024172279 0.000035607 0.003040096 -0.013921280 -0.000015169 0.001177687 0.014618831 -0.000009589 -0.026903038 -0.000472004 -0.000057941 -0.003812098 0.001410078 -0.000009015 -0.005373780 -0.002754003 -0.000007381 -0.006482708 0.002111258 -0.000009359 0.004561259 -0.003463533 0.000002390 0.004617226 0.003381334 0.000002373 0.002996252 -0.008512009 -0.003364122 -0.003080480 0.003062710 0.000005863 0.002990565 -0.008477219 0.003337758 0.043660690 0.011352662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.745570978350 -843.745640928643 -0.000069950294 -843.745630651069 0.000010277574 -843.745647354574 -0.000016703505 -843.745648250750 -0.000000896176 -843.745648350656 -0.000000099906 -843.745648366776 -0.000000016120 -843.745648368226 -0.000000001450 -843.745648368340 -0.000000000113 -843.745648368360 -0.000000000020 -843.745648368360 0.000000000000 -843.745648368 11 8.405270028952e+02 -3.049821800500e+03 8.338956181053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185255. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -100.716961 -18.761286 -10.000104 -9.987007 -9.939429 -9.938094 -9.936953 -9.936149 -9.931753 -9.907930 -9.195992 -7.021726 -7.008166 -7.007549 -0.955746 -0.826445 -0.779062 -0.710698 -0.703653 -0.669904 -0.579979 -0.573976 -0.516908 -0.463661 -0.442547 -0.424527 -0.415334 -0.406926 -0.404116 -0.372058 -0.366658 -0.361102 -0.339048 -0.328918 -0.328460 -0.297602 -0.281463 -0.255959 -0.237302 -0.210595 -0.106213 -0.065222 -0.025681 -0.021369 0.078623 0.085179 0.092708 0.125221 0.127607 0.133352 0.142239 0.157410 0.163637 0.177656 0.189192 0.215870 0.239486 0.246832 0.250965 0.262932 0.283885 0.301467 0.305051 0.318324 0.319998 0.330386 0.345607 0.356272 0.374018 0.375674 0.387814 0.392234 0.399174 0.418875 0.430941 0.437013 0.475321 0.479972 0.498803 0.516801 0.582906 0.601727 0.613436 0.623884 0.657180 0.674624 0.698283 0.726989 0.750910 0.762999 0.807176 0.842927 0.872043 0.888036 0.933094 0.950594 0.976168 1.032029 1.046350 1.069771 1.077111 1.103010 1.145148 1.203752 1.282219 1.339050 1.431902 1.645663 5.861051 5.893308 5.895686 8.791506 22.251987 22.462841 22.543898 22.544774 22.601061 22.640101 22.676711 22.749949 41.530502 217.693096 137.016874 29.117250 15.957029 15.956642 15.954545 15.954587 15.954165 15.954668 15.954528 15.954657 21.398059 20.479041 20.497369 20.497727 2.620385 1.900591 2.244103 1.687545 1.813829 1.668941 1.626747 1.624782 1.315531 1.651716 1.441735 1.470201 1.521107 1.030634 1.192744 1.781494 1.086670 1.647455 1.629019 1.543594 1.568870 1.896812 2.381100 1.152698 1.766567 2.351488 1.809202 1.395909 2.675945 1.805729 1.227394 1.803254 1.129593 1.135785 1.329997 1.308870 1.310706 1.326997 1.116453 1.240947 1.087407 1.325558 1.149316 1.802990 1.539834 1.303734 1.480868 1.344669 1.522675 1.375113 1.691410 1.738611 2.069813 1.811334 2.035178 1.539996 1.646703 1.499991 2.010075 2.359769 2.362051 1.429461 2.474839 1.543528 2.808508 2.646104 2.708300 2.871430 2.229805 2.854316 2.329744 3.224137 2.372525 2.721404 2.670115 2.691844 2.513470 2.725402 2.728722 3.019146 2.954802 2.962574 3.061590 3.090018 2.521696 2.937745 3.431892 2.779215 2.558952 2.827053 2.641075 2.716394 2.972012 5.125909 16.518759 16.514455 16.580767 34.859557 57.410684 57.411718 57.405207 57.407464 57.393521 57.385178 57.397003 57.381826 105.845032 561.917861 8.405270028952D+02 PT284.200S 2017-04-14T22:11:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H 0.013780 -0.211833 0.356245 -0.329168 -0.356704 0.109320 -0.217497 -0.200440 -0.162741 -0.803998 0.259685 0.285909 0.257870 0.260626 0.235809 0.267279 0.235860 0.00000 -9.93809 -9.93695 -9.93615 -9.93175 -9.90793 -9.19599 -7.02173 -7.00817 -7.00755 -0.95575 -0.82644 -0.77906 -0.71070 -0.70365 -0.66990 -0.57998 -0.57398 -0.51691 -0.46366 -0.44255 -0.42453 -0.41533 -0.40693 -0.40412 -0.37206 -0.36666 -0.36110 -0.33905 -0.32892 -0.32846 -0.29760 -0.28146 -0.25596 -0.23730 -0.21060 -0.10621 -0.06522 -0.02568 -0.02137 0.07862 0.08518 0.09271 0.12522 0.12761 0.13335 0.14224 0.15741 0.16364 0.17766 0.18919 0.21587 0.23949 0.24683 0.25096 0.26293 0.28389 0.30147 0.30505 0.31832 0.32000 0.33039 0.34561 0.35627 0.37402 0.37567 0.38781 0.39223 0.39917 0.41887 0.43094 0.43701 0.47532 0.47997 0.49880 0.51680 0.58291 0.60173 0.61344 0.62388 0.65718 0.67462 0.69828 0.72699 0.75091 0.76300 0.80718 0.84293 0.87204 0.88804 0.93309 0.95059 0.97617 1.03203 1.04635 1.06977 1.07711 1.10301 1.14515 1.20375 1.28222 1.33905 1.43190 1.64566 5.86105 5.89331 5.89569 8.79151 22.25199 22.46284 22.54390 22.54477 22.60106 22.64010 22.67671 22.74995 41.53050 217.69310 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 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 -100.71696 -18.76129 -10.00010 -9.98701 -9.93943 -9.93809 -9.93695 -9.93615 -9.93175 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-0.27719 0.26464 0.14183 -0.01804 -0.54718 -1.48716 -0.14874 -0.16419 0.18739 0.17755 -1.89479 0.07729 0.36217 -1.07151 0.38381 -0.33790 -0.39699 -0.23754 -0.13705 0.00466 -0.00631 0.00142 0.01342 -0.03174 -0.08321 -0.03821 -0.02558 0.01455 -0.11505 -0.05095 0.00140 -0.01119 -0.00839 -0.00623 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97465 1.01031 1.08962 0.92806 1.78175 1.80351 1.80221 0.22885 0.22712 0.22785 0.65711 0.93436 0.91097 0.55624 0.96550 0.97367 1.13255 0.85914 0.97756 0.86764 1.28830 1.12502 0.94704 0.40092 0.26921 0.35545 1.17438 0.81394 0.75462 0.46138 0.90131 0.91613 0.78396 -0.08717 -0.25923 0.23280 1.17440 0.81400 0.75430 0.57164 0.92146 0.94071 0.74308 0.03601 0.12950 0.24227 1.17441 0.81402 0.75791 0.55428 0.92313 0.95290 0.72390 0.07151 0.14835 0.21127 1.17466 0.81387 0.79485 0.34032 0.91145 0.87820 0.65828 0.06425 0.05458 0.17722 1.17437 0.81408 0.75295 0.52215 0.92011 0.92724 0.77191 0.02345 0.08071 0.22882 1.17438 0.81408 0.75345 0.52978 0.92422 0.92575 0.76794 0.01828 0.07439 0.23031 1.17454 0.81397 0.75629 0.63527 0.75423 0.95986 0.80813 -0.04238 -0.01012 0.24850 1.17419 0.81427 0.72602 0.71880 0.92594 0.89321 0.92004 0.23951 0.17509 0.19915 0.51588 0.23617 0.50782 0.20785 0.51092 0.23014 0.51063 0.22789 0.50435 0.25676 0.50545 0.23080 0.50436 0.25680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.039639 -0.222841 0.307895 -0.327362 -0.331683 0.132327 -0.215776 -0.212578 -0.098287 -0.786229 0.247948 0.284330 0.258939 0.261485 0.238889 0.263747 0.238834 0.00000 1.15239712e-01 -1.03014569e+00 3.64863470e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2929 -2.6184 0.0009 2.6347 -74.0307 -59.4373 -67.1735 8.6736 -0.0010 -0.0019 -7.1502 7.4432 -0.2930 8.6736 -0.0010 -0.0019 -78.1276 4.0892 -0.0096 -11.6732 -21.9998 0.0000 -29.0140 1.9861 -0.0035 0.0018 -2454.4797 -411.1789 -77.6962 52.3488 0.3148 -11.0079 0.0046 0.3012 0.0145 -475.7840 -412.3186 -91.6674 -0.0086 0.0936 -5.5981 0 -843.7456484 5.724E-9 3.01E-4 -5.3160156,5.5338699,-0.2178543,6.4486213,-0.000718,-0.0014296 C01 [X(C8H7Cl1O1)] 0.1152397 -1.0301457 0.0003649 @ 0.000426896 -0.000003673 0.000000813 0.000157440 -0.000610816 0.000090815 0.000448238 -0.000087012 0.000064974 -0.000912081 0.000181601 0.000013810 -0.000543788 -0.000065952 0.000011185 0.000061219 0.000665479 -0.000261312 0.000679738 0.000022544 -0.000004856 0.000545929 -0.000039495 -0.000003481 -0.001015039 -0.000005513 -0.000002469 0.000420823 -0.000081014 0.000088524 0.000138156 0.000002389 0.000001467 0.000106609 -0.000030883 -0.000001768 -0.000109530 0.000065254 -0.000000496 -0.000077948 -0.000075277 0.000000349 -0.000174708 0.000094584 -0.000049773 0.000036749 -0.000096512 0.000003293 -0.000188702 0.000064297 0.000048926 147.538 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000007467 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30731.inp" -scrdir="/scratch/" chk=000007467-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001008 0.000297 0.004044 0.001630 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.308012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.6535383156 122 280 122 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.836969 0.000000 4.633664 2.407440 0.000000 4.099183 3.704462 1.421076 0.000000 4.097541 2.825650 1.422485 2.449034 0.000000 6.138039 1.266620 1.505199 2.568274 2.514957 0.000000 2.788339 4.869613 2.462300 1.410559 2.831698 3.857921 0.000000 2.791358 4.232742 2.462801 2.834602 1.407143 3.820809 2.467048 0.000000 1.818251 5.055125 2.815413 2.426043 2.423570 4.319887 1.409490 1.411538 0.000000 7.037821 2.429158 2.610153 3.014355 3.899958 1.524660 4.424832 5.072488 5.258515 0.000000 4.950474 4.062970 2.189375 1.094827 3.447514 2.807012 2.162139 3.929364 3.414257 2.652043 0.000000 4.973596 2.461285 2.165288 3.431439 1.095066 2.677376 3.926482 2.182510 3.427225 4.194568 4.341139 0.000000 2.913991 5.845130 3.458097 2.185530 3.925377 4.750575 1.093775 3.453055 2.176576 5.068647 2.501377 5.020228 0.000000 2.919351 4.893495 3.458646 3.928312 2.182908 4.697280 3.453174 1.093793 2.179084 6.044103 5.023017 2.534529 4.348371 0.000000 6.995790 3.159919 2.907840 2.981416 4.242256 2.182120 4.323544 5.277515 5.285782 1.106222 2.434273 4.668612 4.836284 6.287434 0.000000 8.066277 2.530226 3.518318 4.095181 4.665319 2.151281 5.504652 5.942038 6.266884 1.100212 3.743749 4.742506 6.168494 6.846371 1.797833 0.000000 6.997590 3.160288 2.908803 2.982678 4.243441 2.182011 4.325096 5.279031 5.287439 1.106221 2.435142 4.669532 4.837815 6.288978 1.782555 1.797821 0.000000 C8H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 3.5626694 0.5340817 0.4658260 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= 3081 NPrTT= 15455 LenC2= 2880 LenP2D= 10211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.83D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.536521569448 -842.797635014732 0.738886554716 -843.454217980783 -0.656582966051 -843.715648622285 -0.261430641502 -843.724518089078 -0.008869466792 -843.744477145000 -0.019959055923 -843.745200578840 -0.000723433840 -843.745545072496 -0.000344493656 -843.745581131472 -0.000036058977 -843.745584173678 -0.000003042206 -843.745585326768 -0.000001153089 -843.745652562283 -0.000067235516 -843.745652628681 -0.000000066398 -843.745652593696 0.000000034985 -843.745652740152 -0.000000146456 -843.745652748607 -0.000000008454 -843.745652749152 -0.000000000545 -843.745652749183 -0.000000000031 -843.745652749192 -0.000000000009 -843.745652749 19 8.405269726878e+02 -3.049821739779e+03 8.338955760262e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29186187. IVT= 65632 IEndB= 65632 NGot= 2818572288 MDV= 2790355401 LenX= 2790355401 LenY= 2790340076 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29175475. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.81D+02 1.59D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 8.76D+01 2.21D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 7.20D-01 1.64D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 7.01D-04 4.20D-03. 39 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 8.78D-08 3.45D-05. 8 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.05D-11 4.52D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.56D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.871 2.437 95.713 -0.005 0.005 42.536 297.252 26.486 206.555 -0.008 0.029 62.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.200S 2017-04-14T22:11:46.000+02:00 -100.71696 -18.76128 -10.00010 -9.98701 -9.93943 -9.93810 -9.93695 -9.93615 -9.93175 -9.90793 -9.19599 -7.02173 -7.00817 -7.00755 -0.95575 -0.82645 -0.77906 -0.71070 -0.70365 -0.66990 -0.57998 -0.57398 -0.51691 -0.46366 -0.44255 -0.42453 -0.41533 -0.40692 -0.40412 -0.37206 -0.36666 -0.36110 -0.33905 -0.32892 -0.32846 -0.29760 -0.28146 -0.25596 -0.23730 -0.21059 -0.10621 -0.06522 -0.02568 -0.02137 0.07862 0.08518 0.09271 0.12522 0.12761 0.13335 0.14224 0.15741 0.16364 0.17765 0.18919 0.21587 0.23949 0.24683 0.25096 0.26293 0.28388 0.30146 0.30505 0.31832 0.32000 0.33038 0.34561 0.35627 0.37401 0.37567 0.38781 0.39223 0.39917 0.41888 0.43094 0.43701 0.47532 0.47997 0.49881 0.51680 0.58290 0.60173 0.61344 0.62388 0.65719 0.67462 0.69828 0.72699 0.75091 0.76300 0.80718 0.84293 0.87204 0.88804 0.93309 0.95059 0.97617 1.03203 1.04635 1.06977 1.07711 1.10301 1.14515 1.20375 1.28222 1.33905 1.43190 1.64566 5.86105 5.89331 5.89568 8.79150 22.25199 22.46284 22.54390 22.54477 22.60106 22.64010 22.67671 22.74995 41.53050 217.69309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.039643 -0.222838 0.307911 -0.327420 -0.331677 0.132333 -0.215737 -0.212599 -0.098293 -0.786233 0.247961 0.284335 0.258934 0.261492 0.238892 0.263746 0.238836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.039643 -0.222838 0.307911 -0.079460 -0.047342 0.132333 0.043197 0.048894 -0.098293 -0.044759 0.00000 -9.75982490e-02 -1.03194935e+00 -3.40565011e-04 1.55870882e+02 2.43664727e+00 9.57132592e+01 -4.97759021e-03 4.95273810e-03 4.25362926e+01 0.0011 0.0023 0.0026 4.6861 8.4239 17.7717 70.3139 85.0990 153.9971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2308 85.0957 153.9950 166.1358 249.9090 287.0508 298.1751 407.1277 430.7737 461.1413 501.9264 588.8899 601.9381 621.7360 721.1351 743.0823 826.1257 847.7484 947.6364 959.6524 992.3710 998.6640 1028.5429 1067.0062 1076.6131 1111.0965 1183.7050 1271.9519 1294.7517 1367.3351 1377.0169 1398.7261 1447.9012 1463.1244 1473.2989 1564.8269 1590.0948 1607.2552 2985.0440 3068.3482 3127.4526 3148.7484 3152.8552 3171.9533 3175.3393 3.9300 8.6280 1.0308 6.0335 6.2124 5.1153 8.8340 2.8871 3.6933 3.3372 7.3811 2.4996 4.3615 7.1398 3.5097 6.0048 1.3371 1.3436 2.2074 1.3473 1.3533 4.0872 1.8229 4.1557 1.9830 1.3359 1.1294 3.8417 1.2553 2.2905 1.8746 3.8301 1.1011 1.0492 2.3534 7.1746 6.6160 7.5263 1.0379 1.0968 1.0991 1.0885 1.0889 1.0961 1.0974 0.0114 0.0368 0.0144 0.0981 0.2286 0.2483 0.4628 0.2819 0.4038 0.4181 1.0956 0.5107 0.9311 1.6261 1.0754 1.9535 0.5377 0.5689 1.1679 0.7310 0.7852 2.4017 1.1362 2.7876 1.3542 0.9717 0.9323 3.6619 1.2399 2.5230 2.0943 4.4150 1.3600 1.3233 3.0097 10.3509 9.8558 11.4551 5.4486 6.0840 6.3337 6.3584 6.3772 6.4976 6.5191 3.9775 1.2793 0.4677 4.6567 0.0482 4.0269 0.0673 0.0329 5.0571 11.7724 25.5331 14.9124 2.6827 0.8430 1.8042 24.1378 35.5659 39.5711 38.9714 0.1626 1.5867 33.5391 1.0342 17.9181 33.9333 12.1833 13.6485 225.8994 1.8940 12.8348 50.2396 29.9158 31.9318 21.6817 11.0125 82.7327 133.9142 50.1302 3.2443 11.9714 15.3523 4.9020 0.3420 5.9029 1.6506 17 8 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 0.25 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.27 0.00 0.00 -0.21 0.00 0.00 0.30 0.00 0.00 -0.28 0.12 -0.14 -0.36 0.00 0.00 -0.38 -0.12 0.14 -0.36 0.00 0.00 0.26 0.00 0.00 0.30 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.30 0.00 0.00 0.07 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 -0.25 0.00 0.00 -0.30 0.00 0.00 -0.16 0.00 0.00 -0.27 -0.15 -0.01 0.15 0.00 0.00 0.37 0.15 0.01 0.15 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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