Gaussian 09 GINC-KIMIK2155 CBGUSER 000116061 EM64L-G09RevD.01 29-Aug-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 247.14336099999986 0 1 AuxInfo=1/0/N:16,12,15,9,10,13,14,11,7,8,6,5,4,3,2,1/CRV:1.2,3.2,5.3,6.3,8.3,10.3,11.1,15.4/rA:29SP4OOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:s1;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10711.inp" -scrdir="/scratch/" chk=000116061.chk nprocshared=12 mem=21GB #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 000116061 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 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 4 5 5 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 14 14 14 15 16 2 14 3 4 6 7 9 11 13 8 17 18 10 11 12 19 20 13 21 22 23 24 25 26 15 27 28 16 29 2.1015 1.8037 1.6261 1.6257 1.507 1.4174 1.4172 1.3589 1.359 1.4918 1.0959 1.0952 1.4045 1.3647 1.5138 1.0938 1.0935 1.3755 1.0807 1.0804 1.0936 1.0949 1.095 1.0801 1.4648 1.0945 1.0946 1.2007 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 1 3 3 4 2 2 11 3 3 3 8 8 17 7 7 10 4 4 4 12 12 19 8 8 13 5 5 8 9 9 9 23 23 24 5 5 10 1 1 1 15 15 27 1 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 3 4 6 4 6 6 7 9 13 8 17 18 17 18 18 10 11 11 12 19 20 19 20 20 13 21 21 8 22 22 23 24 25 24 25 25 10 26 26 15 27 28 27 28 28 105.2557 109.1734 109.9909 110.1752 103.1482 112.1727 111.9598 118.7867 120.0512 106.6168 111.8714 108.4992 109.4586 110.2281 109.0544 107.633 126.4507 126.2284 107.3209 109.0032 109.818 109.6995 110.0943 109.5044 108.71 105.5366 128.2769 126.1865 109.962 115.5882 134.4499 110.9462 110.6257 110.5819 108.8407 108.823 106.9107 110.5638 115.6357 133.8005 112.0457 108.5114 108.459 110.0958 110.1223 107.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 14 15 14 15 15 16 15 16 16 29 16 29 26 26 26 26 -1 -1 -2 -2 180.3282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9964 180.0562 180.0044 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 14 2 2 2 1 4 6 1 3 6 2 2 2 2 2 2 13 13 11 11 3 3 17 17 18 18 7 7 11 11 7 7 10 10 4 4 4 19 19 19 20 20 20 8 8 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 14 14 14 3 3 3 4 4 4 7 7 7 9 9 9 11 11 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 3 4 6 15 27 28 7 7 7 9 9 9 8 17 18 12 19 20 8 22 10 26 10 11 10 11 10 11 13 21 13 21 5 22 5 22 23 24 25 23 24 25 23 24 25 5 26 5 26 -176.3922 -63.887 60.0041 179.9971 -58.2333 58.2299 177.5861 60.6551 -60.0013 -57.1518 59.1995 -179.999 179.9978 58.1825 -59.01 179.9956 -59.3169 60.1025 -0.0061 179.9851 0.0017 179.9967 58.6909 -121.2937 179.5075 -0.4771 -62.5352 117.4802 -179.9938 0.0189 -0.0068 -179.9941 179.9951 0.0063 0.0081 -179.9807 -179.8436 -58.9431 59.3077 59.6385 -179.461 -61.2102 -59.8299 61.0705 179.3214 0.0032 -179.9906 179.9909 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 174 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7313 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.94D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00303 0.00391 0.00516 0.00662 0.00772 0.00965 0.01057 0.01582 0.02213 0.02338 0.02407 0.03169 0.03602 0.04657 0.05047 0.05524 0.05698 0.05763 0.05806 0.06409 0.07432 0.08071 0.08641 0.09146 0.09941 0.10652 0.10889 0.11417 0.11723 0.12453 0.12875 0.13101 0.13622 0.14334 0.15056 0.15959 0.15999 0.16038 0.16050 0.16098 0.16519 0.17649 0.18888 0.19832 0.21142 0.22897 0.23115 0.23422 0.24936 0.26109 0.28623 0.28726 0.31102 0.32101 0.33768 0.34026 0.34219 0.34260 0.34318 0.34383 0.34427 0.34485 0.34631 0.35962 0.36023 0.36036 0.36506 0.36996 0.37884 0.38173 0.39215 0.42363 0.44194 0.44976 0.45550 0.50864 0.52459 0.53734 0.65955 1.07120 RFO step: Lambda=-5.69773680D-08. 1 2 0.00097123 0.00000052 0.00000024 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 4.40064 3.64517 3.27368 3.23620 3.00468 2.85100 2.83257 2.64913 2.67060 2.82649 2.08170 2.09435 2.75111 2.61967 2.88098 2.08704 2.09387 2.60705 2.05872 2.05368 2.08975 2.08391 2.08375 2.05199 2.75720 2.08941 2.08253 2.33159 2.03175 1.66665 1.81407 1.88883 1.94755 1.73776 2.06918 1.98572 2.05869 2.09358 1.85409 1.94711 1.81106 1.89554 1.94961 1.95522 1.89897 2.22107 2.20084 1.86116 1.84327 1.89554 1.89632 1.96142 1.95026 1.91406 1.86415 2.19593 2.22249 1.92381 2.02158 2.33776 1.91364 1.93337 1.93034 1.89569 1.89456 1.89544 1.92151 2.01253 2.34913 1.96193 1.85175 1.82477 1.94141 1.96188 1.91561 3.12978 3.14607 3.13198 3.13301 2.13883 -2.30849 -0.11076 -1.69173 0.43387 2.45847 -1.18200 -3.13025 0.99120 -0.94356 0.94522 -3.11874 -1.68700 2.49460 0.47640 -3.12502 -1.01761 1.06348 -0.01055 3.13947 0.00885 -3.12804 1.17609 -1.98401 -3.08885 0.03424 -0.95325 2.16984 3.12340 -0.05362 -0.00259 3.10357 -3.11799 0.01306 0.00823 3.13928 -3.13570 -1.04372 1.05882 1.08361 -3.10760 -1.00506 -1.07684 1.01514 3.11768 -0.00393 3.13170 -3.10938 0.02624 0.00006 -0.00001 0.00000 0.00001 0.00006 -0.00009 0.00007 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00001 0.00002 -0.00010 0.00003 -0.00016 0.00009 0.00002 0.00004 0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00015 0.00019 -0.00008 -0.00011 -0.00009 -0.00007 0.00016 0.00021 0.00006 -0.00002 0.00018 -0.00004 0.00003 -0.00009 -0.00005 -0.00002 0.00007 -0.00006 -0.00001 0.00000 -0.00014 0.00006 0.00002 0.00008 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00002 0.00008 -0.00005 0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00002 0.00008 -0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00014 -0.00004 -0.00009 0.00010 -0.00035 -0.00040 -0.00033 0.00039 0.00040 0.00041 0.00044 0.00050 0.00041 0.00037 0.00051 0.00045 0.00057 0.00061 0.00064 -0.00162 -0.00167 -0.00174 -0.00002 0.00005 -0.00002 -0.00011 -0.00057 -0.00044 -0.00057 -0.00043 -0.00070 -0.00056 0.00006 0.00013 -0.00005 0.00002 -0.00007 -0.00016 0.00004 -0.00005 -0.00051 -0.00046 -0.00040 -0.00035 -0.00030 -0.00024 -0.00040 -0.00035 -0.00029 0.00004 0.00016 -0.00003 0.00008 0.00028 0.00004 0.00006 0.00011 0.00010 -0.00014 0.00019 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00000 0.00010 0.00015 0.00007 -0.00008 0.00002 -0.00006 -0.00006 -0.00023 -0.00013 -0.00003 -0.00005 0.00008 -0.00005 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00009 0.00003 -0.00012 0.00006 0.00007 0.00004 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00008 -0.00003 0.00009 0.00000 0.00005 -0.00016 -0.00003 0.00008 0.00000 -0.00033 -0.00022 -0.00030 -0.00021 -0.00018 -0.00017 -0.00066 -0.00078 -0.00069 -0.00010 0.00009 -0.00001 0.00021 0.00017 0.00015 0.00034 0.00038 0.00037 0.00001 0.00005 -0.00003 0.00006 0.00014 0.00018 0.00022 0.00026 0.00024 0.00028 0.00001 0.00007 -0.00002 0.00004 -0.00002 -0.00006 0.00001 -0.00003 0.00010 0.00011 0.00008 0.00008 0.00009 0.00007 -0.00006 -0.00005 -0.00008 0.00003 -0.00008 -0.00004 -0.00015 0.00065 0.00005 0.00007 0.00000 0.00013 -0.00029 0.00029 0.00003 0.00006 0.00007 0.00002 0.00004 0.00003 -0.00002 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00034 -0.00001 -0.00019 -0.00008 -0.00013 0.00010 -0.00002 -0.00007 -0.00005 0.00013 0.00004 -0.00002 -0.00007 -0.00004 -0.00002 0.00011 -0.00010 -0.00001 -0.00009 -0.00011 -0.00007 0.00008 0.00016 0.00001 0.00000 0.00009 -0.00008 0.00004 0.00002 -0.00006 0.00000 0.00006 -0.00007 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00010 -0.00003 0.00006 -0.00006 0.00007 -0.00002 -0.00007 -0.00002 0.00010 -0.00067 -0.00062 -0.00063 0.00018 0.00022 0.00024 -0.00022 -0.00028 -0.00028 0.00026 0.00060 0.00045 0.00078 0.00077 0.00079 -0.00128 -0.00129 -0.00138 -0.00001 0.00010 -0.00004 -0.00005 -0.00043 -0.00026 -0.00034 -0.00017 -0.00045 -0.00028 0.00007 0.00020 -0.00007 0.00006 -0.00009 -0.00022 0.00005 -0.00008 -0.00041 -0.00035 -0.00032 -0.00027 -0.00020 -0.00017 -0.00046 -0.00040 -0.00037 0.00007 0.00008 -0.00007 -0.00006 4.40128 3.64521 3.27375 3.23620 3.00481 2.85070 2.83286 2.64916 2.67066 2.82656 2.08171 2.09439 2.75114 2.61965 2.88090 2.08703 2.09386 2.60704 2.05872 2.05369 2.08977 2.08389 2.08374 2.05200 2.75721 2.08946 2.08252 2.33161 2.03174 1.66661 1.81441 1.88882 1.94736 1.73769 2.06905 1.98582 2.05867 2.09351 1.85404 1.94724 1.81110 1.89552 1.94955 1.95518 1.89895 2.22117 2.20074 1.86115 1.84318 1.89543 1.89625 1.96150 1.95042 1.91407 1.86414 2.19602 2.22241 1.92384 2.02159 2.33770 1.91364 1.93343 1.93027 1.89571 1.89451 1.89547 1.92153 2.01253 2.34910 1.96198 1.85165 1.82474 1.94148 1.96182 1.91568 3.12976 3.14600 3.13196 3.13312 2.13816 -2.30911 -0.11139 -1.69155 0.43409 2.45871 -1.18222 -3.13053 0.99092 -0.94330 0.94582 -3.11829 -1.68622 2.49537 0.47719 -3.12630 -1.01891 1.06210 -0.01056 3.13957 0.00881 -3.12809 1.17566 -1.98427 -3.08919 0.03407 -0.95370 2.16956 3.12347 -0.05342 -0.00266 3.10363 -3.11809 0.01284 0.00828 3.13920 -3.13611 -1.04407 1.05850 1.08334 -3.10780 -1.00523 -1.07730 1.01474 3.11731 -0.00386 3.13178 -3.10945 0.02618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.002998 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.560941e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 4 5 5 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 14 14 14 15 16 2 14 3 4 6 7 9 11 13 8 17 18 10 11 12 19 20 13 21 22 23 24 25 26 15 27 28 16 29 2.3287 1.9289 1.7324 1.7125 1.59 1.5087 1.4989 1.4019 1.4132 1.4957 1.1016 1.1083 1.4558 1.3863 1.5246 1.1044 1.108 1.3796 1.0894 1.0868 1.1059 1.1028 1.1027 1.0859 1.459 1.1057 1.102 1.2338 1.0752 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 1 3 3 4 2 2 11 3 3 3 8 8 17 7 7 10 4 4 4 12 12 19 8 8 13 5 5 8 9 9 9 23 23 24 5 5 10 1 1 1 15 15 27 1 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 3 4 6 4 6 6 7 9 13 8 17 18 17 18 18 10 11 11 12 19 20 19 20 20 13 21 21 8 22 22 23 24 25 24 25 25 10 26 26 15 27 28 27 28 28 95.4921 103.9385 108.2219 111.5863 99.5666 118.5555 113.7731 117.9541 119.9533 106.2318 111.5612 103.7661 108.6066 111.7046 112.0261 108.8029 127.2577 126.0989 106.6368 105.6117 108.6064 108.6512 112.3813 111.7417 109.6674 106.8077 125.8178 127.3394 110.226 115.8278 133.9438 109.6435 110.7738 110.6001 108.6152 108.5501 108.6006 110.0943 115.3095 134.5954 112.4105 106.0972 104.5514 111.2349 112.4074 109.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 14 15 14 15 16 15 16 29 16 26 26 26 -1 -1 -2 179.3232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2568 179.449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 14 14 14 2 2 2 1 4 6 1 3 6 2 2 2 2 2 2 13 13 11 11 3 3 17 17 18 18 7 7 11 11 7 7 10 10 4 4 4 19 19 19 20 20 20 8 8 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 2 2 2 14 14 14 3 3 3 4 4 4 7 7 7 9 9 9 11 11 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 3 4 6 15 27 28 7 7 7 9 9 9 8 17 18 12 19 20 8 22 10 26 10 11 10 11 10 11 13 21 13 21 5 22 5 22 23 24 25 23 24 25 23 24 25 5 26 5 122.5459 -132.2665 -6.3462 -96.929 24.8588 140.8599 -67.7236 -179.3502 56.7918 -54.0622 54.1572 -178.6905 -96.6579 142.93 27.2955 -179.0507 -58.3049 60.933 -0.6047 179.8783 0.5071 -179.2236 67.3847 -113.6754 -176.9781 1.9618 -54.617 124.3229 178.9578 -3.0723 -0.1482 177.8217 -178.6478 0.7483 0.4716 179.8677 -179.6625 -59.801 60.6657 62.0862 -178.0523 -57.5856 -61.6984 58.1631 178.6298 -0.2251 179.433 -178.1545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 247.14336099999986 AuxInfo=1/0/N:16,12,15,9,10,13,14,11,7,8,6,5,4,3,2,1/CRV:1.2,3.2,5.3,6.3,8.3,10.3,11.1,15.4/rA:29SP4OOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:s1;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101498 0.000000 3.050446 1.626119 0.000000 3.065159 1.625714 2.547528 0.000000 7.370489 6.077783 4.505211 6.620956 0.000000 2.978544 1.506970 2.600936 2.597349 6.543807 0.000000 4.404921 2.621658 1.417398 3.048941 3.674128 3.168053 0.000000 5.417789 3.935776 2.410367 4.391747 2.230530 4.537492 1.491798 0.000000 3.478902 2.637956 3.056393 1.417174 6.748833 3.910351 3.577650 4.612427 0.000000 5.812924 4.664063 3.099800 4.950499 2.247684 5.567787 2.586032 1.404455 4.766093 0.000000 6.483008 4.994324 3.526320 5.590143 1.358870 5.300962 2.548417 1.364735 5.939094 2.230760 0.000000 4.835140 3.934285 4.408088 2.386891 7.681915 4.967327 4.613922 5.614252 1.513839 5.726573 6.898499 0.000000 7.006489 5.898334 4.289213 6.286158 1.358961 6.661169 3.667190 2.213491 6.139353 1.375544 2.179327 7.055697 0.000000 1.803651 3.108722 4.516047 3.581956 8.983619 3.485950 5.712286 6.924226 4.126154 7.421339 7.988897 5.109323 8.667884 0.000000 2.717039 4.461709 5.720313 4.945386 10.086436 4.864336 7.007195 8.114273 5.265204 8.486356 9.175878 6.199143 9.698640 1.464843 0.000000 3.740383 5.614503 6.787248 6.099000 11.057183 6.025341 8.114346 9.152683 6.301635 9.443504 10.206157 7.193042 10.624097 2.665537 1.200705 0.000000 4.748067 2.835961 2.048366 3.433565 3.993668 2.814649 1.095924 2.134729 4.283719 3.460472 2.678286 5.240458 4.324294 5.889619 7.236751 8.372494 0.000000 4.735830 2.857053 2.059815 2.652217 4.238340 3.511741 1.095236 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11021 -76.51044 -18.84125 -18.80493 -18.79957 -18.73196 -9.97313 -9.97091 -9.96954 -9.95628 -9.95522 -9.93370 -9.91971 -9.91960 -9.91018 -9.90076 -7.71582 -6.48952 -5.73957 -5.73305 -5.72383 -4.70550 -4.70483 -4.70427 -1.05879 -1.03440 -0.98180 -0.91221 -0.78462 -0.76555 -0.72140 -0.70589 -0.70203 -0.67141 -0.63717 -0.59714 -0.56038 -0.53896 -0.52819 -0.50530 -0.49691 -0.49276 -0.47120 -0.45005 -0.43904 -0.43575 -0.43107 -0.41420 -0.41114 -0.40261 -0.38858 -0.37687 -0.36855 -0.35779 -0.35036 -0.33323 -0.32894 -0.32533 -0.29027 -0.27729 -0.27372 -0.26717 -0.26550 -0.25996 -0.25036 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6.249867 1.413223 4.573583 3.731521 2.276888 7.217875 1.379593 2.251655 8.243314 0.000000 1.928939 3.162843 4.309958 4.453024 7.353482 3.135167 4.401287 5.285574 5.255138 5.287180 6.625064 6.504046 6.619389 0.000000 2.827643 3.909052 4.605473 5.453272 6.850199 3.770196 4.197199 4.937106 6.231059 4.968534 6.162708 7.595644 6.193865 1.459049 0.000000 3.868538 4.798519 5.170202 6.434379 6.638261 4.599642 4.407664 4.960701 7.185617 5.012252 6.017900 8.603779 6.076025 2.692799 1.233826 0.000000 4.149909 3.573570 2.068952 4.636528 4.078023 4.479568 1.101587 2.160866 4.772020 3.537225 2.721834 6.167886 4.416851 5.118254 4.858635 4.973934 0.000000 3.094826 2.782167 2.138086 4.324540 4.360767 3.303849 1.108283 2.169980 4.879609 2.969639 3.324240 6.343394 4.166223 3.523135 3.140339 3.318524 1.796883 0.000000 3.983863 2.998272 2.647608 2.126715 6.878252 4.451080 4.019613 5.011734 1.104417 5.754362 5.830041 2.196867 6.805372 5.655399 6.420046 7.235824 4.066299 4.550282 0.000000 3.103097 3.020807 3.494311 2.129980 8.070555 4.451977 4.778409 5.971547 1.108027 6.573625 7.017962 2.191678 7.801420 4.841404 5.872414 6.869333 4.950354 4.911058 1.808638 0.000000 4.928842 3.342172 3.339923 4.662326 3.345115 2.465129 3.015055 2.272128 5.852018 1.089426 3.330319 6.934333 2.216602 4.606552 4.434980 4.642361 4.060277 3.081167 5.729376 6.301461 0.000000 6.727346 5.578403 4.048003 6.542028 2.115118 5.958970 3.051595 2.278979 6.864600 3.358633 1.086763 8.018942 3.256864 7.321562 6.829438 6.634026 2.788611 3.855112 6.048621 7.339364 4.391616 0.000000 5.611750 4.912859 5.101908 3.385905 9.229115 6.152542 6.535765 7.469447 2.163485 8.034726 8.282343 1.105851 9.060919 7.247282 8.311454 9.296698 6.606975 6.975659 2.549406 2.539411 7.856167 8.499744 0.000000 5.112196 4.299263 5.064696 2.650999 9.200905 5.220637 6.547485 7.392793 2.175525 7.661022 8.400635 1.102757 8.760769 6.418777 7.646851 8.740255 6.900710 6.826170 3.109423 2.532513 7.252174 8.833889 1.793746 0.000000 5.689935 4.291995 4.534153 2.655725 8.194168 5.230761 6.028060 6.657412 2.173269 6.987856 7.454077 1.102672 7.905805 7.054948 8.079072 9.036572 6.307405 6.580916 2.534033 3.105605 6.776966 7.811075 1.792944 1.790999 0.000000 7.612380 5.933658 5.406243 7.006417 2.118584 5.174871 4.790514 3.356166 8.066415 2.277267 3.250729 9.003040 1.085869 7.324984 6.895434 6.745909 5.501970 5.162653 7.712844 8.689359 2.804373 4.177907 9.865901 9.464021 8.595925 0.000000 2.475077 2.841968 4.225814 4.086672 7.075017 2.345290 4.468615 5.127892 5.150691 4.869830 6.502789 6.278229 6.180809 1.105669 2.126011 3.254528 5.347437 3.738820 5.624015 4.928646 4.031080 7.312517 7.142716 6.127718 6.703667 6.787076 0.000000 2.450193 4.030525 5.271681 5.078403 8.453832 4.033355 5.441999 6.380607 5.771238 6.378277 7.715234 6.917180 7.704506 1.102026 2.137551 3.278461 6.089483 4.556236 6.293854 5.205332 5.661626 8.386708 7.606040 6.695828 7.572125 8.381862 1.805746 0.000000 4.853491 5.684137 5.840126 7.356086 6.645021 5.451433 4.854833 5.232344 8.084667 5.296013 6.104495 9.530575 6.181672 3.767881 2.308955 1.075155 5.320681 3.815740 8.040624 7.798466 5.071251 6.657626 10.204769 9.724336 9.925975 6.802747 4.285035 4.312717 0.000000 0.4680118 0.2958379 0.2084966 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7477 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.23D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1427.36244253622 -1426.87155608238 0.490886453842 -1427.58843547461 -0.716879392236 -1427.79669901082 -0.208263536203 -1427.84535095493 -0.048651944110 -1427.85944777845 -0.014096823520 -1427.86101574459 -0.001567966143 -1427.86131406163 -0.000298317045 -1427.86135146532 -0.000037403684 -1427.86136059340 -0.000009128084 -1427.86136572496 -0.000005131562 -1427.86145862494 -0.000092899980 -1427.86145841314 0.000000211800 -1427.86145888875 -0.000000475605 -1427.86145905616 -0.000000167413 -1427.86145909467 -0.000000038506 -1427.86145909543 -0.000000000765 -1427.86145909555 -0.000000000120 -1427.86145909556 -0.000000000006 -1427.86145909556 -0.000000000007 -1427.86145910 20 1.424336396282e+03 -6.051787961772e+03 1.857108102895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94202063e-01 1.39666733e+00 -1.18518980e+00 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 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009673582 -0.039756590 -0.071496054 -0.011922711 -0.011693461 0.008909763 0.013763798 -0.026894048 -0.056602152 -0.009852374 0.042975303 0.021484702 0.030983890 -0.014543817 0.005253144 -0.009797462 -0.021745358 0.082762963 0.032959811 0.011112886 0.021096700 -0.033944565 0.000842801 0.021448576 0.000987760 0.023452164 -0.025177362 0.007086263 0.007592459 -0.027406154 -0.004133094 -0.010080125 0.032978133 -0.000284818 0.002473375 0.007026820 0.004399562 0.010081686 -0.037142377 -0.029082850 0.014082071 0.021830920 0.055783644 0.022685889 0.031372775 -0.044417095 -0.020802451 -0.029576424 0.001744903 -0.001079900 0.007689837 -0.001791798 0.009819281 0.001214708 0.007684972 -0.002901038 -0.006216421 -0.005492490 -0.004839279 -0.008195747 -0.003311100 0.001427165 -0.002825561 -0.001850104 -0.001166816 0.004257546 0.000590048 0.002684758 -0.006256535 -0.005870665 0.001337777 0.001142830 0.005076506 0.002438496 0.002569145 0.001768219 0.000268104 -0.004050558 -0.001530798 -0.001547094 0.006254507 -0.003536255 0.006390276 0.001084142 -0.005684779 -0.002614515 -0.003431863 0.082762963 0.021574916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1427.92636246383 -1427.92660729669 -0.000244832856 -1427.92660298981 0.000004306874 -1427.92660867984 -0.000005690022 -1427.92653355637 0.000075123463 -1427.92653338105 0.000000175320 -1427.92653375531 -0.000000374255 -1427.92653398245 -0.000000227142 -1427.92653404609 -0.000000063645 -1427.92653405021 -0.000000004111 -1427.92653405046 -0.000000000250 -1427.92653405050 -0.000000000045 -1427.92653405049 0.000000000015 -1427.92653405 13 1.422432017793e+03 -6.044651512826e+03 1.855280795653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110950 -76.511401 -18.831548 -18.807664 -18.806312 -18.766662 -9.974963 -9.968856 -9.967500 -9.957535 -9.953212 -9.931610 -9.921752 -9.919441 -9.905664 -9.900460 -7.710797 -6.481772 -5.733847 -5.730285 -5.719854 -4.698222 -4.698131 -4.697122 -1.018358 -0.978851 -0.938840 -0.897629 -0.751490 -0.747122 -0.705067 -0.688247 -0.681509 -0.648376 -0.620319 -0.581208 -0.544055 -0.530450 -0.518675 -0.491922 -0.480956 -0.468887 -0.446841 -0.434598 -0.430898 -0.418957 -0.407299 -0.404487 -0.395809 -0.390281 -0.380018 -0.365046 -0.358163 -0.350783 -0.340482 -0.332037 -0.322177 -0.318725 -0.303400 -0.270477 -0.266444 -0.260165 -0.257108 -0.254168 -0.249388 -0.245263 -0.228585 -0.211985 -0.107619 -0.060467 -0.039783 -0.016013 -0.013839 -0.000950 0.014260 0.022320 0.055635 0.072924 0.079978 0.086502 0.090408 0.097250 0.106881 0.110089 0.121259 0.127398 0.131737 0.144453 0.147626 0.155768 0.161190 0.164052 0.173242 0.177597 0.181118 0.185317 0.186505 0.222043 0.225375 0.232908 0.249077 0.252808 0.256330 0.266709 0.275325 0.276898 0.283708 0.285022 0.301217 0.308120 0.312187 0.322381 0.332218 0.340257 0.350046 0.356980 0.372052 0.376786 0.393203 0.400487 0.403805 0.419723 0.423775 0.438125 0.445404 0.458061 0.467613 0.479171 0.485128 0.527596 0.544456 0.558914 0.571664 0.600411 0.617782 0.627454 0.653811 0.667242 0.681691 0.708082 0.709334 0.736640 0.754050 0.763573 0.794219 0.801991 0.831818 0.838029 0.843682 0.858318 0.866623 0.878234 0.903629 0.922384 0.944177 0.955327 0.956961 0.983484 0.991831 1.015960 1.033183 1.040155 1.069249 1.071407 1.112437 1.137303 1.147226 1.169645 1.194441 1.220077 1.234481 1.268534 1.308960 1.385419 1.492803 1.515010 1.638167 1.658907 4.628945 4.661846 4.770931 5.120317 5.138968 5.193354 6.236922 7.346019 22.310769 22.323644 22.459541 22.474259 22.565725 22.592459 22.610219 22.628230 22.714482 22.738400 41.423040 41.448853 41.462618 41.494257 166.597705 191.575536 121.096265 106.132854 29.116528 29.117712 29.117932 29.119051 15.958854 15.960262 15.957450 15.956033 15.956762 15.953992 15.955084 15.955961 15.954467 15.956564 18.394161 15.607632 17.455039 17.460615 17.474754 14.670683 14.674843 14.676236 2.500491 2.511213 2.664770 2.824187 1.709275 1.780962 1.616589 1.764205 1.983139 1.842498 1.957476 1.719840 1.956571 1.674591 1.523305 1.310194 1.491923 1.540439 1.363062 1.285855 1.064660 1.526533 1.580470 1.588311 1.575529 1.635844 1.484405 1.685508 1.421899 1.380678 1.741076 1.331282 2.257408 1.967567 2.122094 2.189802 2.075506 2.053144 1.700489 1.791416 1.441930 1.721894 1.906556 1.271693 3.102801 1.859186 1.966389 2.279925 2.297065 1.603207 2.144428 1.678408 1.944619 1.955724 1.920242 1.750077 1.424076 1.487277 1.292803 1.311801 1.363733 1.403771 1.522826 1.535468 1.096766 1.423026 1.199370 1.210101 1.188323 1.450371 1.209639 1.358307 1.651709 1.143943 1.026530 1.645686 1.275557 1.356753 1.331825 1.393220 1.298766 1.570833 1.541065 1.252638 1.421458 1.518573 1.823236 2.015674 1.918330 1.501727 1.969346 1.694837 1.572653 1.800348 2.073111 2.352019 1.787008 2.125451 2.255232 2.039146 2.319537 2.399301 2.047282 2.122140 2.511510 1.811579 2.315182 2.688828 2.442783 2.374616 2.317435 2.923028 2.714848 2.430335 2.552365 2.417094 2.693573 2.679809 2.682626 2.595265 2.753947 2.862749 2.686765 3.187765 2.839189 3.036785 2.883403 2.782432 2.940274 2.836549 3.040990 2.999661 3.040793 3.024071 3.069130 2.993417 2.973908 2.874847 2.549586 2.616577 2.763846 2.819896 2.741066 2.901092 2.654796 2.760485 2.760577 2.944090 3.405414 2.970839 4.663728 4.862733 5.208722 5.175387 11.450343 11.493432 11.526664 13.855507 13.847343 13.856774 25.439318 29.688135 57.403845 57.375245 57.400590 57.404819 57.398021 57.382690 57.382502 57.396526 57.385291 57.438733 105.851409 105.851358 105.849050 105.847040 431.446164 495.136337 1.422432017793D+03 PT18065.900S 2017-08-29T01:19:43.000+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 22 23 24 25 26 27 28 29 S P O O O O C C C C C C C C C C H H H H H H H H H H H H H 0.083506 1.018756 -0.509996 -0.473923 -0.154646 -0.580099 -0.407964 0.435162 -0.235011 -0.396011 -0.347676 -0.660839 -0.180788 -0.753917 0.273336 -0.439204 0.255171 0.227236 0.223337 0.222949 0.267599 0.279626 0.214934 0.232219 0.232060 0.264647 0.329272 0.299019 0.281246 0.00000 -18.76666 -9.97496 -9.96886 -9.96750 -9.95753 -9.95321 -9.93161 -9.92175 -9.91944 -9.90566 -9.90046 -7.71080 -6.48177 -5.73385 -5.73029 -5.71985 -4.69822 -4.69813 -4.69712 -1.01836 -0.97885 -0.93884 -0.89763 -0.75149 -0.74712 -0.70507 -0.68825 -0.68151 -0.64838 -0.62032 -0.58121 -0.54406 -0.53045 -0.51867 -0.49192 -0.48096 -0.46889 -0.44684 -0.43460 -0.43090 -0.41896 -0.40730 -0.40449 -0.39581 -0.39028 -0.38002 -0.36505 -0.35816 -0.35078 -0.34048 -0.33204 -0.32218 -0.31872 -0.30340 -0.27048 -0.26644 -0.26016 -0.25711 -0.25417 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192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74114 1.22720 0.97946 1.00745 1.08574 0.89571 1.79457 1.80441 1.79344 0.21231 0.21060 0.21242 0.63394 0.76596 0.62411 0.63406 0.84632 0.55129 0.74234 1.22717 0.95586 1.02557 1.02595 0.44385 1.82873 1.82761 1.83104 0.16571 0.16620 0.16447 0.54184 0.52587 0.57711 0.38387 0.33285 0.13361 1.13251 0.85930 0.94421 0.95697 1.16629 1.02011 1.18880 0.43658 0.31225 0.47635 1.13249 0.85931 0.94373 0.96494 1.30562 1.04199 1.03665 0.51424 0.38215 0.30728 1.13242 0.85929 0.96239 0.87749 1.20703 1.20061 1.00632 0.36074 0.43035 0.16795 1.13273 0.85906 0.96555 1.02188 1.17992 1.18512 0.94089 0.49228 0.49730 0.32983 1.17441 0.81409 0.74060 0.71571 0.94181 0.67601 0.97032 0.15675 0.05451 0.22365 1.17433 0.81418 0.75814 0.33868 0.89013 0.83949 0.88833 -0.12831 0.17957 -0.18172 1.17447 0.81423 0.75205 0.61200 0.97213 0.92652 0.66524 0.17288 0.08943 0.04378 1.17435 0.81414 0.75359 0.54351 0.91534 0.82496 0.89272 0.11367 0.23449 0.09380 1.17443 0.81418 0.76629 0.51786 0.83859 0.87442 0.83783 0.10356 0.22675 0.14943 1.17422 0.81437 0.72756 0.67790 0.94140 0.85173 0.92601 0.23552 0.10223 0.20166 1.17447 0.81419 0.77331 0.47036 0.88666 0.82833 0.82468 0.09839 0.20920 0.08986 1.17429 0.81425 0.71516 0.85670 0.96191 0.88194 0.81989 0.26957 0.13235 0.15172 1.17457 0.81412 0.76116 0.23699 0.80365 0.92637 0.80105 0.13360 -0.14107 0.17441 1.17454 0.81415 0.74115 0.56946 0.80553 0.96036 0.78046 0.23501 0.15784 0.22777 0.51296 0.24907 0.50778 0.24460 0.51272 0.24342 0.51361 0.26670 0.50277 0.18893 0.51151 0.21545 0.50613 0.28346 0.50790 0.25541 0.50768 0.25289 0.51048 0.22796 0.49282 0.17086 0.50226 0.20386 0.49761 0.22217 Mulliken charges: 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 S P O O O O C C C C C C C C C C H H H H H H H H H H H H H -0.020128 1.100358 -0.493362 -0.488404 -0.204588 -0.604565 -0.467861 0.427163 -0.222717 -0.360586 -0.303336 -0.652599 -0.169459 -0.777780 0.315153 -0.466280 0.237965 0.247620 0.243868 0.219691 0.308301 0.273045 0.210407 0.236691 0.239430 0.261559 0.336315 0.293879 0.280223 0.00000 -5.32966403e-01 -3.38994223e-01 -1.04205817e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3547 -0.8616 -2.6486 3.0972 -109.6070 -102.2439 -102.7965 -2.1959 -1.0603 -8.7623 -4.7245 2.6386 2.0860 -2.1959 -1.0603 -8.7623 47.0356 -101.4743 -32.6479 12.0357 -19.2792 9.5492 47.0410 -26.5042 -40.3479 14.9545 -3376.8651 -2483.3164 -1086.1711 391.7941 -156.2718 424.4035 369.0992 -39.3984 476.7752 -1047.7092 -657.9442 -570.4396 202.0408 -44.1601 74.3972 0 -1427.9265341 5.929E-9 2.363E-5 -3.5125835,1.9617261,1.5508574,-1.6325873,-0.7883346,-6.514584 C01 [X(C10H13O4P1S1)] -0.5329664 -0.3389942 -1.0420582 @ -0.000056482 -0.000024534 -0.000006342 0.000029397 0.000015299 -0.000045732 0.000027075 -0.000081405 0.000008323 0.000019651 0.000000864 0.000068204 0.000015546 0.000005260 0.000008017 0.000006176 -0.000010076 0.000055436 -0.000008047 0.000098539 -0.000034412 0.000000059 -0.000018273 0.000030059 -0.000013718 0.000021183 -0.000093778 0.000000534 0.000025685 -0.000012588 -0.000004192 0.000013915 -0.000002351 -0.000013685 -0.000013609 0.000017052 -0.000008650 0.000004020 0.000015251 -0.000014947 -0.000000622 -0.000009504 -0.000001317 -0.000002481 -0.000006535 0.000005530 -0.000014738 0.000000427 0.000009367 -0.000003055 0.000001677 -0.000003698 -0.000000437 0.000006026 -0.000001419 0.000000810 0.000001878 0.000005856 -0.000009711 0.000004228 -0.000000446 -0.000002575 0.000013621 0.000002256 0.000003691 0.000005992 0.000001324 -0.000000716 -0.000006153 -0.000002184 -0.000003060 -0.000007791 -0.000004135 -0.000002626 -0.000001454 -0.000004093 0.000008415 0.000008530 0.000008395 0.000003962 -0.000003550 0.000001052 -0.000013572 -0.000010412 0.000004794 -0.000000154 -0.000004120 247.14336099999986 AuxInfo=1/0/N:12,9,10,13,11,7,8,6,5,4,3,2;16,15,14,1/CRV:3.3,4.3,5.3,7.3,8.1;1.2,2.2,4.1/rA:29S1POOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000116061 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.14336099999986 0 1 AuxInfo=1/0/N:12,9,10,13,11,7,8,6,5,4,3,2;16,15,14,1/CRV:3.3,4.3,5.3,7.3,8.1;1.2,2.2,4.1/rA:29S1POOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19827.inp" -scrdir="/scratch/" chk=000116061-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 000116061 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 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000061 0.104980 0.032138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.0121539584 202 460 202 68 68 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 29 29 29 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 0 0 0 0 0 0 0 0 247.14336099999986 AuxInfo=1/0/N:12,9,10,13,11,7,8,6,5,4,3,2;16,15,14,1/CRV:3.3,4.3,5.3,7.3,8.1;1.2,2.2,4.1/rA:29S1POOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328717 0.000000 3.219858 1.732357 0.000000 3.293892 1.712523 2.630569 0.000000 7.206692 5.700420 4.603184 6.757881 0.000000 3.267339 1.590008 2.857009 2.766978 5.507640 0.000000 3.688330 2.779835 1.508682 4.068109 3.734156 3.453301 0.000000 4.940821 3.606871 2.484317 4.847334 2.287068 3.736234 1.495716 0.000000 3.657567 2.782599 3.092367 1.498930 7.483707 4.147797 4.536461 5.537235 0.000000 5.370052 3.800380 3.264153 5.069773 2.289140 3.305221 2.644449 1.455823 6.076917 0.000000 6.217286 4.902913 3.564372 5.975247 1.401858 5.066427 2.569476 1.386270 6.516034 2.279644 0.000000 5.020815 4.044183 4.440003 2.408530 8.538718 5.158799 5.929601 6.776874 1.524552 7.196043 7.677574 0.000000 6.738638 5.118384 4.427330 6.249867 1.413222 4.573583 3.731522 2.276889 7.217875 1.379592 2.251655 8.243314 0.000000 1.928939 3.162842 4.309958 4.453024 7.353482 3.135167 4.401288 5.285574 5.255137 5.287181 6.625064 6.504046 6.619390 0.000000 2.827643 3.909052 4.605473 5.453271 6.850199 3.770195 4.197199 4.937106 6.231058 4.968535 6.162708 7.595644 6.193865 1.459049 0.000000 3.868538 4.798519 5.170202 6.434379 6.638262 4.599642 4.407665 4.960701 7.185617 5.012252 6.017900 8.603779 6.076026 2.692800 1.233827 0.000000 4.149909 3.573570 2.068952 4.636528 4.078022 4.479567 1.101586 2.160865 4.772020 3.537225 2.721833 6.167887 4.416850 5.118254 4.858635 4.973934 0.000000 3.094826 2.782167 2.138085 4.324540 4.360767 3.303848 1.108283 2.169980 4.879609 2.969640 3.324240 6.343394 4.166223 3.523135 3.140338 3.318524 1.796884 0.000000 3.983863 2.998271 2.647609 2.126715 6.878253 4.451080 4.019613 5.011733 1.104416 5.754362 5.830041 2.196867 6.805373 5.655398 6.420045 7.235824 4.066299 4.550282 0.000000 3.103097 3.020806 3.494312 2.129980 8.070555 4.451977 4.778409 5.971547 1.108026 6.573626 7.017962 2.191677 7.801420 4.841404 5.872414 6.869333 4.950354 4.911058 1.808637 0.000000 4.928842 3.342172 3.339923 4.662326 3.345116 2.465128 3.015055 2.272128 5.852018 1.089426 3.330319 6.934333 2.216603 4.606552 4.434980 4.642361 4.060277 3.081167 5.729376 6.301460 0.000000 6.727347 5.578403 4.048003 6.542029 2.115118 5.958970 3.051595 2.278979 6.864601 3.358633 1.086763 8.018943 3.256864 7.321562 6.829438 6.634026 2.788611 3.855112 6.048621 7.339364 4.391616 0.000000 5.611750 4.912859 5.101908 3.385905 9.229115 6.152542 6.535764 7.469446 2.163485 8.034726 8.282343 1.105850 9.060920 7.247281 8.311453 9.296698 6.606975 6.975659 2.549405 2.539410 7.856166 8.499744 0.000000 5.112196 4.299263 5.064696 2.650999 9.200905 5.220637 6.547484 7.392793 2.175525 7.661022 8.400634 1.102757 8.760769 6.418776 7.646850 8.740255 6.900710 6.826170 3.109422 2.532513 7.252173 8.833890 1.793746 0.000000 5.689936 4.291996 4.534154 2.655725 8.194169 5.230761 6.028060 6.657412 2.173270 6.987856 7.454077 1.102673 7.905806 7.054948 8.079072 9.036573 6.307406 6.580916 2.534034 3.105605 6.776965 7.811076 1.792945 1.791000 0.000000 7.612380 5.933658 5.406243 7.006418 2.118584 5.174870 4.790514 3.356166 8.066416 2.277266 3.250730 9.003040 1.085869 7.324985 6.895434 6.745909 5.501970 5.162653 7.712844 8.689359 2.804374 4.177907 9.865901 9.464022 8.595925 0.000000 2.475077 2.841968 4.225815 4.086672 7.075018 2.345291 4.468616 5.127892 5.150691 4.869831 6.502789 6.278230 6.180810 1.105669 2.126011 3.254528 5.347437 3.738820 5.624015 4.928646 4.031080 7.312517 7.142716 6.127718 6.703668 6.787076 0.000000 2.450193 4.030525 5.271681 5.078402 8.453832 4.033356 5.441999 6.380607 5.771237 6.378277 7.715234 6.917180 7.704507 1.102026 2.137550 3.278461 6.089483 4.556236 6.293854 5.205331 5.661626 8.386708 7.606040 6.695828 7.572126 8.381863 1.805745 0.000000 4.853491 5.684137 5.840125 7.356086 6.645021 5.451432 4.854833 5.232344 8.084666 5.296013 6.104495 9.530575 6.181672 3.767881 2.308955 1.075155 5.320681 3.815739 8.040624 7.798466 5.071251 6.657626 10.204768 9.724335 9.925975 6.802747 4.285034 4.312717 0.000000 C10H13O4PS 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 0 0 0 0 0 0 0 0 247.14336099999986 AuxInfo=1/0/N:12,9,10,13,11,7,8,6,5,4,3,2;16,15,14,1/CRV:3.3,4.3,5.3,7.3,8.1;1.2,2.2,4.1/rA:29S1POOOO1CC3CC3C3CC3CC2C2HHHHHHHHHHHHH/rB:;s2;s2;;s2;s3;s7;s4;s8;s5s8;s9;s5s10;s1;s14;s15;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4680119 0.2958379 0.2084966 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= 8515 NPrTT= 41989 LenC2= 7477 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.23D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1427.43998229054 -1426.82003847750 0.619943813032 -1427.53714192715 -0.717103449646 -1427.76341631365 -0.226274386499 -1427.90662802777 -0.143211714117 -1427.92093415709 -0.014306129327 -1427.92504442942 -0.004110272331 -1427.92621701436 -0.001172584938 -1427.92640010292 -0.000183088563 -1427.92642137001 -0.000021267083 -1427.92642754935 -0.000006179346 -1427.92643054203 -0.000002992672 -1427.92648148551 -0.000050943484 -1427.92648152414 -0.000000038627 -1427.92648158658 -0.000000062442 -1427.92648173458 -0.000000148004 -1427.92648176032 -0.000000025742 -1427.92648176215 -0.000000001826 -1427.92648176225 -0.000000000103 -1427.92648176229 -0.000000000036 -1427.92648176231 -0.000000000018 -1427.92648176 21 1.422432344233e+03 -6.044652226786e+03 1.855281246833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214524356. IVT= 144988 IEndB= 144988 NGot= 2818572288 MDV= 2608230545 LenX= 2608230545 LenY= 2608189300 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.26D+02 6.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.04D+02 2.70D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 1.26D+00 2.13D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 7.90D-04 2.69D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.69D-07 3.20D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 7.55D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.12D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.676 -8.074 171.053 -3.630 1.593 130.437 343.373 1.715 291.739 -21.599 -0.946 288.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381.200S 2017-08-29T01:21:43.000+02:00 -88.11092 -76.51140 -18.83154 -18.80767 -18.80632 -18.76666 -9.97497 -9.96886 -9.96750 -9.95754 -9.95320 -9.93160 -9.92175 -9.91943 -9.90565 -9.90046 -7.71077 -6.48177 -5.73382 -5.73026 -5.71982 -4.69822 -4.69813 -4.69712 -1.01835 -0.97886 -0.93884 -0.89763 -0.75148 -0.74712 -0.70507 -0.68824 -0.68150 -0.64837 -0.62031 -0.58121 -0.54406 -0.53045 -0.51867 -0.49192 -0.48096 -0.46889 -0.44684 -0.43459 -0.43090 -0.41896 -0.40730 -0.40448 -0.39581 -0.39028 -0.38002 -0.36504 -0.35816 -0.35078 -0.34048 -0.33204 -0.32218 -0.31873 -0.30340 -0.27048 -0.26645 -0.26017 -0.25710 -0.25416 -0.24938 -0.24526 -0.22857 -0.21199 -0.10762 -0.06045 -0.03979 -0.01601 -0.01384 -0.00096 0.01426 0.02233 0.05564 0.07293 0.07996 0.08649 0.09041 0.09725 0.10688 0.11009 0.12126 0.12740 0.13173 0.14445 0.14764 0.15576 0.16119 0.16405 0.17324 0.17760 0.18112 0.18531 0.18650 0.22200 0.22537 0.23292 0.24907 0.25280 0.25632 0.26670 0.27532 0.27688 0.28370 0.28502 0.30121 0.30810 0.31218 0.32239 0.33222 0.34026 0.35004 0.35697 0.37203 0.37677 0.39320 0.40048 0.40385 0.41977 0.42380 0.43814 0.44543 0.45805 0.46765 0.47921 0.48514 0.52761 0.54444 0.55895 0.57170 0.60041 0.61778 0.62746 0.65380 0.66724 0.68167 0.70808 0.70933 0.73663 0.75405 0.76359 0.79422 0.80199 0.83180 0.83801 0.84369 0.85830 0.86664 0.87824 0.90364 0.92239 0.94419 0.95532 0.95695 0.98349 0.99183 1.01595 1.03318 1.04016 1.06924 1.07141 1.11242 1.13729 1.14722 1.16965 1.19444 1.22008 1.23449 1.26852 1.30896 1.38542 1.49280 1.51501 1.63817 1.65890 4.62894 4.66185 4.77092 5.12034 5.13895 5.19339 6.23692 7.34604 22.31078 22.32365 22.45955 22.47425 22.56573 22.59246 22.61021 22.62824 22.71449 22.73841 41.42303 41.44885 41.46262 41.49425 166.59771 191.57557 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 22 23 24 25 26 27 28 29 S P O O O O C C C C C C C C C C H H H H H H H H H H H H H -0.020223 1.100563 -0.493367 -0.488410 -0.204594 -0.604582 -0.467949 0.427197 -0.222754 -0.360535 -0.303420 -0.652536 -0.169469 -0.777780 0.315220 -0.466418 0.237983 0.247659 0.243888 0.219688 0.308249 0.273065 0.210396 0.236667 0.239412 0.261577 0.336321 0.293894 0.280256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O O O C C C C C C C C C C -0.020223 1.100563 -0.493367 -0.488410 -0.204594 -0.604582 0.017693 0.427197 0.240822 -0.052286 -0.030355 0.033939 0.092108 -0.147564 0.315220 -0.186162 0.00000 4.73260599e-01 1.98505793e-01 -1.10516934e+00 1.90676061e+02 -8.07372875e+00 1.71052760e+02 -3.63038315e+00 1.59328795e+00 1.30437157e+02 -12.9041 -3.9351 -0.0010 0.0013 0.0025 4.1313 18.3368 22.0742 35.8991 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1434 20.8067 35.8695 38.7924 47.7341 49.2892 59.3083 100.2488 111.4013 160.7900 170.3721 171.4858 198.4852 233.7705 239.2858 263.2800 282.8988 311.2164 318.8565 336.7898 382.7735 418.0937 432.3703 464.2179 588.8187 609.7609 622.4359 635.4839 643.2857 663.5185 695.2208 708.0445 730.6161 784.3649 813.2800 848.8308 869.3179 875.5689 882.3606 889.1327 960.3004 962.7548 982.3236 991.2052 1013.5211 1032.1779 1060.0098 1106.0601 1130.3134 1143.5653 1183.9541 1205.6847 1243.3074 1255.0610 1259.5065 1260.7448 1352.3435 1354.9431 1391.4891 1394.0755 1424.5240 1455.4271 1464.7733 1477.1628 1484.7237 1485.3999 1585.5132 2140.0937 2987.4037 2989.9675 2997.9386 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