Gaussian 09 GINC-KIMIK2034 CBGUSER 000004838 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 154.12339999999995 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10741.inp" -scrdir="/scratch/" chk=000004838.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 6 21 9 10 20 7 8 11 9 12 13 10 14 15 16 17 18 19 1.6305 1.45 1.4502 1.7701 0.9861 1.4633 1.4634 1.0203 1.5276 1.5274 1.0976 1.5274 1.0962 1.0975 1.5275 1.0981 1.0965 1.0955 1.0967 1.0968 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 9 9 10 1 1 1 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 5 5 5 7 7 16 5 5 5 8 8 18 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 21 10 20 20 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 108.8695 108.8295 97.2986 121.7491 108.7357 108.5942 115.5051 111.4615 108.8632 108.8706 110.8204 110.8206 106.4216 110.4758 109.7324 108.4573 111.1307 110.4876 110.6643 109.2051 108.7797 106.4417 111.1386 110.152 110.2926 109.4514 109.2951 106.3919 111.4529 108.9081 109.854 109.5011 110.3669 106.6271 111.4603 109.8509 108.9093 110.3711 109.4841 106.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 6 2 2 2 3 3 3 4 4 4 10 10 10 20 20 20 9 9 9 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 6 6 6 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 7 8 11 7 8 11 7 8 11 7 16 17 7 16 17 8 18 19 8 18 19 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 5 16 17 5 16 17 5 16 17 5 18 19 5 18 19 5 18 19 41.1407 175.8957 -71.5648 -67.1848 169.7902 52.0672 -179.9987 56.9762 -60.7467 45.5459 -77.4792 164.7979 -58.687 -179.6 63.9599 61.4169 -59.4961 -175.9362 58.6684 -63.9869 179.5656 -61.4312 175.9136 59.466 -175.417 63.1917 -54.444 -52.1928 -173.5842 68.7802 67.3429 -54.0484 -171.6841 175.3993 53.9192 -63.2226 52.1753 -69.3048 173.5534 -68.1275 170.3924 53.2505 55.5673 176.1329 -66.7849 177.7062 -61.7281 55.3541 -66.5073 54.0583 171.1406 -55.5323 66.824 -176.0928 66.3565 -171.2872 -54.204 -177.4923 -55.136 61.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3594 LenP2D= 12471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.37D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00152 0.00553 0.00638 0.00701 0.01774 0.02376 0.02829 0.03719 0.04263 0.04370 0.04964 0.05181 0.05443 0.05742 0.05959 0.06114 0.06702 0.07082 0.07431 0.07536 0.07997 0.08442 0.09021 0.09562 0.09564 0.11769 0.12272 0.12327 0.13042 0.14355 0.15514 0.16322 0.17509 0.19420 0.21177 0.25259 0.28257 0.28690 0.28869 0.29570 0.33126 0.33913 0.33956 0.34000 0.34045 0.34077 0.34186 0.34234 0.34382 0.35696 0.36070 0.37614 0.44526 0.50150 0.56698 0.94791 RFO step: Lambda=-1.35850618D-07. 1 2 3 0.00112422 0.00000120 0.00000000 0.00000116 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.55864 3.06265 3.06633 3.79438 1.88921 2.78092 2.77998 1.94189 2.87390 2.87900 2.08667 2.97860 2.08637 2.09013 2.97698 2.09172 2.08717 2.08584 2.09228 2.09254 2.08580 1.91550 1.89729 1.62242 2.06673 1.95325 1.95588 1.87838 1.97273 1.97040 1.96976 1.89174 1.88630 1.72044 1.99566 1.97504 1.97027 1.87795 1.93978 1.92725 1.92077 1.91072 1.88747 1.87495 1.93308 1.94505 1.89889 1.92386 1.88778 1.97941 1.91137 1.89242 1.90203 1.90108 1.87469 1.97546 1.89418 1.91240 1.90102 1.90288 1.87528 -1.25407 1.03140 3.02971 -1.40743 2.70399 0.65186 2.90921 0.73744 -1.31469 0.53966 -1.63211 2.59895 -0.94091 -3.06962 1.17296 1.32142 -0.80729 -2.84789 0.94847 -1.16400 3.07631 -1.31419 2.85653 0.81365 -3.08649 1.09266 -1.00205 -0.98132 -3.08535 1.10312 1.30745 -0.79659 -2.89129 3.09694 1.02530 -1.07719 0.98875 -1.08288 3.09781 -1.30234 2.90922 0.80673 0.92561 3.05951 -1.18340 3.04158 -1.10770 0.93258 -1.16934 0.96457 3.00484 -0.93990 1.16870 -3.07306 1.15362 -3.02097 -0.97954 -3.06227 -0.95367 1.08776 -0.00018 -0.00002 0.00006 0.00013 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00010 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00014 0.00026 0.00011 -0.00003 0.00013 0.00012 0.00004 0.00000 0.00008 -0.00001 -0.00007 0.00004 0.00005 -0.00007 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00037 0.00031 -0.00025 -0.00023 -0.00004 0.00017 -0.00013 -0.00020 -0.00017 0.00015 -0.00048 0.00004 0.00008 0.00009 0.00008 0.00018 0.00000 0.00003 -0.00002 -0.00007 -0.00011 0.00016 -0.00003 -0.00001 -0.00013 0.00003 -0.00003 0.00001 0.00004 -0.00011 -0.00004 0.00005 0.00005 -0.00005 -0.00005 0.00005 0.00005 -0.00005 0.00005 0.00101 0.00097 0.00113 0.00129 0.00140 0.00146 0.00119 0.00131 0.00136 0.00183 0.00194 0.00199 -0.00019 -0.00018 -0.00019 -0.00073 -0.00072 -0.00074 0.00025 0.00025 0.00020 0.00081 0.00081 0.00075 0.00098 0.00089 0.00102 0.00052 0.00044 0.00057 0.00081 0.00072 0.00085 -0.00055 -0.00048 -0.00041 -0.00045 -0.00037 -0.00031 -0.00073 -0.00065 -0.00059 -0.00013 -0.00009 -0.00003 -0.00003 0.00000 0.00006 -0.00023 -0.00019 -0.00013 0.00000 -0.00006 0.00000 -0.00002 -0.00008 -0.00002 -0.00011 -0.00017 -0.00011 -0.00025 -0.00005 -0.00008 0.00071 0.00003 -0.00010 -0.00006 -0.00001 0.00000 -0.00007 0.00000 0.00008 -0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00050 0.00004 0.00028 0.00014 0.00011 -0.00007 -0.00016 0.00001 0.00014 0.00011 -0.00003 -0.00009 -0.00016 0.00000 0.00017 0.00007 -0.00001 0.00011 0.00003 -0.00006 -0.00009 0.00002 -0.00007 -0.00005 -0.00002 0.00005 0.00007 0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 0.00002 -0.00003 0.00226 0.00210 0.00214 -0.00014 -0.00007 -0.00004 0.00025 0.00033 0.00036 0.00002 0.00009 0.00012 0.00000 0.00003 0.00001 0.00028 0.00031 0.00029 0.00011 0.00005 0.00010 -0.00019 -0.00025 -0.00019 0.00012 0.00014 0.00002 -0.00002 0.00000 -0.00012 0.00024 0.00026 0.00014 0.00000 0.00001 0.00003 0.00010 0.00011 0.00013 -0.00021 -0.00020 -0.00018 -0.00006 -0.00008 -0.00012 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00009 -0.00014 -0.00012 -0.00011 -0.00021 -0.00019 -0.00018 -0.00011 -0.00010 -0.00009 -0.00062 0.00009 0.00018 0.00082 0.00000 0.00003 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00049 0.00041 0.00058 -0.00011 -0.00012 -0.00011 0.00001 -0.00013 -0.00006 -0.00006 0.00012 -0.00058 -0.00012 0.00008 0.00026 0.00015 0.00017 0.00011 0.00005 -0.00009 -0.00016 -0.00009 0.00009 -0.00008 -0.00003 -0.00008 0.00010 -0.00001 0.00001 0.00004 -0.00005 -0.00006 0.00002 0.00004 -0.00007 -0.00006 0.00003 0.00012 -0.00003 0.00001 0.00327 0.00307 0.00327 0.00115 0.00134 0.00142 0.00145 0.00164 0.00172 0.00184 0.00203 0.00212 -0.00019 -0.00015 -0.00019 -0.00045 -0.00041 -0.00045 0.00036 0.00030 0.00030 0.00062 0.00056 0.00056 0.00110 0.00104 0.00104 0.00050 0.00044 0.00045 0.00105 0.00098 0.00099 -0.00055 -0.00047 -0.00038 -0.00034 -0.00026 -0.00017 -0.00094 -0.00086 -0.00077 -0.00019 -0.00018 -0.00015 0.00000 0.00001 0.00004 -0.00026 -0.00025 -0.00022 -0.00014 -0.00018 -0.00012 -0.00022 -0.00027 -0.00020 -0.00023 -0.00027 -0.00020 3.55801 3.06274 3.06651 3.79520 1.88921 2.78095 2.78004 1.94192 2.87389 2.87901 2.08665 2.97861 2.08638 2.09017 2.97697 2.09172 2.08716 2.08583 2.09227 2.09253 2.08579 1.91501 1.89770 1.62300 2.06662 1.95313 1.95577 1.87840 1.97260 1.97034 1.96969 1.89186 1.88573 1.72032 1.99574 1.97530 1.97042 1.87812 1.93989 1.92730 1.92068 1.91056 1.88738 1.87505 1.93300 1.94502 1.89881 1.92396 1.88777 1.97941 1.91141 1.89238 1.90197 1.90110 1.87473 1.97538 1.89412 1.91243 1.90114 1.90286 1.87529 -1.25080 1.03447 3.03298 -1.40628 2.70533 0.65328 2.91065 0.73908 -1.31297 0.54150 -1.63008 2.60106 -0.94110 -3.06977 1.17278 1.32097 -0.80769 -2.84834 0.94883 -1.16369 3.07662 -1.31357 2.85709 0.81421 -3.08539 1.09370 -1.00100 -0.98082 -3.08492 1.10357 1.30849 -0.79560 -2.89030 3.09638 1.02483 -1.07757 0.98841 -1.08314 3.09764 -1.30327 2.90836 0.80596 0.92542 3.05934 -1.18354 3.04158 -1.10769 0.93262 -1.16960 0.96431 3.00462 -0.94004 1.16851 -3.07318 1.15339 -3.02124 -0.97974 -3.06249 -0.95394 1.08755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000025 0.004180 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.944460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 6 21 9 10 20 7 8 11 9 12 13 10 14 15 16 17 18 19 1.8831 1.6207 1.6226 2.0079 0.9997 1.4716 1.4711 1.0276 1.5208 1.5235 1.1042 1.5762 1.1041 1.106 1.5754 1.1069 1.1045 1.1038 1.1072 1.1073 1.1038 -DE/DX = -0.0002|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 9 9 10 1 1 1 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 5 5 5 7 7 16 5 5 5 8 8 18 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 21 10 20 20 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 109.75 108.7068 92.9577 118.4151 111.913 112.0636 107.6234 113.0291 112.8957 112.8589 108.3886 108.0771 98.5738 114.343 113.1616 112.8881 107.5985 111.1415 110.4232 110.0521 109.4763 108.1443 107.4268 110.7574 111.443 108.7985 110.2292 108.1621 113.4117 109.5134 108.428 108.9781 108.9238 107.4118 113.1853 108.5285 109.5722 108.9202 109.0271 107.4456 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 6 2 2 2 3 3 3 4 4 4 10 10 10 20 20 20 9 9 9 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 6 6 6 12 12 12 13 13 13 6 6 6 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 21 21 21 7 8 11 7 8 11 7 8 11 7 16 17 7 16 17 8 18 19 8 18 19 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 5 16 17 5 16 17 5 16 17 5 18 19 5 18 19 5 18 -71.853 59.0948 173.5896 -80.6397 154.9274 37.3489 166.6854 42.2524 -75.3261 30.9201 -93.5129 148.9087 -53.9103 -175.8764 67.2058 75.7118 -46.2543 -163.172 54.3432 -66.6921 176.2598 -75.2977 163.667 46.6189 -176.8429 62.6048 -57.413 -56.2255 -176.7778 63.2043 74.9113 -45.641 -165.6589 177.4413 58.7456 -61.7183 56.6512 -62.0445 177.4916 -74.6183 166.686 46.2221 53.0334 175.2972 -67.8036 174.2699 -63.4663 53.433 -66.9983 55.2655 172.1648 -53.8524 66.9613 -176.0736 66.0975 -173.0888 -56.1238 -175.4549 -54.6412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.12339999999995 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630510 0.000000 1.449991 2.508043 0.000000 1.450210 2.507594 2.533488 0.000000 4.535581 5.290338 5.348002 4.769180 0.000000 1.770117 2.554449 2.623857 2.621736 2.918839 0.000000 2.718286 3.035629 3.945559 2.980349 2.471621 1.527590 0.000000 2.718169 3.943368 3.083608 3.283271 2.471867 1.527440 2.509788 0.000000 4.098345 4.424975 5.140110 4.410901 1.463266 2.519665 1.527394 2.898832 0.000000 4.098376 5.068245 4.536924 4.613468 1.463359 2.519720 2.898799 1.527468 2.418565 0.000000 2.331673 2.619846 2.839729 3.500992 3.356339 1.097645 2.161155 2.144645 2.821317 2.809456 0.000000 2.951811 2.650951 4.248793 3.274666 3.408131 2.169639 1.096186 3.464556 2.153157 3.878864 2.466377 0.000000 2.878946 3.422096 4.201452 2.578338 2.764559 2.172888 1.097541 2.834978 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3.102194 2.506019 3.751766 2.585964 0.000000 5.067295 6.222289 5.333128 5.808379 2.114310 3.456460 3.954576 2.198583 3.400939 1.103756 3.890747 4.985203 4.207246 2.494110 2.554843 4.215259 3.752055 1.782496 0.000000 5.072466 6.108448 5.959575 5.266712 1.027605 3.430586 2.924185 2.915529 2.097203 2.096330 4.167380 3.910216 2.844432 2.814602 3.900688 2.373715 2.972819 2.974076 2.375544 0.000000 2.384466 0.999729 3.130680 3.014867 6.529386 3.737320 4.232936 4.991726 5.645197 6.207072 3.554241 3.750406 4.579340 5.340230 5.094083 6.265109 5.685381 6.263371 7.121674 6.980599 0.000000 2.0422293 0.6814404 0.6108606 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= 129 129 129 129 130 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 18387 LenC2= 3550 LenP2D= 12066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.67D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.187693008721 -874.367009053655 -0.179316044935 -874.571945207022 -0.204936153366 -873.602385606925 0.969559600097 -874.592425419956 -0.990039813031 -874.675025344980 -0.082599925024 -874.695882776109 -0.020857431129 -874.698715319298 -0.002832543189 -874.698780822680 -0.000065503382 -874.698783455700 -0.000002633020 -874.698779993406 0.000003462295 -874.698780099695 -0.000000106289 -874.698780181376 -0.000000081681 -874.698780283370 -0.000000101994 -874.698780293552 -0.000000010182 -874.698780294721 -0.000000001169 -874.698780294870 -0.000000000149 -874.698780294895 -0.000000000025 -874.698780294893 0.000000000002 -874.698780295 19 8.732942148653e+02 -3.513344402375e+03 1.038978411676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13174501e+00 -2.77935481e-01 1.17835170e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.075787950 -0.027545798 0.045718729 0.036418208 -0.079011872 0.042331829 0.078458783 0.151013695 0.057914713 0.019049966 -0.047591604 -0.160930360 -0.014198922 -0.000225316 0.005689241 -0.059856787 -0.000518482 0.008969391 0.009135061 -0.012330482 0.002169625 0.010460919 0.013712350 0.001084216 -0.002896871 -0.003059514 -0.000913964 -0.003146220 0.002793895 -0.002469878 0.002288369 0.000149648 0.006116941 0.004419887 -0.005458549 0.002341240 0.001750177 0.001809287 -0.006098982 0.000149429 -0.000917987 -0.007007403 0.004162459 0.005676259 0.002646829 -0.002275479 -0.005252182 -0.002159429 -0.002640277 0.002059710 0.006744288 -0.001810346 -0.001955404 0.006656422 -0.002513850 0.005174375 -0.002063150 -0.005106170 -0.000178558 -0.010666336 0.003939614 0.001656530 0.003926035 0.160930360 0.036488353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.786775575157 -874.786902227715 -0.000126652558 -874.786900314680 0.000001913035 -874.786902628135 -0.000002313455 -874.786903260665 -0.000000632530 -874.786926540215 -0.000023279550 -874.786926054528 0.000000485687 -874.786926563170 -0.000000508642 -874.786926715326 -0.000000152156 -874.786926762965 -0.000000047638 -874.786926771223 -0.000000008258 -874.786926771801 -0.000000000578 -874.786926771831 -0.000000000030 -874.786926771837 -0.000000000005 -874.786926772 14 8.715190535168e+02 -3.422781849046e+03 9.955754392776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -88.297494 -18.795465 -18.778331 -18.777983 -14.005660 -9.976085 -9.949336 -9.948112 -9.928225 -9.924824 -7.888671 -5.908518 -5.907793 -5.904891 -0.988744 -0.910006 -0.889395 -0.858067 -0.762217 -0.709323 -0.645948 -0.596321 -0.582462 -0.540477 -0.480514 -0.471121 -0.448511 -0.430891 -0.424059 -0.412566 -0.394372 -0.381962 -0.369244 -0.364734 -0.356466 -0.336165 -0.319247 -0.318547 -0.278418 -0.269694 -0.252716 -0.251912 -0.240096 -0.193500 -0.118827 -0.069153 -0.013421 0.014277 0.049031 0.053427 0.082473 0.083406 0.091732 0.101883 0.118624 0.132777 0.139633 0.151214 0.158427 0.163412 0.177165 0.188543 0.194761 0.201917 0.234034 0.264012 0.279185 0.286180 0.292098 0.300861 0.328045 0.333507 0.342237 0.372386 0.381818 0.416417 0.423120 0.454894 0.460243 0.481064 0.495155 0.525805 0.568576 0.596223 0.606772 0.617479 0.633236 0.651775 0.717336 0.752425 0.757132 0.766166 0.789083 0.803689 0.824705 0.832363 0.866205 0.918674 0.929301 0.932940 0.968501 0.991519 1.009364 1.030276 1.080658 1.088726 1.129842 1.140166 1.162910 1.186547 1.267456 1.302597 1.360470 1.440333 1.450911 1.595899 5.059010 5.075787 5.089204 7.261110 22.434370 22.556601 22.557563 22.626401 22.639877 31.467348 41.361997 41.404750 41.447804 191.477968 121.098080 29.119786 29.118688 29.118838 22.049028 15.956713 15.958951 15.958953 15.956816 15.956733 18.406731 17.469364 17.474558 17.477267 2.590960 2.769062 2.879578 1.678649 1.606164 1.437353 2.405798 1.459799 1.961950 1.309600 1.340623 1.814863 1.841604 1.070478 1.215057 2.142546 1.742744 1.629807 1.586855 1.208232 1.928415 1.173915 1.164247 1.378645 2.201741 2.313182 2.149413 2.339673 2.461215 1.836854 3.270854 2.836179 2.841963 2.849155 1.413155 1.284347 1.090301 1.353863 1.165028 1.285565 1.516260 1.150172 1.474995 1.313909 1.568944 1.398538 1.074414 1.125691 1.455890 1.418279 1.781282 1.353232 1.631590 1.622110 1.410799 1.698915 1.557724 1.560286 1.692618 2.346494 2.165382 2.771898 2.282224 2.297866 2.487250 2.458193 2.238829 2.383982 2.484085 2.256346 2.362090 2.504154 2.470538 2.491857 2.761148 2.518350 2.602386 2.636001 2.466875 2.530629 2.983415 2.654430 2.984784 2.905382 3.003032 3.259745 3.007497 2.983405 3.071222 2.797719 2.558013 2.699594 2.688190 2.779294 2.806347 2.669877 2.928885 4.398842 4.674746 3.641253 3.250917 4.665383 13.827639 13.864674 13.877890 29.653354 57.417117 57.410705 57.397546 57.371111 57.388002 80.073769 105.860933 105.856385 105.853746 495.229472 8.715190535168D+02 PT1732.700S 2017-04-14T17:02:13.000+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 S O O O N C C C C C H H H H H H H H H H H 1.236528 -0.584421 -0.550672 -0.532982 -0.185903 -0.498053 -0.361331 -0.386767 -0.477034 -0.475072 0.284203 0.234098 0.254825 0.237025 0.244959 0.242419 0.213875 0.216294 0.242609 0.249898 0.395503 0.00000 -9.97608 -9.94934 -9.94811 -9.92823 -9.92482 -7.88867 -5.90852 -5.90779 -5.90489 -0.98874 -0.91001 -0.88940 -0.85807 -0.76222 -0.70932 -0.64595 -0.59632 -0.58246 -0.54048 -0.48051 -0.47112 -0.44851 -0.43089 -0.42406 -0.41257 -0.39437 -0.38196 -0.36924 -0.36473 -0.35647 -0.33617 -0.31925 -0.31855 -0.27842 -0.26969 -0.25272 -0.25191 -0.24010 -0.19350 -0.11883 -0.06915 -0.01342 0.01428 0.04903 0.05343 0.08247 0.08341 0.09173 0.10188 0.11862 0.13278 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74116 1.22719 0.97950 1.00410 1.17782 0.54689 1.79899 1.79477 1.79450 0.20974 0.20911 0.20959 0.71468 0.67195 0.66284 0.53713 0.32938 0.37308 1.13263 0.85925 0.96117 0.96017 1.05813 1.18155 1.10146 0.34692 0.50312 0.48083 1.13288 0.85887 0.98290 1.01709 1.17365 0.87365 1.20636 0.47899 0.31266 0.48503 1.13288 0.85889 0.98183 1.01661 1.21219 1.13755 0.90529 0.50128 0.44938 0.32903 1.15932 0.83109 0.83698 0.70275 1.17577 0.89844 0.98259 0.44975 0.04620 0.14128 1.17455 0.81388 0.73182 0.72323 0.68702 0.91508 0.93756 0.09552 0.04670 0.20795 1.17427 0.81423 0.72518 0.62123 0.86232 0.88048 0.92913 0.06042 0.12578 0.18047 1.17428 0.81423 0.72386 0.63114 0.86107 0.88413 0.92459 0.06123 0.12732 0.18345 1.17435 0.81425 0.73092 0.64289 0.83554 0.85085 0.93731 0.10707 0.12161 0.24167 1.17435 0.81426 0.73115 0.64321 0.83953 0.85192 0.93224 0.11048 0.12355 0.23396 0.50698 0.18345 0.50881 0.24514 0.50772 0.24995 0.50975 0.26164 0.50812 0.24369 0.51430 0.24572 0.51383 0.26396 0.51360 0.26494 0.51434 0.24445 0.50431 0.22847 0.47573 0.14907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C H H H H H H H H H H H 1.017581 -0.585234 -0.522084 -0.524936 -0.224160 -0.333306 -0.373509 -0.385285 -0.456455 -0.454641 0.309567 0.246052 0.242325 0.228608 0.248199 0.239975 0.222218 0.221463 0.241204 0.267220 0.375196 0.00000 -1.47304391e+00 -3.81122193e-01 2.61467287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7441 -0.9687 0.6646 3.9241 -75.4771 -68.4587 -69.8507 -6.4228 7.2035 -1.8449 -4.2149 2.8034 1.4115 -6.4228 7.2035 -1.8449 10.0526 -9.6574 -15.0122 -29.6468 -24.9855 5.8348 -28.6717 3.4450 -5.8533 -8.1144 -1751.1787 -495.3732 -271.7579 -95.9531 71.7422 -21.8247 0.6335 -19.9052 3.4252 -362.3741 -317.4497 -129.7382 -29.4444 -4.5349 4.4807 0 -874.7869268 8.375E-9 4.22E-5 -3.1336875,2.0842894,1.0493981,-4.7752156,5.3556032,-1.3716616 C01 [X(C5H11N1O3S1)] -1.4730439 -0.3811222 0.2614673 @ 0.000114968 -0.000074679 0.000157196 -0.000004952 0.000133761 -0.000142419 -0.000006450 -0.000018270 0.000024281 0.000017199 -0.000013954 -0.000059538 0.000011116 -0.000015475 -0.000003188 -0.000145881 -0.000005332 0.000020785 0.000015075 0.000000310 0.000013421 0.000007754 0.000024727 -0.000006093 -0.000018355 0.000003391 -0.000014799 -0.000000004 -0.000003676 0.000004905 0.000016979 0.000008227 0.000003301 -0.000005099 -0.000009654 -0.000008988 -0.000006671 -0.000004930 -0.000011377 -0.000002194 -0.000000693 0.000005281 0.000000907 -0.000001439 0.000002641 0.000008133 -0.000008634 -0.000004729 0.000007149 -0.000007128 0.000003609 -0.000006482 -0.000008632 0.000009775 -0.000004082 0.000000185 0.000009890 -0.000008700 -0.000002424 0.000000606 0.000009590 0.000004321 -0.000004562 154.12339999999995 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000004838 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8603.inp" -scrdir="/scratch/" chk=000004838-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000159 0.000048 0.030457 0.010263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.9004581462 130 296 130 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.883149 0.000000 1.620688 2.869760 0.000000 1.622629 2.852932 2.786098 0.000000 4.773826 5.595952 5.651288 5.247712 0.000000 2.007899 2.822785 3.014498 3.018657 2.904980 0.000000 2.875950 3.379044 4.257950 3.195776 2.548198 1.520802 0.000000 2.872479 4.148930 3.264166 3.764964 2.543758 1.523502 2.558120 0.000000 4.304120 4.722087 5.492686 4.723592 1.471602 2.499354 1.576206 2.959345 0.000000 4.300071 5.273193 4.792965 5.111589 1.471102 2.498072 2.960580 1.575352 2.454292 0.000000 2.431468 2.572102 3.214802 3.742396 3.430911 1.104218 2.202988 2.202032 2.899470 2.891774 0.000000 3.065956 2.961140 4.587326 3.316522 3.483606 2.177835 1.104061 3.511184 2.212856 3.942546 2.483419 0.000000 3.004988 3.873875 4.402017 2.779463 2.865296 2.170280 1.106050 2.851104 2.206876 3.394433 3.102371 1.789652 0.000000 3.018342 4.609325 3.410550 3.464604 2.843346 2.177519 2.848110 1.106891 3.377971 2.197897 3.107359 3.863276 2.695809 0.000000 3.056951 4.315255 2.884201 4.203966 3.482864 2.184317 3.513764 1.104485 3.948552 2.214699 2.489747 4.346202 3.862284 1.790878 0.000000 5.069742 5.406954 6.384832 5.208586 2.114018 3.455830 2.198710 3.949087 1.103777 3.400168 3.900214 2.559533 2.498931 4.182100 4.986528 0.000000 4.656939 4.721696 5.766412 5.338491 2.102756 2.790634 2.200507 3.389122 1.107186 2.753261 2.751230 2.496420 3.107541 4.073070 4.193260 1.782014 0.000000 4.644303 5.291977 5.057152 5.695468 2.103715 2.780951 3.380136 2.199811 2.750442 1.107325 2.733131 4.172076 4.078188 3.102194 2.506019 3.751766 2.585964 0.000000 5.067294 6.222289 5.333128 5.808378 2.114310 3.456459 3.954575 2.198583 3.400939 1.103756 3.890747 4.985203 4.207245 2.494110 2.554843 4.215258 3.752055 1.782495 0.000000 5.072466 6.108448 5.959575 5.266712 1.027606 3.430587 2.924185 2.915529 2.097203 2.096331 4.167380 3.910216 2.844432 2.814603 3.900689 2.373715 2.972819 2.974076 2.375544 0.000000 2.384466 0.999728 3.130680 3.014866 6.529385 3.737320 4.232936 4.991726 5.645197 6.207071 3.554240 3.750405 4.579340 5.340230 5.094082 6.265108 5.685380 6.263371 7.121673 6.980598 0.000000 C5H11NO3S 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 0 154.12339999999995 AuxInfo=1/0/N:7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21SOO1O1NCCCCCHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5s7;s5s8;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0422296 0.6814404 0.6108606 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= 3741 NPrTT= 18387 LenC2= 3550 LenP2D= 12066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.67D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.228908706746 -874.376064626347 -0.147155919601 -874.201882537062 0.174182089285 -873.793909572182 0.407972964880 -873.793881269039 0.000028303143 -872.330738998849 1.463142270190 -873.713999813579 -1.383260814730 -870.746721512484 2.967278301094 -874.551954383897 -3.805232871412 -874.735258167784 -0.183303783887 -874.776230413879 -0.040972246095 -874.775167776361 0.001062637517 -874.772210577560 0.002957198802 -874.786245903043 -0.014035325483 -874.786907262217 -0.000661359174 -874.786949866232 -0.000042604015 -874.786950852429 -0.000000986197 -874.786950996233 -0.000000143804 -874.786950999495 -0.000000003263 -874.786950999688 -0.000000000193 -874.786950999687 0.000000000002 -874.786950999707 -0.000000000020 -874.786951000 22 8.715189704572e+02 -3.422781813481e+03 9.955754338778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387097. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 3.84D+02 1.50D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 2.02D+02 3.33D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 6.28D-01 1.48D-01. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 4.23D-04 2.78D-03. 37 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 4.22D-08 2.36D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 3.04D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.52D-09 XBig12= 4.67D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.954 0.576 93.429 2.022 -0.133 81.541 242.291 -11.277 211.831 3.539 -8.028 203.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.800S 2017-04-14T17:05:15.000+02:00 -88.29749 -18.79547 -18.77833 -18.77798 -14.00566 -9.97609 -9.94934 -9.94811 -9.92823 -9.92482 -7.88867 -5.90852 -5.90779 -5.90489 -0.98874 -0.91001 -0.88939 -0.85807 -0.76222 -0.70933 -0.64595 -0.59632 -0.58246 -0.54048 -0.48051 -0.47112 -0.44851 -0.43089 -0.42406 -0.41256 -0.39437 -0.38196 -0.36925 -0.36474 -0.35647 -0.33617 -0.31925 -0.31855 -0.27842 -0.26969 -0.25271 -0.25191 -0.24010 -0.19350 -0.11883 -0.06915 -0.01342 0.01428 0.04903 0.05343 0.08247 0.08341 0.09173 0.10188 0.11862 0.13277 0.13963 0.15121 0.15843 0.16341 0.17717 0.18854 0.19476 0.20192 0.23403 0.26401 0.27919 0.28618 0.29210 0.30086 0.32803 0.33351 0.34223 0.37239 0.38182 0.41642 0.42312 0.45490 0.46024 0.48107 0.49516 0.52580 0.56858 0.59623 0.60677 0.61748 0.63324 0.65178 0.71733 0.75243 0.75712 0.76616 0.78908 0.80369 0.82470 0.83237 0.86621 0.91867 0.92930 0.93294 0.96850 0.99150 1.00936 1.03028 1.08066 1.08873 1.12984 1.14016 1.16291 1.18655 1.26745 1.30261 1.36047 1.44033 1.45092 1.59591 5.05902 5.07579 5.08921 7.26111 22.43437 22.55660 22.55756 22.62640 22.63988 31.46734 41.36200 41.40475 41.44781 191.47797 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 S O O O N C C C C C H H H H H H H H H H H 1.017635 -0.585238 -0.522105 -0.524952 -0.224172 -0.333287 -0.373582 -0.385338 -0.456419 -0.454664 0.309575 0.246059 0.242329 0.228625 0.248219 0.239982 0.222224 0.221477 0.241208 0.267229 0.375196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 1.017635 -0.210042 -0.522105 -0.524952 0.043057 -0.023713 0.114806 0.091506 0.005787 0.008021 0.00000 1.45566403e+00 -4.03308919e-01 -3.19266066e-01 1.33953909e+02 5.76033800e-01 9.34291148e+01 2.02187147e+00 -1.32726934e-01 8.15408804e+01 -13.6482 -7.8730 -0.0023 0.0008 0.0011 12.1184 27.4447 84.2996 111.6145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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