Gaussian 09 GINC-KIMIK2024 CBGUSER 000219213 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20343.inp" -scrdir="/scratch/" chk=000219213.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219213 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 28 13 29 12 13 6 7 8 9 10 14 15 11 16 17 18 19 20 21 22 23 12 24 25 13 26 27 1.3739 0.9959 1.3677 1.0138 1.2136 1.2112 1.5507 1.5534 1.541 1.5416 1.5318 1.1085 1.1142 1.5336 1.1107 1.109 1.0955 1.0953 1.0944 1.0961 1.0952 1.095 1.4987 1.1121 1.1183 1.5029 1.112 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 12 13 6 6 6 7 7 8 5 5 5 10 10 14 5 5 5 11 11 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 3 2 2 4 1 2 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 28 29 7 8 9 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 4 11 11 112.9713 113.0574 112.7378 109.954 107.7374 107.9441 109.4937 108.9196 114.5416 108.9179 109.0283 109.0913 109.8352 104.9886 115.4679 109.6378 108.4414 109.3182 108.4537 104.9951 111.3222 111.6256 112.122 106.984 107.2441 107.2616 111.7248 111.6698 111.5226 107.2936 107.3209 107.0421 110.7826 110.7461 111.2074 110.5975 107.9357 105.4125 109.8581 111.0994 110.1239 110.7618 108.9074 106.0044 118.9899 110.2478 130.76 120.7689 110.4826 128.7114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 28 28 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 24 24 25 25 7 7 26 26 27 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 10 4 11 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 4 2 4 2 4 1.1755 -178.3241 10.7569 -167.2125 60.0825 -177.4666 -63.4252 -60.4176 62.0334 176.0748 -178.9916 -56.5407 57.5007 55.0418 -68.945 176.9398 176.6871 52.7003 -61.4149 -64.8766 171.1366 57.0214 -54.9207 -174.3964 65.224 -178.274 62.2503 -58.1292 62.9232 -56.5525 -176.9321 -59.9526 60.2231 179.9387 62.984 -176.8404 -57.1248 -179.1877 -59.0121 60.7035 -160.2246 76.6733 -40.187 77.4185 -45.6835 -162.5438 -37.1505 -160.2525 82.8872 -83.0015 39.9096 157.047 41.1524 164.0636 -78.7991 155.107 -81.9818 35.1555 -129.2258 51.352 -6.0379 174.5399 108.8008 -70.6214 118.2582 -59.5056 -4.8516 177.3845 -121.053 61.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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= 6105 NPrTT= 30702 LenC2= 5814 LenP2D= 19991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00238 0.00298 0.00410 0.00567 0.00914 0.01169 0.01793 0.02009 0.02053 0.03295 0.03573 0.04003 0.04382 0.04468 0.04545 0.04790 0.04920 0.04941 0.05283 0.05357 0.05396 0.05463 0.05480 0.05725 0.06352 0.07364 0.08877 0.09078 0.09172 0.09768 0.12610 0.12817 0.13381 0.13557 0.15252 0.15522 0.15907 0.16001 0.16002 0.16018 0.16074 0.16298 0.16491 0.18140 0.21855 0.23878 0.24225 0.24793 0.25288 0.26712 0.27519 0.28119 0.28492 0.28953 0.29507 0.30501 0.31775 0.32268 0.32395 0.32452 0.32496 0.32633 0.32726 0.32852 0.33140 0.34138 0.34171 0.34207 0.34221 0.34257 0.34327 0.34808 0.39721 0.43487 0.47980 0.48492 0.51537 0.63003 0.80236 0.98899 RFO step: Lambda=-1.26581416D-06. 1 2 3 0.00178456 0.00000379 0.00000000 0.00000241 0.00000022 0.00000022 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 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.63384 1.88409 2.62774 1.90434 2.38088 2.37494 2.95417 2.96175 2.93626 2.93664 2.94235 2.09479 2.08629 2.94956 2.09349 2.09361 2.09104 2.09090 2.08984 2.08911 2.09023 2.09065 2.86189 2.08110 2.09310 2.87025 2.08164 2.08942 1.90971 1.90689 1.98819 1.92292 1.86912 1.87403 1.91243 1.89569 2.02589 1.87844 1.89967 1.88555 1.91024 1.85657 2.05718 1.92048 1.86442 1.87841 1.88166 1.85110 1.93574 1.93387 1.94996 1.88076 1.88532 1.87545 1.95181 1.93274 1.93438 1.87571 1.88560 1.88089 1.95876 1.94889 1.92577 1.89748 1.84704 1.88154 1.92466 1.95891 1.88212 1.92335 1.88176 1.89064 2.10043 1.96287 2.21974 2.13820 1.97407 2.16823 0.02276 -3.10204 0.36088 -2.70506 1.09224 -3.07666 -1.07135 -1.01484 1.09944 3.10475 -3.07354 -0.95926 1.04605 0.93187 -1.23017 3.05109 3.06607 0.90404 -1.09788 -1.16128 2.95987 0.95794 -0.98631 -3.07431 1.11819 3.12262 1.03462 -1.05607 1.05594 -1.03206 -3.12275 -1.03307 1.05842 -3.13823 1.13147 -3.06022 -0.97370 -3.10945 -1.01796 1.06856 -2.78967 1.35780 -0.73442 1.38303 -0.75269 -2.84490 -0.63156 -2.76727 1.42369 -1.35723 0.79439 2.87544 0.82570 2.97732 -1.22482 2.81562 -1.31595 0.76510 -2.26304 0.89674 -0.09843 3.06136 1.91865 -1.20474 2.05709 -1.00733 -0.11509 3.10366 -2.17535 1.04341 -0.00014 -0.00002 -0.00005 0.00021 -0.00021 -0.00021 -0.00001 0.00002 -0.00008 0.00008 0.00014 -0.00001 0.00007 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00005 0.00004 0.00009 0.00005 -0.00005 0.00001 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00006 -0.00004 0.00012 -0.00005 -0.00003 -0.00003 -0.00005 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00003 0.00010 -0.00006 -0.00004 -0.00001 -0.00002 0.00004 0.00007 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00007 -0.00002 -0.00004 0.00009 -0.00012 0.00010 -0.00007 0.00001 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00003 -0.00002 0.00004 0.00002 -0.00003 0.00004 0.00003 -0.00002 0.00014 -0.00009 0.00012 -0.00011 0.00015 -0.00008 0.00008 -0.00010 0.00009 -0.00008 0.00011 -0.00007 -0.00019 -0.00006 -0.00005 0.00009 -0.00011 -0.00003 -0.00014 0.00032 -0.00011 0.00009 0.00005 0.00007 0.00009 0.00013 -0.00002 -0.00008 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00003 -0.00001 -0.00007 0.00003 0.00001 0.00032 0.00027 0.00001 -0.00003 0.00013 -0.00006 -0.00011 0.00006 0.00002 0.00016 0.00017 -0.00010 0.00021 -0.00051 0.00007 -0.00018 0.00008 0.00007 -0.00021 0.00019 0.00003 0.00011 -0.00015 -0.00002 -0.00002 0.00005 -0.00024 0.00006 0.00005 0.00013 0.00002 -0.00001 0.00073 -0.00015 -0.00008 -0.00014 -0.00016 -0.00023 0.00030 -0.00028 -0.00011 0.00000 0.00030 -0.00019 0.00025 -0.00026 0.00006 0.00038 -0.00002 -0.00012 0.00233 -0.00170 0.00195 -0.00158 0.00015 0.00014 -0.00029 0.00023 0.00023 -0.00020 0.00010 0.00010 -0.00034 -0.00093 -0.00092 -0.00110 -0.00100 -0.00099 -0.00117 -0.00102 -0.00101 -0.00119 0.00018 0.00012 0.00007 0.00022 0.00016 0.00011 0.00035 0.00029 0.00024 0.00010 0.00015 0.00021 0.00013 0.00017 0.00023 0.00004 0.00008 0.00014 0.00089 0.00065 0.00109 0.00075 0.00051 0.00095 0.00130 0.00107 0.00151 0.00205 0.00206 0.00159 0.00191 0.00193 0.00145 0.00206 0.00208 0.00160 -0.00100 -0.00536 -0.00080 -0.00516 -0.00122 -0.00558 0.00111 -0.00251 0.00127 -0.00236 0.00132 -0.00230 -0.00007 0.00003 -0.00015 0.00026 0.00003 -0.00011 0.00018 -0.00030 -0.00006 0.00001 0.00018 -0.00011 0.00000 -0.00009 0.00005 0.00008 -0.00008 -0.00002 -0.00005 -0.00005 -0.00002 -0.00006 -0.00014 0.00000 -0.00001 0.00010 -0.00006 0.00005 -0.00012 0.00003 0.00022 -0.00026 -0.00004 -0.00013 0.00012 0.00008 -0.00010 -0.00014 -0.00025 0.00013 0.00009 0.00031 0.00026 0.00002 -0.00019 -0.00018 0.00014 -0.00008 -0.00006 -0.00006 0.00008 0.00004 0.00000 -0.00001 0.00018 0.00010 0.00004 -0.00013 -0.00016 -0.00006 -0.00059 -0.00008 -0.00002 0.00016 0.00035 0.00023 -0.00014 0.00008 0.00015 -0.00013 0.00002 0.00003 -0.00034 0.00025 0.00011 -0.00016 0.00004 0.00010 -0.00017 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-0.00003 0.00006 -0.00007 0.00001 -0.00002 0.00005 -0.00006 0.00016 0.00010 0.00001 -0.00014 -0.00007 0.00014 -0.00023 -0.00010 0.00002 0.00019 0.00000 0.00016 -0.00020 0.00004 -0.00013 0.00032 -0.00016 -0.00009 -0.00001 0.00017 0.00023 0.00002 -0.00002 0.00216 -0.00294 0.00236 -0.00095 0.00061 0.00060 0.00033 0.00089 0.00089 0.00062 0.00083 0.00083 0.00056 -0.00156 -0.00153 -0.00153 -0.00191 -0.00188 -0.00188 -0.00184 -0.00181 -0.00180 0.00074 0.00070 0.00065 0.00075 0.00072 0.00066 0.00077 0.00073 0.00067 -0.00002 0.00006 0.00014 0.00033 0.00040 0.00048 0.00019 0.00027 0.00035 -0.00039 -0.00035 -0.00013 -0.00038 -0.00034 -0.00012 -0.00031 -0.00027 -0.00005 0.00158 0.00138 0.00108 0.00152 0.00132 0.00102 0.00156 0.00136 0.00106 0.00524 -0.00028 0.00505 -0.00046 0.00516 -0.00035 0.00094 -0.00245 0.00118 -0.00220 0.00126 -0.00212 2.63358 1.88406 2.62754 1.90468 2.38080 2.37480 2.95421 2.96176 2.93609 2.93675 2.94258 2.09474 2.08638 2.94960 2.09352 2.09361 2.09098 2.09088 2.08979 2.08907 2.09022 2.09061 2.86184 2.08107 2.09308 2.87028 2.08161 2.08947 1.90992 1.90719 1.98842 1.92264 1.86921 1.87385 1.91245 1.89583 2.02582 1.87846 1.89958 1.88557 1.91054 1.85636 2.05751 1.92032 1.86431 1.87830 1.88158 1.85122 1.93571 1.93393 1.94990 1.88077 1.88530 1.87549 1.95175 1.93289 1.93447 1.87572 1.88546 1.88082 1.95890 1.94866 1.92567 1.89751 1.84723 1.88154 1.92482 1.95870 1.88216 1.92322 1.88208 1.89048 2.10034 1.96286 2.21991 2.13843 1.97409 2.16821 0.02491 -3.10498 0.36324 -2.70601 1.09285 -3.07605 -1.07102 -1.01395 1.10034 3.10537 -3.07271 -0.95843 1.04661 0.93030 -1.23170 3.04956 3.06416 0.90216 -1.09976 -1.16312 2.95806 0.95614 -0.98557 -3.07360 1.11884 3.12338 1.03534 -1.05540 1.05670 -1.03133 -3.12208 -1.03308 1.05848 -3.13810 1.13180 -3.05982 -0.97322 -3.10926 -1.01769 1.06891 -2.79006 1.35745 -0.73455 1.38265 -0.75303 -2.84503 -0.63187 -2.76754 1.42364 -1.35565 0.79577 2.87652 0.82722 2.97864 -1.22379 2.81718 -1.31459 0.76616 -2.25781 0.89647 -0.09338 3.06090 1.92382 -1.20510 2.05803 -1.00978 -0.11391 3.10146 -2.17409 1.04129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000057 0.008468 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.452058e-06 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 28 13 29 12 13 6 7 8 9 10 14 15 11 16 17 18 19 20 21 22 23 12 24 25 13 26 27 1.3938 0.997 1.3905 1.0077 1.2599 1.2568 1.5633 1.5673 1.5538 1.554 1.557 1.1085 1.104 1.5608 1.1078 1.1079 1.1065 1.1065 1.1059 1.1055 1.1061 1.1063 1.5144 1.1013 1.1076 1.5189 1.1016 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 12 13 6 6 6 7 7 8 5 5 5 10 10 14 5 5 5 11 11 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 3 2 2 4 1 2 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 28 29 7 8 9 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 4 11 11 109.4185 109.2566 113.9148 110.1754 107.0926 107.3743 109.5744 108.6148 116.075 107.6269 108.8428 108.034 109.4488 106.3735 117.8679 110.0353 106.8232 107.6249 107.8109 106.0602 110.91 110.8027 111.7246 107.7594 108.0207 107.4551 111.8305 110.7376 110.8316 107.4705 108.0369 107.767 112.2289 111.6631 110.3388 108.7178 105.8278 107.8043 110.2748 112.237 107.8378 110.1997 107.817 108.3256 120.346 112.4641 127.1817 122.5101 113.1058 124.2302 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 28 28 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 24 24 25 25 7 7 26 26 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 12 12 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 3 10 4 11 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 4 2 4 2 1.3039 -177.7337 20.6767 -154.9887 62.5809 -176.2794 -61.3838 -58.1462 62.9934 177.889 -176.1009 -54.9613 59.9343 53.3921 -70.4833 174.8149 175.6731 51.7977 -62.9041 -66.5367 169.5879 54.8861 -56.5114 -176.1449 64.0675 178.9131 59.2796 -60.5081 60.5007 -59.1327 -178.9204 -59.1903 60.6432 -179.8076 64.8285 -175.338 -55.7888 -178.1586 -58.325 61.2241 -159.8363 77.7963 -42.0791 79.2417 -43.1257 -163.001 -36.1858 -158.5531 81.5715 -77.7633 45.5153 164.7505 47.3093 170.5879 -70.1768 161.323 -75.3984 43.8369 -129.6627 51.3797 -5.6396 175.4028 109.9308 -69.0268 117.8627 -57.716 -6.5944 177.8269 -124.6383 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668316 0.000000 2.230848 2.686958 0.000000 4.601749 2.243375 3.301574 0.000000 4.871697 3.761614 4.422872 3.961891 0.000000 3.519386 3.137101 3.047306 3.683324 1.550709 0.000000 5.447420 3.425602 4.695910 3.053901 1.553433 2.584574 0.000000 5.187142 5.171917 5.362203 4.957612 1.541037 2.531903 2.502603 0.000000 6.004463 4.277541 5.318672 5.043919 1.541645 2.497599 2.527480 2.508402 0.000000 2.357728 3.436047 2.468526 3.238631 2.593134 1.531799 3.126071 3.067004 3.904706 0.000000 5.749139 2.359673 4.408463 2.450033 2.610388 3.098746 1.533646 3.917055 3.123940 3.682017 0.000000 1.373937 3.317527 1.213577 3.454046 3.873532 2.494288 4.321084 4.523941 4.969661 1.498658 4.443703 0.000000 4.816831 1.367740 3.254115 1.211214 3.292074 3.088164 2.485306 4.555878 4.108584 3.172829 1.502911 3.500401 0.000000 3.610273 3.988293 3.496204 4.752069 2.179029 1.108525 3.529440 2.776210 2.687221 2.164719 4.104643 2.882226 4.143911 0.000000 3.815145 2.252110 2.658332 3.426074 2.184686 1.114221 2.852044 3.493594 2.699143 2.178569 2.776628 2.585009 2.605497 1.763292 0.000000 5.090635 3.734915 4.600785 2.680189 2.192343 2.906152 1.110650 2.674323 3.488482 2.870916 2.170851 4.094587 2.584823 3.897864 3.336285 0.000000 6.489079 4.367788 5.803432 3.937318 2.175543 3.524966 1.109005 2.727639 2.721117 4.144089 2.158404 5.407408 3.396992 4.337989 3.828046 1.760913 0.000000 5.161975 5.732084 5.585516 5.762358 2.191496 2.747764 3.476665 1.095510 2.786267 3.354280 4.773182 4.683903 5.320393 2.536990 3.759025 3.695819 3.744711 0.000000 6.263427 5.862912 6.360695 5.565349 2.195146 3.497975 2.773442 1.095322 2.739088 4.100473 4.236879 5.570970 5.136374 3.754876 4.344990 3.027327 2.537945 1.760933 0.000000 4.782490 5.334254 5.231468 4.702828 2.200644 2.841857 2.746501 1.094434 3.482107 2.789167 4.185866 4.271782 4.574347 3.220022 3.864524 2.451071 3.079301 1.763173 1.763220 0.000000 6.181979 3.696604 5.112969 4.862530 2.197512 2.750935 2.811858 3.481147 1.096100 4.203393 2.824061 5.019290 3.770775 3.034196 2.484497 3.855586 3.114208 3.792836 3.765232 4.354763 0.000000 6.054233 4.952764 5.594309 5.869911 2.196134 2.751969 3.497157 2.759484 1.095187 4.193477 4.139279 5.176677 4.960251 2.475847 3.052826 4.346988 3.723712 2.587771 3.064868 3.789533 1.764816 0.000000 6.961591 5.045633 6.307663 5.601356 2.194124 3.473331 2.760938 2.770886 1.094960 4.760713 3.459151 5.933943 4.696861 3.707699 3.718242 3.742127 2.492473 3.160435 2.548616 3.772238 1.764942 1.761042 0.000000 2.381492 4.546252 3.320897 4.168668 2.999870 2.188638 3.720321 2.901642 4.331601 1.112130 4.572863 2.157662 4.208592 2.427579 3.088637 3.347746 4.595205 2.978080 3.951412 2.414421 4.847545 4.451159 5.111052 0.000000 3.008886 3.323410 2.876331 2.435480 2.736510 2.199207 2.683012 3.206377 4.192239 1.118349 3.228407 2.128131 2.653911 3.090834 2.696580 2.110450 3.681637 3.799158 4.083841 2.732582 4.472737 4.716470 4.886783 1.774438 0.000000 6.122710 2.389951 4.626695 3.314340 2.753405 3.181455 2.194672 4.214750 2.709991 4.131108 1.112037 4.784650 2.163391 4.006277 2.625400 3.092329 2.664547 4.913635 4.515536 4.718021 2.068341 3.672645 3.092730 5.042920 3.947075 0.000000 6.701836 3.101421 5.327899 2.811958 3.525117 4.185262 2.181537 4.669613 3.930147 4.660679 1.111082 5.413291 2.139029 5.193398 3.881717 2.641161 2.353625 5.614294 4.790927 4.883789 3.619751 5.002093 4.008826 5.510237 4.043796 1.775513 0.000000 0.995851 5.011017 2.355288 5.078843 5.740620 4.318857 6.269995 6.152459 6.797026 3.255606 6.403138 1.986804 5.331418 4.374271 4.430165 5.932352 7.340117 6.110146 7.231904 5.772329 6.868288 6.829336 7.790616 3.375988 3.841474 6.730375 7.336002 0.000000 4.144459 1.013793 2.000992 2.394000 4.397357 3.481773 4.172409 5.697122 5.049645 3.438102 3.265123 2.893986 1.996153 4.243837 2.657083 4.290444 5.185918 6.179969 6.494960 5.732200 4.534012 5.614829 5.896024 4.527885 3.393509 3.392842 3.981890 4.322544 0.000000 0.9539978 0.6556757 0.4749468 -10.02324 -9.91732 -9.91399 -9.90873 -9.90160 -9.89723 -9.88196 -9.88133 -1.04319 -1.01945 -0.95367 -0.93065 -0.76869 -0.71854 -0.69568 -0.62453 -0.61425 -0.60445 -0.55140 -0.53527 -0.48104 -0.46048 -0.45271 -0.43740 -0.43144 -0.42016 -0.40026 -0.39834 -0.39177 -0.38190 -0.37097 -0.35328 -0.34444 -0.34007 -0.33618 -0.32375 -0.32170 -0.30981 -0.30752 -0.28708 -0.28287 -0.27908 -0.27666 -0.26159 -0.24187 -0.22283 -0.04985 -0.03369 0.03542 0.07288 0.08233 0.09192 0.10067 0.10394 0.11258 0.11892 0.12476 0.13939 0.14243 0.14709 0.15143 0.15854 0.17007 0.17929 0.18346 0.19329 0.20131 0.20607 0.21375 0.22079 0.22415 0.22553 0.25270 0.26048 0.26703 0.27426 0.28903 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13233 0.85940 0.95358 0.87424 1.09531 1.12853 1.23834 0.30835 0.34735 0.47495 1.13230 0.85943 0.94785 0.88372 1.18067 1.13179 1.15582 0.41734 0.34933 0.36548 1.13240 0.85930 0.96678 0.83349 1.21927 1.14674 1.06097 0.41681 0.31362 0.30619 1.13243 0.85923 0.97071 0.83483 1.08331 1.19089 1.14304 0.37695 0.34975 0.28041 1.17438 0.81404 0.72750 0.46419 0.85144 0.85735 0.85934 -0.02590 -0.03337 -0.07894 1.17427 0.81414 0.71801 0.67418 0.90374 0.88635 0.87877 0.18506 0.12421 0.12757 1.17430 0.81416 0.72176 0.65113 0.87404 0.89335 0.89104 0.12997 0.16917 0.14717 1.17423 0.81423 0.72457 0.71376 0.91341 0.90639 0.90275 0.22043 0.20390 0.19831 1.17423 0.81422 0.72484 0.70554 0.92224 0.90815 0.89036 0.23932 0.21304 0.17002 1.17418 0.81415 0.72235 0.66486 0.94593 0.85502 0.90615 0.21176 0.09025 0.14138 1.17420 0.81417 0.72457 0.65478 0.91143 0.85304 0.93538 0.17802 0.07128 0.17194 1.17464 0.81382 0.81404 0.21645 0.78087 0.89678 0.77051 0.06996 0.12538 0.12611 1.17460 0.81385 0.81074 0.21697 0.75378 0.89642 0.81184 0.15512 0.11932 0.07068 0.51412 0.26564 0.50742 0.22239 0.51183 0.26163 0.51366 0.27506 0.51508 0.26632 0.51485 0.26784 0.51773 0.25420 0.51627 0.26299 0.51493 0.26556 0.51551 0.26663 0.50663 0.22783 0.49958 0.23057 0.50654 0.25576 0.50599 0.26223 0.47166 0.15328 0.44797 0.14593 1.3336 -2.0708 -0.3608 2.4893 -74.0144 -77.2318 -83.7192 8.6777 0.8279 -1.5042 4.3074 1.0900 -5.3974 8.6777 0.8279 -1.5042 1.6866 4.2106 -1.1237 24.3669 11.2049 -8.8097 1.6855 -10.6796 -4.0703 7.4301 -1135.6300 -1510.4268 -432.8899 -24.2101 -87.5920 -37.3459 -14.2902 -73.0101 -8.9894 -375.8270 -300.5051 -349.8201 -4.8906 -2.1437 -40.5986 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848022 0.000000 2.303108 2.755924 0.000000 4.680145 2.321965 3.288895 0.000000 4.988364 3.854012 4.458228 3.924686 0.000000 3.613149 3.246611 3.080030 3.654657 1.563278 0.000000 5.613820 3.509720 4.749844 3.041842 1.567289 2.624247 0.000000 5.310255 5.279408 5.411034 4.903322 1.553804 2.556104 2.514976 0.000000 6.102582 4.369994 5.360161 5.049818 1.554004 2.507352 2.550158 2.524034 0.000000 2.418518 3.590297 2.487403 3.245419 2.647250 1.557024 3.236506 3.111002 3.952365 0.000000 5.933761 2.428631 4.478643 2.456413 2.679475 3.191047 1.560841 3.975674 3.221392 3.822006 0.000000 1.393768 3.485144 1.259907 3.497188 3.945714 2.549901 4.439905 4.590360 5.039862 1.514448 4.595495 0.000000 4.968388 1.390541 3.278654 1.256762 3.326252 3.132472 2.527097 4.599221 4.156100 3.282363 1.518873 3.620784 0.000000 3.705312 4.102245 3.560743 4.731492 2.173052 1.108514 3.551398 2.787904 2.658924 2.172968 4.190443 2.939562 4.188915 0.000000 3.886446 2.347588 2.674735 3.400568 2.185752 1.104015 2.870452 3.506450 2.718667 2.188124 2.859522 2.632678 2.623950 1.771337 0.000000 5.300527 3.837624 4.683006 2.658410 2.207571 2.964945 1.107826 2.680539 3.509005 3.015064 2.170395 4.244518 2.640786 3.945859 3.367196 0.000000 6.653722 4.437187 5.852894 3.958737 2.165389 3.541775 1.107892 2.724444 2.698780 4.247795 2.172906 5.520631 3.446102 4.325222 3.825901 1.770252 0.000000 5.290925 5.858947 5.660616 5.729416 2.205898 2.781620 3.498304 1.106532 2.777597 3.397985 4.849983 4.758676 5.380282 2.557522 3.785872 3.725679 3.733734 0.000000 6.394927 5.946889 6.404700 5.491582 2.204475 3.525817 2.749116 1.106454 2.764595 4.151336 4.257374 5.642037 5.154727 3.777316 4.359126 2.982062 2.492659 1.787609 0.000000 4.892239 5.434612 5.259592 4.626327 2.215714 2.855113 2.773141 1.105895 3.506759 2.814497 4.236705 4.314841 4.613888 3.228626 3.861375 2.473219 3.117980 1.790126 1.783624 0.000000 6.268844 3.777451 5.145013 4.903093 2.216930 2.755655 2.854077 3.507011 1.105511 4.254530 2.946729 5.088665 3.825263 2.996875 2.501738 3.897399 3.116231 3.793705 3.798816 4.388392 0.000000 6.116170 5.063816 5.636097 5.869920 2.203557 2.751713 3.521417 2.756863 1.106101 4.205894 4.250919 5.220491 5.015536 2.431486 3.081441 4.366220 3.703099 2.549193 3.090543 3.789538 1.783206 0.000000 7.074707 5.126977 6.353029 5.604233 2.204922 3.490727 2.765181 2.782421 1.106325 4.820023 3.529396 6.014123 4.737170 3.691594 3.740986 3.738488 2.446665 3.146781 2.562898 3.800314 1.789832 1.787242 0.000000 2.415582 4.689854 3.331038 4.173327 3.072098 2.214291 3.849950 2.984019 4.381643 1.101271 4.716721 2.139341 4.317869 2.429982 3.090133 3.520967 4.726594 3.051021 4.046948 2.496227 4.892175 4.453322 5.180664 0.000000 3.041154 3.446576 2.832551 2.421198 2.792466 2.202268 2.815388 3.252392 4.254751 1.107622 3.362421 2.106042 2.759570 3.083089 2.679485 2.289029 3.828315 3.841930 4.137131 2.758491 4.543087 4.742440 4.965893 1.784816 0.000000 6.363566 2.460746 4.755461 3.329785 2.885361 3.353594 2.225082 4.334366 2.880125 4.325889 1.101555 4.996445 2.162369 4.181670 2.803264 3.103088 2.641319 5.061158 4.588377 4.823498 2.273830 3.878125 3.205222 5.240043 4.108757 0.000000 6.825239 3.169887 5.358673 2.767958 3.573452 4.247945 2.171644 4.681835 4.065418 4.738412 1.105675 5.510748 2.134759 5.259544 3.959674 2.542427 2.372613 5.651175 4.768987 4.863397 3.816097 5.147342 4.129972 5.589108 4.104867 1.789367 0.000000 0.997019 5.105270 2.366455 5.101754 5.818470 4.375396 6.383042 6.257181 6.857160 3.283415 6.519146 1.964849 5.407250 4.454630 4.453891 6.092373 7.454251 6.236082 7.342761 5.867488 6.905918 6.868694 7.865193 3.403947 3.829956 6.900737 7.394052 0.000000 4.135126 1.007734 1.910900 2.427688 4.295951 3.363409 4.120187 5.602216 4.969672 3.359154 3.262382 2.857435 1.968101 4.137949 2.532902 4.264885 5.140323 6.094533 6.395535 5.628407 4.468416 5.533841 5.826093 4.437664 3.302195 3.415429 4.009430 4.260713 0.000000 0.9239198 0.6340748 0.4588723 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= 161 161 161 161 161 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 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= 6105 NPrTT= 30702 LenC2= 5786 LenP2D= 19860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.263209618935 -652.402383544508 -0.139173925573 -652.547152220505 -0.144768675996 -651.593288918762 0.953863301742 -652.545288921492 -0.952000002730 -652.656127499598 -0.110838578106 -652.657858573745 -0.001731074146 -652.657933900286 -0.000075326541 -652.657942256639 -0.000008356354 -652.657946795165 -0.000004538526 -652.658074486170 -0.000127691005 -652.658074991313 -0.000000505143 -652.658074811032 0.000000180280 -652.658075075966 -0.000000264934 -652.658075086112 -0.000000010146 -652.658075086439 -0.000000000327 -652.658075086510 -0.000000000071 -652.658075086521 -0.000000000011 -652.658075086507 0.000000000014 -652.658075087 19 6.502165379200e+02 -3.311899404374e+03 1.116600865798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24685412e-01 -8.14697904e-01 -1.41944272e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025905663 -0.000867350 0.015140441 0.004694300 0.015566411 -0.028479684 -0.034394747 0.038081528 -0.042928266 -0.000173316 0.027427003 0.063640212 0.001263744 -0.004104704 -0.000991253 -0.005697010 -0.000264879 -0.013352603 -0.001559474 -0.007642861 0.009445378 0.000925104 -0.001213278 -0.000054442 -0.000522312 -0.000262407 -0.000971604 -0.002940711 -0.006949545 0.013814733 -0.012965553 -0.005544216 -0.006031803 0.027045726 -0.024767583 0.036162546 -0.006106858 -0.017653604 -0.048310733 0.000366490 -0.001602707 0.001748399 0.001987580 -0.003222319 0.004973122 -0.001773134 0.000210577 -0.001106935 0.002239521 -0.000925924 -0.001077569 0.006291433 -0.001998225 -0.003565395 -0.005376665 -0.004968147 0.001264212 0.000629614 0.004103146 0.006401867 -0.001649054 0.003345529 -0.004843700 0.006745354 -0.001646139 -0.002057553 -0.004819133 -0.005438134 0.002822696 -0.001820077 0.006363348 -0.004893420 0.004888895 0.001169435 -0.006199458 0.000723288 0.004540298 0.006350215 0.003716687 0.001239558 0.002289252 -0.004142519 -0.000483394 -0.002159036 -0.003482835 -0.012491418 0.002970382 0.063640212 0.014482037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.672006783213 -652.672038998876 -0.000032215662 -652.672038526712 0.000000472164 -652.672039265234 -0.000000738522 -652.672039347715 -0.000000082481 -652.672039373474 -0.000000025759 -652.672039373903 -0.000000000430 -652.672039373973 -0.000000000070 -652.672039373981 -0.000000000008 -652.672039374 9 6.495597745146e+02 -3.284425390232e+03 1.103225386076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.825728 -18.788687 -18.783541 -18.753488 -10.054838 -10.026400 -9.923010 -9.919596 -9.911476 -9.904978 -9.903771 -9.887971 -9.886919 -1.032933 -1.000232 -0.949073 -0.919893 -0.763014 -0.715908 -0.692641 -0.622859 -0.614710 -0.601416 -0.552813 -0.532076 -0.480021 -0.458642 -0.448063 -0.437379 -0.431898 -0.416830 -0.398273 -0.397737 -0.390418 -0.382180 -0.371024 -0.353711 -0.348269 -0.340129 -0.337278 -0.323606 -0.320059 -0.315584 -0.310024 -0.290762 -0.284347 -0.280782 -0.277030 -0.259521 -0.249170 -0.220037 -0.067007 -0.047334 0.028127 0.067931 0.082351 0.090871 0.102451 0.104534 0.110811 0.121363 0.122698 0.133645 0.134480 0.142727 0.152180 0.154905 0.163871 0.173215 0.174273 0.185930 0.193407 0.195421 0.201880 0.213398 0.216075 0.219553 0.242454 0.252694 0.256690 0.267774 0.281676 0.293843 0.303785 0.315689 0.330490 0.343110 0.349340 0.356595 0.366822 0.373259 0.380410 0.384680 0.398019 0.414049 0.422754 0.443404 0.448960 0.457210 0.474581 0.490493 0.499253 0.523939 0.527632 0.546557 0.571698 0.590137 0.606236 0.618938 0.651927 0.670131 0.685350 0.735408 0.738002 0.781987 0.800485 0.815722 0.826112 0.837377 0.860737 0.877713 0.913766 0.940236 0.950559 0.956279 0.990996 1.012680 1.020080 1.050391 1.052234 1.055738 1.077946 1.100560 1.116313 1.126865 1.163082 1.170135 1.189760 1.230462 1.262355 1.302591 1.304263 1.332046 1.390447 1.469510 1.551440 1.687342 1.707266 1.719953 22.378225 22.418103 22.506594 22.603416 22.634952 22.642460 22.661159 22.666611 22.687777 41.431740 41.505259 41.525794 41.556556 29.115980 29.115532 29.117152 29.116871 15.957910 15.957472 15.961278 15.955391 15.956030 15.957856 15.957167 15.956334 15.956310 2.509785 2.503160 2.858934 2.848303 1.325340 1.480844 1.483448 1.333729 1.579364 1.536118 1.742208 1.737602 1.360564 1.636898 1.262004 1.903440 1.341134 1.377284 2.054246 1.347106 1.298889 1.300031 1.358982 1.650211 1.721596 1.364349 1.330596 1.165540 1.315286 1.285964 1.960825 2.241796 1.526380 1.395044 1.401854 2.288268 2.445942 2.425537 2.282715 2.233145 1.579856 1.297609 1.493118 1.269683 1.289113 1.152633 1.469691 1.269344 1.270900 1.432962 1.470976 1.257706 1.104501 1.335269 1.435538 1.146489 1.481624 1.634255 1.399391 1.258489 1.536204 1.403973 1.634923 1.359393 1.518350 1.454389 1.747015 1.551247 1.513914 1.953612 1.657631 1.593992 1.580893 1.925999 2.055107 1.739563 1.708289 1.650749 2.137366 1.899039 1.645378 2.294886 1.932527 2.538191 2.415869 2.446362 2.599875 2.066247 2.865851 1.951442 2.146924 2.186478 2.129746 2.323402 2.307551 2.247810 2.233796 2.487074 2.237273 2.516465 2.577772 2.875302 2.732468 2.653551 2.716181 2.762606 2.942927 2.896150 2.934963 2.884924 3.021480 3.008216 2.775594 2.851911 3.003396 2.730620 2.955732 2.822002 2.655287 2.643901 2.795534 2.777684 2.653719 2.695507 2.653026 2.727920 2.753980 2.781193 2.760702 3.108185 2.833644 3.007826 4.819581 5.126154 5.209211 5.042152 57.406163 57.402199 57.410921 57.404072 57.396301 57.397092 57.387661 57.386907 57.380268 105.855417 105.849398 105.843147 105.842832 6.495597745146D+02 PT2867.200S 2017-11-28T06:31:24.000+01:00 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.412387 -0.423740 -0.255569 -0.221558 0.389983 -0.486318 -0.466076 -0.771989 -0.761966 -0.526039 -0.488815 0.211446 0.176684 0.220237 0.270184 0.226536 0.211276 0.218600 0.217304 0.228074 0.220744 0.219507 0.217858 0.265544 0.269841 0.237695 0.231782 0.375061 0.406102 0.00000 -10.02640 -9.92301 -9.91960 -9.91148 -9.90498 -9.90377 -9.88797 -9.88692 -1.03293 -1.00023 -0.94907 -0.91989 -0.76301 -0.71591 -0.69264 -0.62286 -0.61471 -0.60142 -0.55281 -0.53208 -0.48002 -0.45864 -0.44806 -0.43738 -0.43190 -0.41683 -0.39827 -0.39774 -0.39042 -0.38218 -0.37102 -0.35371 -0.34827 -0.34013 -0.33728 -0.32361 -0.32006 -0.31558 -0.31002 -0.29076 -0.28435 -0.28078 -0.27703 -0.25952 -0.24917 -0.22004 -0.06701 -0.04733 0.02813 0.06793 0.08235 0.09087 0.10245 0.10453 0.11081 0.12136 0.12270 0.13364 0.13448 0.14273 0.15218 0.15491 0.16387 0.17321 0.17427 0.18593 0.19341 0.19542 0.20188 0.21340 0.21607 0.21955 0.24245 0.25269 0.25669 0.26777 0.28168 0.29384 0.30378 0.31569 0.33049 0.34311 0.34934 0.35660 0.36682 0.37326 0.38041 0.38468 0.39802 0.41405 0.42275 0.44340 0.44896 0.45721 0.47458 0.49049 0.49925 0.52394 0.52763 0.54656 0.57170 0.59014 0.60624 0.61894 0.65193 0.67013 0.68535 0.73541 0.73800 0.78199 0.80048 0.81572 0.82611 0.83738 0.86074 0.87771 0.91377 0.94024 0.95056 0.95628 0.99100 1.01268 1.02008 1.05039 1.05223 1.05574 1.07795 1.10056 1.11631 1.12686 1.16308 1.17013 1.18976 1.23046 1.26236 1.30259 1.30426 1.33205 1.39045 1.46951 1.55144 1.68734 1.70727 1.71995 22.37822 22.41810 22.50659 22.60342 22.63495 22.64246 22.66116 22.66661 22.68778 41.43174 41.50526 41.52579 41.55656 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 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 -18.82573 -18.78869 -18.78354 -18.75349 -10.05484 -10.02640 -9.92301 -9.91960 -9.91148 -9.90498 -9.90377 -9.88797 -9.88692 -1.03293 -1.00023 -0.94907 -0.91989 -0.76301 -0.71591 -0.69264 -0.62286 -0.61471 -0.60142 -0.55281 -0.53208 -0.48002 -0.45864 -0.44806 -0.43738 -0.43190 -0.41683 -0.39827 -0.39774 -0.39042 -0.38218 -0.37102 -0.35371 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13239 0.85934 0.95807 0.88545 1.09135 1.11664 1.23329 0.31897 0.33509 0.47366 1.13234 0.85940 0.95021 0.89260 1.14759 1.16837 1.13767 0.39345 0.37715 0.36939 1.13248 0.85925 0.96756 0.85981 1.19207 1.15268 1.04720 0.41596 0.34030 0.32449 1.13252 0.85916 0.97355 0.85924 1.07593 1.19994 1.10330 0.38912 0.38209 0.28085 1.17442 0.81405 0.72634 0.48295 0.84492 0.85001 0.85419 -0.00843 -0.02420 -0.07249 1.17430 0.81414 0.71971 0.67547 0.90127 0.88231 0.87237 0.16729 0.12392 0.13046 1.17433 0.81417 0.72265 0.65649 0.86488 0.88742 0.89107 0.11937 0.15599 0.15844 1.17426 0.81426 0.72318 0.72240 0.90747 0.89926 0.89538 0.21672 0.20026 0.19593 1.17427 0.81425 0.72367 0.71305 0.91672 0.90088 0.88383 0.23630 0.21334 0.16721 1.17421 0.81416 0.72413 0.66726 0.94758 0.84565 0.90484 0.20866 0.08517 0.14583 1.17424 0.81419 0.72640 0.65600 0.90603 0.84163 0.93912 0.16375 0.07748 0.18551 1.17474 0.81384 0.81487 0.24858 0.76542 0.88599 0.74811 0.06728 0.12187 0.12961 1.17470 0.81388 0.80999 0.25393 0.74156 0.87096 0.80001 0.16164 0.12047 0.06066 0.51384 0.27310 0.51215 0.22999 0.51184 0.25854 0.51385 0.28265 0.51066 0.27589 0.51048 0.27712 0.51306 0.26216 0.51190 0.26632 0.51088 0.27549 0.51099 0.27601 0.51084 0.23045 0.50162 0.21865 0.51036 0.25278 0.50783 0.26120 0.47169 0.14816 0.44923 0.13990 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.404247 -0.428173 -0.291813 -0.255708 0.358227 -0.461237 -0.444799 -0.749126 -0.743509 -0.517504 -0.484358 0.229677 0.192195 0.213064 0.257859 0.229620 0.203505 0.213452 0.212399 0.224783 0.221772 0.213625 0.213007 0.258705 0.279738 0.236854 0.230971 0.380153 0.410869 0.00000 6.78681920e-01 -9.40577046e-01 -8.84546622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7250 -2.3907 -0.2248 2.9567 -74.0646 -78.2603 -84.2403 9.8115 0.2874 -0.8852 4.7905 0.5947 -5.3853 9.8115 0.2874 -0.8852 0.0214 -0.9949 0.1805 28.0757 10.4102 -7.7277 2.5903 -12.1947 -1.5206 5.5518 -1206.2838 -1553.5531 -445.0544 -34.4894 -99.9865 -30.7534 -6.4700 -80.1310 -6.9580 -386.3993 -313.4719 -362.3817 -4.2414 -10.1044 -41.0614 0 -652.6720394 6.565E-9 1.164E-4 3.5616233,0.4421805,-4.0038037,7.2945895,0.2137098,-0.6581458 C01 [X(C9H16O4)] 0.6786819 -0.940577 -0.0884547 @ -0.000065954 -0.000076443 -0.000211685 -0.000308749 -0.000100790 0.000035797 0.000197781 -0.000198308 -0.000004677 -0.000212268 -0.000066539 -0.000171203 0.000068385 0.000034449 0.000055391 0.000015157 -0.000158247 0.000097105 -0.000015000 -0.000092834 0.000002544 -0.000001628 0.000046192 -0.000000750 -0.000003427 -0.000049504 -0.000046568 0.000194624 0.000029345 0.000017632 -0.000102843 0.000150435 0.000108811 -0.000240413 0.000395175 0.000407989 0.000485425 -0.000031196 0.000094487 -0.000021481 0.000054392 -0.000062172 -0.000011838 -0.000002428 -0.000089510 0.000013019 0.000015731 -0.000010069 0.000004158 -0.000008724 -0.000070490 -0.000023137 0.000024674 0.000003646 0.000012856 -0.000001660 -0.000024483 -0.000007586 0.000001971 -0.000038150 0.000000301 -0.000001822 0.000019311 -0.000009506 -0.000011239 -0.000007282 0.000006941 0.000013963 -0.000047631 -0.000048300 -0.000019908 -0.000021818 -0.000024319 -0.000005646 -0.000061216 -0.000013701 -0.000016691 0.000026511 -0.000061762 -0.000046068 -0.000020704 0.000013946 -0.000021496 0.000018040 0.000159319 0.000143215 0.000001146 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000219213 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21532.inp" -scrdir="/scratch/" chk=000219213-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219213 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000427 0.000136 0.017692 0.006453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.408297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.9682114279 162 376 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848022 0.000000 2.303108 2.755925 0.000000 4.680145 2.321965 3.288895 0.000000 4.988365 3.854013 4.458228 3.924686 0.000000 3.613148 3.246612 3.080030 3.654658 1.563279 0.000000 5.613819 3.509721 4.749843 3.041842 1.567289 2.624247 0.000000 5.310255 5.279408 5.411034 4.903323 1.553804 2.556104 2.514976 0.000000 6.102582 4.369994 5.360160 5.049818 1.554003 2.507352 2.550158 2.524033 0.000000 2.418517 3.590298 2.487403 3.245419 2.647251 1.557023 3.236506 3.111002 3.952365 0.000000 5.933760 2.428631 4.478643 2.456413 2.679475 3.191048 1.560841 3.975675 3.221391 3.822006 0.000000 1.393768 3.485144 1.259906 3.497187 3.945714 2.549901 4.439904 4.590359 5.039861 1.514448 4.595495 0.000000 4.968388 1.390541 3.278654 1.256762 3.326252 3.132472 2.527097 4.599221 4.156099 3.282363 1.518873 3.620784 0.000000 3.705312 4.102245 3.560742 4.731492 2.173052 1.108513 3.551398 2.787904 2.658923 2.172968 4.190443 2.939562 4.188914 0.000000 3.886446 2.347589 2.674735 3.400568 2.185752 1.104015 2.870451 3.506449 2.718666 2.188125 2.859521 2.632678 2.623949 1.771336 0.000000 5.300527 3.837624 4.683006 2.658410 2.207571 2.964945 1.107826 2.680540 3.509004 3.015064 2.170395 4.244517 2.640786 3.945858 3.367195 0.000000 6.653722 4.437187 5.852894 3.958737 2.165389 3.541776 1.107892 2.724445 2.698780 4.247795 2.172906 5.520631 3.446101 4.325222 3.825900 1.770252 0.000000 5.290925 5.858948 5.660617 5.729417 2.205898 2.781621 3.498305 1.106532 2.777597 3.397986 4.849984 4.758677 5.380283 2.557523 3.785872 3.725680 3.733735 0.000000 6.394927 5.946890 6.404700 5.491582 2.204475 3.525817 2.749116 1.106454 2.764595 4.151335 4.257374 5.642036 5.154727 3.777316 4.359125 2.982062 2.492660 1.787609 0.000000 4.892240 5.434613 5.259592 4.626328 2.215714 2.855114 2.773142 1.105895 3.506759 2.814497 4.236706 4.314841 4.613889 3.228627 3.861375 2.473220 3.117981 1.790126 1.783624 0.000000 6.268844 3.777452 5.145013 4.903093 2.216930 2.755656 2.854076 3.507010 1.105511 4.254531 2.946729 5.088665 3.825263 2.996874 2.501737 3.897398 3.116231 3.793705 3.798815 4.388392 0.000000 6.116170 5.063817 5.636098 5.869921 2.203557 2.751714 3.521418 2.756863 1.106102 4.205894 4.250920 5.220492 5.015537 2.431487 3.081441 4.366220 3.703100 2.549193 3.090544 3.789538 1.783206 0.000000 7.074707 5.126978 6.353030 5.604233 2.204922 3.490728 2.765181 2.782421 1.106325 4.820023 3.529397 6.014123 4.737171 3.691594 3.740985 3.738489 2.446667 3.146781 2.562899 3.800314 1.789832 1.787242 0.000000 2.415582 4.689855 3.331038 4.173327 3.072098 2.214290 3.849949 2.984019 4.381642 1.101271 4.716721 2.139341 4.317869 2.429983 3.090133 3.520966 4.726593 3.051021 4.046947 2.496226 4.892174 4.453323 5.180664 0.000000 3.041153 3.446576 2.832550 2.421198 2.792466 2.202267 2.815388 3.252393 4.254750 1.107622 3.362421 2.106041 2.759570 3.083088 2.679484 2.289029 3.828315 3.841931 4.137131 2.758492 4.543087 4.742441 4.965894 1.784815 0.000000 6.363566 2.460746 4.755460 3.329785 2.885361 3.353594 2.225081 4.334366 2.880125 4.325889 1.101555 4.996445 2.162368 4.181669 2.803263 3.103087 2.641318 5.061158 4.588377 4.823498 2.273830 3.878126 3.205223 5.240042 4.108756 0.000000 6.825239 3.169888 5.358673 2.767958 3.573452 4.247945 2.171644 4.681835 4.065417 4.738412 1.105675 5.510747 2.134759 5.259543 3.959673 2.542427 2.372612 5.651175 4.768987 4.863398 3.816097 5.147343 4.129973 5.589107 4.104868 1.789366 0.000000 0.997018 5.105270 2.366455 5.101754 5.818469 4.375395 6.383041 6.257181 6.857159 3.283414 6.519146 1.964849 5.407249 4.454630 4.453891 6.092372 7.454251 6.236082 7.342761 5.867488 6.905918 6.868694 7.865193 3.403947 3.829955 6.900736 7.394051 0.000000 4.135126 1.007734 1.910900 2.427687 4.295951 3.363409 4.120187 5.602216 4.969671 3.359154 3.262381 2.857434 1.968101 4.137948 2.532902 4.264884 5.140323 6.094533 6.395534 5.628408 4.468416 5.533841 5.826093 4.437664 3.302194 3.415429 4.009429 4.260713 0.000000 C9H16O4 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)/CRV:7.3,8.3,11.1,13.1/rA:29OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s3s10;s2s4s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9239198 0.6340749 0.4588723 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= 6105 NPrTT= 30702 LenC2= 5786 LenP2D= 19860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.279289836108 -652.409894083704 -0.130604247596 -652.507941418240 -0.098047334536 -651.651921085346 0.856020332894 -652.588377756352 -0.936456671006 -652.665217041159 -0.076839284807 -652.671546423508 -0.006329382349 -652.671784672280 -0.000238248772 -652.671795321315 -0.000010649035 -652.671801573716 -0.000006252401 -652.671939954086 -0.000138380370 -652.671940575933 -0.000000621847 -652.671940371219 0.000000204713 -652.671940664216 -0.000000292997 -652.671940684484 -0.000000020267 -652.671940685085 -0.000000000602 -652.671940685210 -0.000000000125 -652.671940685228 -0.000000000017 -652.671940685236 -0.000000000009 -652.671940685 19 6.495603377629e+02 -3.284425925736e+03 1.103225435860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 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= 6.29D-15 1.11D-09 XBig12= 1.14D+02 4.44D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 5.28D+01 2.62D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 7.98D-02 3.79D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 4.29D-05 7.83D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 3.53D-09 6.11D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 1.53D-13 5.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.658 1.149 105.757 0.025 4.216 93.580 183.321 3.501 175.749 2.807 17.764 183.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.600S 2017-11-28T06:37:32.000+01:00 -18.82573 -18.78869 -18.78354 -18.75350 -10.05484 -10.02640 -9.92299 -9.91959 -9.91147 -9.90497 -9.90376 -9.88796 -9.88690 -1.03294 -1.00024 -0.94907 -0.91990 -0.76301 -0.71591 -0.69264 -0.62285 -0.61471 -0.60142 -0.55282 -0.53208 -0.48002 -0.45864 -0.44805 -0.43738 -0.43189 -0.41683 -0.39828 -0.39774 -0.39041 -0.38218 -0.37103 -0.35371 -0.34827 -0.34012 -0.33727 -0.32360 -0.32006 -0.31559 -0.31003 -0.29076 -0.28434 -0.28078 -0.27703 -0.25953 -0.24917 -0.22004 -0.06701 -0.04734 0.02813 0.06794 0.08236 0.09087 0.10246 0.10453 0.11084 0.12138 0.12271 0.13365 0.13447 0.14272 0.15219 0.15491 0.16388 0.17322 0.17428 0.18594 0.19341 0.19543 0.20189 0.21341 0.21607 0.21958 0.24245 0.25269 0.25670 0.26779 0.28168 0.29385 0.30378 0.31571 0.33050 0.34315 0.34936 0.35663 0.36684 0.37328 0.38041 0.38469 0.39805 0.41405 0.42278 0.44341 0.44899 0.45722 0.47462 0.49050 0.49927 0.52394 0.52765 0.54658 0.57172 0.59015 0.60626 0.61896 0.65193 0.67014 0.68538 0.73540 0.73800 0.78199 0.80048 0.81574 0.82611 0.83739 0.86076 0.87774 0.91377 0.94024 0.95057 0.95630 0.99099 1.01269 1.02009 1.05039 1.05222 1.05574 1.07796 1.10056 1.11631 1.12687 1.16309 1.17014 1.18976 1.23047 1.26236 1.30259 1.30426 1.33205 1.39046 1.46951 1.55143 1.68734 1.70727 1.71997 22.37823 22.41810 22.50660 22.60342 22.63496 22.64247 22.66117 22.66662 22.68779 41.43174 41.50525 41.52580 41.55655 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.404239 -0.428189 -0.291846 -0.255758 0.358191 -0.461221 -0.444493 -0.749145 -0.743382 -0.517410 -0.484381 0.229711 0.192254 0.213082 0.257810 0.229498 0.203475 0.213438 0.212387 0.224776 0.221731 0.213592 0.212968 0.258683 0.279676 0.236837 0.230953 0.380148 0.410857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.024092 -0.017333 -0.291846 -0.255758 0.358191 0.009671 -0.011520 -0.098543 -0.095092 0.020949 -0.016591 0.229711 0.192254 0.00000 4.29041655e-01 -1.05288646e+00 2.44864390e-01 1.23658483e+02 1.14850203e+00 1.05757087e+02 2.50560101e-02 4.21588301e+00 9.35804532e+01 -18.1083 -2.0508 -0.0005 0.0004 0.0007 12.8176 31.8368 77.2129 112.7112 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 31.3450 77.1740 112.7040 113.3591 123.9917 152.9635 164.6505 201.5465 210.3724 227.6071 254.8706 270.2231 318.7757 345.8848 377.8102 411.2566 435.6687 466.4804 482.0166 546.8096 552.5714 608.2688 632.6502 688.0008 703.2263 727.9065 789.6280 797.4780 857.4799 889.7640 910.9196 931.2944 939.0604 961.4553 985.4932 1020.3057 1038.6247 1045.8156 1080.9284 1096.0510 1148.2112 1160.8958 1187.8868 1217.1580 1230.2793 1268.7790 1275.8276 1298.1274 1302.9796 1336.7585 1342.6292 1366.8829 1372.0109 1381.3055 1398.5180 1452.1648 1455.9905 1462.5913 1466.9751 1475.0303 1481.7108 1483.9419 1494.6982 1629.5208 1638.0061 2968.3920 2971.9417 2980.3959 2985.9014 3001.0364 3018.1416 3035.9997 3060.1462 3061.7444 3066.4199 3068.7123 3072.0156 3094.9192 3096.7928 3312.3769 3500.2909 5.9424 5.1149 6.1916 4.9791 4.7826 3.9491 4.3691 2.1290 1.2987 2.6455 1.4526 1.8111 2.5793 2.1296 2.9013 2.4268 2.3248 2.4467 2.9646 3.9514 2.8253 2.3730 1.5777 1.7450 2.0528 2.8602 1.4685 3.0321 3.0618 2.6922 2.8689 1.5538 1.7437 1.6126 1.6280 2.1675 2.0155 2.9962 1.9545 1.7991 2.0090 1.5475 1.7199 1.4522 1.6120 1.5918 1.7524 1.2360 1.3178 1.6011 1.4314 1.5969 1.5416 1.2860 1.2145 1.1011 1.0884 1.0737 1.0530 1.0682 1.0803 1.0586 1.0623 7.3550 7.3346 1.0353 1.0368 1.0606 1.0642 1.0636 1.0655 1.0980 1.0960 1.0989 1.0993 1.0989 1.0981 1.0970 1.0998 1.0639 1.0636 0.0034 0.0179 0.0463 0.0377 0.0433 0.0544 0.0698 0.0510 0.0339 0.0807 0.0556 0.0779 0.1544 0.1501 0.2440 0.2418 0.2600 0.3137 0.4058 0.6961 0.5083 0.5173 0.3720 0.4866 0.5981 0.8929 0.5395 1.1362 1.3264 1.2557 1.4026 0.7940 0.9059 0.8783 0.9316 1.3295 1.2810 1.9308 1.3455 1.2734 1.5605 1.2287 1.4299 1.2676 1.4376 1.5097 1.6806 1.2272 1.3182 1.6856 1.5202 1.7579 1.7097 1.4457 1.3995 1.3680 1.3595 1.3533 1.3351 1.3694 1.3974 1.3734 1.3984 11.5067 11.5947 5.3750 5.3953 5.5508 5.5902 5.6436 5.7186 5.9630 6.0471 6.0693 6.0902 6.0969 6.1059 6.1910 6.2142 6.8773 7.6781 2.9454 2.0924 5.5059 7.5494 0.3889 5.2029 0.5147 0.2424 1.1327 6.1087 1.1200 0.3644 1.1684 2.2060 7.4686 5.2016 7.1884 0.1192 1.1719 35.6116 59.3743 62.1922 162.1263 128.1765 83.3984 93.6786 1.3066 24.3146 4.4167 2.1372 7.9018 2.5043 0.8445 5.1522 8.1696 5.9137 35.0442 2.1716 238.3540 168.6273 38.9421 46.8106 8.0086 30.3244 6.0012 0.1659 7.8999 23.6848 13.6727 47.7748 4.8461 61.3855 1.5927 28.2443 18.2682 13.2474 19.8811 12.2884 1.1584 5.6747 11.4943 9.4292 35.0632 185.8173 214.2623 28.9705 22.0054 41.0007 26.4809 9.7415 10.3297 24.1209 2.7894 2.9310 31.2899 68.7716 51.7252 10.4888 17.1733 270.5535 27.4945 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.09 -0.22 0.33 -0.09 -0.04 -0.07 -0.10 0.08 -0.18 0.15 0.15 -0.08 -0.02 -0.01 -0.02 -0.03 0.01 -0.04 0.04 0.03 0.07 -0.05 0.03 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