Gaussian 09 GINC-KIMIK2123 CBGUSER 000079990 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2525.inp" -scrdir="/scratch/" chk=000079990.chk nprocshared=8 mem=31GB #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 000079990 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 6 11 8 12 4 5 7 10 13 14 6 15 8 9 16 9 17 18 19 20 21 22 23 24 25 26 1.3621 1.4263 1.3623 1.4262 1.4912 1.3949 1.3948 1.5265 1.0972 1.0973 1.395 1.0874 1.395 1.3948 1.0868 1.3948 1.0866 1.0952 1.0945 1.0953 1.0945 1.0947 1.0935 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 5 3 3 3 10 10 13 3 3 6 1 1 5 3 3 9 2 2 6 7 7 8 4 4 4 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 5 7 7 10 13 14 13 14 14 6 15 15 5 8 8 9 16 16 6 9 9 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.0316 117.0334 119.9896 120.0053 120.005 112.3691 109.9629 109.9477 109.3645 109.352 105.6193 119.9946 120.3227 119.6827 119.4649 120.5452 119.9899 120.0058 120.7103 119.2838 120.521 119.4671 120.0119 119.9929 119.6087 120.3984 111.1994 110.192 111.1902 108.1166 107.9072 108.1163 110.6207 110.4981 108.2542 110.1007 108.6477 108.6556 110.623 110.5025 108.2554 110.0973 108.6451 108.6536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 12 12 8 8 8 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 15 15 1 1 5 5 3 3 16 16 2 2 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 11 11 11 8 8 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 5 8 21 22 23 6 9 24 25 26 10 13 14 10 13 14 6 15 6 15 9 16 9 16 18 19 20 18 19 20 18 19 20 1 8 1 8 2 9 2 9 8 17 8 17 7 17 7 17 89.9518 -90.0047 60.7003 -61.4872 179.6375 -90.0023 90.06 60.6672 -61.5205 179.6033 -90.0023 32.0684 147.9539 90.0265 -147.9027 -32.0173 -179.9773 0.0946 -0.0061 -179.9342 179.9772 -0.1461 0.006 179.8828 -60.1368 179.9952 60.1333 177.4534 57.5853 -62.2765 62.2447 -57.6234 -177.4853 -179.9535 0.0032 -0.025 179.9318 0.0187 179.956 -179.9376 -0.0002 -0.003 179.9173 -179.8815 0.0387 179.9382 0.0185 0.0001 -179.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4787 LenP2D= 16447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.67D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00684 0.00934 0.01279 0.01345 0.01659 0.02156 0.02157 0.02158 0.02158 0.02161 0.02178 0.02228 0.02318 0.03516 0.04215 0.05557 0.05562 0.05600 0.09397 0.10197 0.10205 0.10728 0.10777 0.12858 0.13580 0.15897 0.15957 0.16000 0.16000 0.16000 0.16000 0.16002 0.16043 0.16067 0.16099 0.16442 0.20518 0.22012 0.22403 0.23638 0.24650 0.24982 0.24991 0.25586 0.28237 0.29926 0.33380 0.33966 0.33998 0.34033 0.34213 0.34245 0.34284 0.34304 0.34311 0.34364 0.34411 0.34429 0.35121 0.35183 0.35207 0.36354 0.41594 0.42333 0.43144 0.46474 0.46780 0.48114 0.51033 0.52509 0.54464 RFO step: Lambda=-3.45098610D-07. 1 2 3 0.00161113 0.00000151 0.00000000 0.00000145 0.00000064 0.00000064 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 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 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 2.67743 2.79978 2.67824 2.80000 2.87791 2.67805 2.68151 2.93416 2.09158 2.09162 2.66550 2.07142 2.69230 2.66862 2.07227 2.66602 2.06930 2.08837 2.08942 2.08836 2.08780 2.09142 2.08020 2.08827 2.09127 2.08025 1.99853 1.99524 2.10664 2.11148 2.06419 1.96237 1.91774 1.91556 1.90110 1.90116 1.86316 2.11689 2.11027 2.05599 2.06218 2.12857 2.09145 2.10999 2.08664 2.08644 2.13200 2.06985 2.08079 2.10213 2.11953 2.06143 1.93489 1.93648 1.93452 1.88886 1.87896 1.88818 1.93732 1.92038 1.84027 1.91588 1.93116 1.91770 1.93675 1.92103 1.84064 1.91573 1.93032 1.91827 2.06772 -1.12164 1.00578 -1.11845 3.09772 -1.13775 2.03968 1.01766 -1.10644 3.10850 -1.51860 0.60187 2.64557 1.57706 -2.58566 -0.54196 3.10233 -0.03073 0.00545 -3.12761 -3.12160 0.03662 -0.02484 3.13337 -1.03937 -3.13871 1.04624 3.11388 1.01454 -1.08369 1.08784 -1.01150 -3.10973 3.12486 0.02998 -0.02501 -3.11988 0.03859 -3.13906 3.13163 -0.04602 0.00859 -3.11779 3.13356 0.00718 3.13389 -0.02242 0.02706 -3.12925 0.00017 -0.00008 0.00019 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00013 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00012 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00007 0.00000 0.00002 -0.00003 0.00001 0.00015 -0.00012 -0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00027 -0.00030 -0.00021 -0.00029 0.00002 -0.00005 0.00009 0.00001 0.00003 0.00003 0.00010 0.00004 0.00003 -0.00001 0.00000 0.00008 0.00004 0.00002 0.00003 0.00002 0.00006 0.00005 0.00003 0.00005 0.00006 0.00003 0.00025 0.00024 -0.00001 0.00003 -0.00001 0.00009 -0.00003 -0.00004 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00016 -0.00017 0.00001 0.00001 0.00004 -0.00004 -0.00014 0.00017 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00006 0.00010 0.00011 -0.00010 -0.00013 -0.00003 0.00002 0.00011 0.00015 -0.00009 -0.00012 -0.00006 -0.00135 -0.00105 0.00009 0.00010 0.00002 -0.00117 -0.00100 0.00001 0.00004 -0.00004 -0.00016 -0.00011 -0.00022 -0.00004 0.00001 -0.00009 0.00024 0.00015 0.00012 0.00003 -0.00007 -0.00019 0.00005 -0.00007 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00027 0.00011 -0.00018 0.00010 -0.00006 0.00041 0.00025 -0.00006 -0.00013 0.00005 -0.00001 -0.00025 -0.00019 -0.00008 -0.00002 0.00032 -0.00026 0.00034 -0.00015 0.00007 0.00008 -0.00006 0.00005 0.00000 -0.00003 -0.00012 0.00002 0.00017 0.00003 0.00002 -0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00008 0.00001 -0.00002 0.00007 0.00002 -0.00010 0.00028 0.00005 0.00004 -0.00011 -0.00013 0.00002 -0.00003 -0.00004 0.00003 0.00017 0.00007 0.00008 -0.00015 -0.00009 0.00010 0.00001 0.00006 -0.00017 0.00011 0.00037 -0.00030 -0.00009 0.00005 0.00017 -0.00021 -0.00004 -0.00005 -0.00004 0.00007 0.00001 0.00004 0.00005 0.00012 0.00010 -0.00012 -0.00009 -0.00006 0.00020 0.00000 0.00000 -0.00021 0.00006 -0.00003 0.00021 0.00071 -0.00265 -0.00262 -0.00268 -0.00032 0.00052 -0.00210 -0.00197 -0.00193 0.00190 0.00178 0.00197 0.00165 0.00152 0.00172 0.00004 -0.00024 0.00028 0.00001 0.00016 0.00017 -0.00009 -0.00007 -0.00002 -0.00005 -0.00005 0.00007 0.00004 0.00004 -0.00013 -0.00016 -0.00016 0.00030 -0.00019 0.00057 0.00008 0.00026 -0.00060 0.00076 -0.00010 -0.00020 -0.00017 -0.00022 -0.00018 -0.00052 -0.00055 0.00029 0.00026 0.00006 -0.00056 0.00013 -0.00044 0.00009 0.00003 0.00003 0.00006 0.00003 0.00000 -0.00001 0.00006 0.00020 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00012 0.00013 0.00004 0.00003 0.00012 0.00005 0.00015 0.00052 0.00004 0.00007 -0.00012 -0.00003 -0.00001 -0.00007 -0.00003 0.00005 0.00011 0.00008 0.00004 -0.00012 0.00007 -0.00007 0.00003 0.00007 -0.00013 0.00007 0.00023 -0.00014 -0.00012 0.00006 0.00013 -0.00020 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00011 0.00022 0.00021 -0.00021 -0.00022 -0.00009 0.00021 0.00011 0.00015 -0.00031 -0.00006 -0.00009 -0.00114 -0.00034 -0.00257 -0.00252 -0.00265 -0.00149 -0.00047 -0.00210 -0.00193 -0.00197 0.00174 0.00167 0.00175 0.00161 0.00154 0.00162 0.00028 -0.00009 0.00040 0.00003 0.00009 -0.00002 -0.00004 -0.00014 -0.00003 -0.00006 -0.00006 0.00003 0.00000 0.00000 -0.00011 -0.00014 -0.00014 0.00032 -0.00046 0.00068 -0.00010 0.00036 -0.00066 0.00117 0.00015 -0.00027 -0.00029 -0.00017 -0.00019 -0.00077 -0.00074 0.00021 0.00024 2.67749 2.79922 2.67837 2.79956 2.87800 2.67807 2.68155 2.93421 2.09161 2.09162 2.66549 2.07148 2.69250 2.66864 2.07229 2.66600 2.06932 2.08838 2.08944 2.08838 2.08792 2.09155 2.08024 2.08830 2.09140 2.08030 1.99868 1.99576 2.10668 2.11155 2.06407 1.96234 1.91773 1.91549 1.90107 1.90121 1.86326 2.11698 2.11031 2.05587 2.06225 2.12850 2.09148 2.11006 2.08651 2.08650 2.13223 2.06971 2.08066 2.10220 2.11966 2.06123 1.93488 1.93645 1.93451 1.88890 1.87895 1.88819 1.93743 1.92060 1.84048 1.91567 1.93094 1.91761 1.93697 1.92114 1.84079 1.91542 1.93026 1.91819 2.06658 -1.12198 1.00321 -1.12097 3.09507 -1.13924 2.03921 1.01556 -1.10837 3.10654 -1.51686 0.60354 2.64732 1.57867 -2.58412 -0.54033 3.10261 -0.03082 0.00585 -3.12758 -3.12151 0.03660 -0.02489 3.13323 -1.03940 -3.13877 1.04618 3.11391 1.01454 -1.08369 1.08774 -1.01164 -3.10987 3.12518 0.02952 -0.02433 -3.11999 0.03895 -3.13973 3.13281 -0.04587 0.00832 -3.11808 3.13339 0.00699 3.13312 -0.02316 0.02727 -3.12901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000039 0.006053 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.821222e-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 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 6 11 8 12 4 5 7 10 13 14 6 15 8 9 16 9 17 18 19 20 21 22 23 24 25 26 1.4168 1.4816 1.4173 1.4817 1.5229 1.4172 1.419 1.5527 1.1068 1.1068 1.4105 1.0961 1.4247 1.4122 1.0966 1.4108 1.095 1.1051 1.1057 1.1051 1.1048 1.1067 1.1008 1.1051 1.1067 1.1008 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 4 4 5 3 3 3 10 10 13 3 3 6 1 1 5 3 3 9 2 2 6 7 7 8 4 4 4 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 5 7 7 10 13 14 13 14 14 6 15 15 5 8 8 9 16 16 6 9 9 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.5075 114.3187 120.7016 120.9787 118.2691 112.4355 109.8782 109.7534 108.925 108.9286 106.751 121.2891 120.9094 117.7998 118.1543 121.9578 119.8315 120.8935 119.5558 119.5439 122.1548 118.5935 119.2203 120.4434 121.44 118.111 110.8612 110.9518 110.8397 108.2238 107.6564 108.1845 111.0004 110.0294 105.4398 109.772 110.6474 109.8759 110.9678 110.0668 105.4609 109.7631 110.5992 109.909 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 11 11 6 6 6 12 12 8 8 8 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 15 15 1 1 5 5 3 3 16 16 2 2 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 11 11 11 8 8 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 5 8 21 22 23 6 9 24 25 26 10 13 14 10 13 14 6 15 6 15 9 16 9 16 18 19 20 18 19 20 18 19 20 1 8 1 8 2 9 2 9 8 17 8 17 7 17 7 118.4715 -64.2651 57.6271 -64.0824 177.4862 -65.1882 116.8653 58.3077 -63.3942 178.1041 -87.0096 34.4844 151.5798 90.3589 -148.1471 -31.0517 177.7505 -1.7607 0.3122 -179.199 -178.8545 2.0981 -1.4235 179.5291 -59.5515 -179.8351 59.9451 178.4124 58.1287 -62.091 62.3289 -57.9547 -178.1745 179.0413 1.7179 -1.4328 -178.7562 2.2109 -179.8551 179.4294 -2.6366 0.4921 -178.6361 179.5397 0.4114 179.5586 -1.2847 1.5506 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779056 0.000000 3.655360 4.151829 0.000000 4.880920 5.643060 1.491235 0.000000 2.381312 3.663864 1.394882 2.499784 0.000000 1.362102 2.394144 2.416040 3.781668 1.394997 0.000000 4.151850 3.655305 1.394833 2.499940 2.416025 2.789789 0.000000 2.394288 1.362270 2.789599 4.280834 2.416066 1.394978 2.415784 0.000000 3.663877 2.381306 2.415977 3.781677 2.789909 2.416156 1.394816 1.394792 0.000000 5.576257 6.382148 2.507349 1.526542 3.334995 4.560318 3.335381 5.062878 4.560500 0.000000 1.426323 3.404069 4.455878 5.591596 3.218385 2.378161 4.964898 3.233007 4.466497 5.942959 0.000000 3.403914 1.426184 4.965983 6.418948 4.467026 3.232736 4.457089 2.378206 3.219232 7.377681 4.274557 0.000000 4.902007 6.107150 2.131882 1.097220 2.642116 4.009648 3.347238 4.768162 4.505539 2.155220 5.667216 6.764630 0.000000 5.691990 6.103366 2.131725 1.097265 3.347214 4.505557 2.641911 4.767978 4.009341 2.155093 6.515855 6.759950 1.748197 0.000000 2.614623 4.542381 2.158624 2.712318 1.087388 2.151919 3.403607 3.399387 3.877285 3.405865 3.285969 5.279773 2.456748 3.682640 0.000000 5.238619 4.525646 2.162188 2.719137 3.405639 3.876535 1.086808 3.395826 2.147003 3.412566 6.021436 5.260342 3.688989 2.463801 4.308602 0.000000 4.548814 2.626577 3.398030 4.648864 3.876513 3.403520 2.150335 2.158709 1.086623 5.360055 5.285667 3.299665 5.446578 4.704965 4.963895 2.463288 0.000000 5.918248 6.285963 2.782575 2.176931 3.777877 4.801680 3.161710 5.030672 4.333492 1.095228 6.214656 7.362737 3.074697 2.521217 4.094571 3.029178 4.969301 0.000000 6.538305 7.444918 3.449649 2.163714 4.273215 5.566513 4.273639 6.111295 5.566721 1.094497 6.911978 8.392799 2.476126 2.476197 4.190468 4.197895 6.332061 1.772833 0.000000 5.152003 6.289293 2.782426 2.176844 3.160992 4.332989 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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 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 -18.76616 -18.76481 -9.94793 -9.94603 -9.93358 -9.93231 -9.90191 -9.89634 -9.89405 -9.89335 -9.89000 -9.87947 -0.98110 -0.96116 -0.78342 -0.71751 -0.68483 -0.66622 -0.63335 -0.61206 -0.56203 -0.55009 -0.51279 -0.47390 -0.44905 -0.44648 -0.41563 -0.40903 -0.39556 -0.39197 -0.38928 -0.38391 -0.37003 -0.36557 -0.33809 -0.32850 -0.31899 -0.29881 -0.29369 -0.28833 -0.27167 -0.21940 -0.21690 -0.20661 -0.19701 -0.03120 -0.02241 0.05498 0.08768 0.09879 0.10546 0.11066 0.11408 0.12365 0.12983 0.14570 0.15233 0.16343 0.16709 0.17149 0.17541 0.17856 0.18325 0.18854 0.19315 0.20177 0.20930 0.22279 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-0.10707 -0.53440 -0.53163 0.44524 -1.27220 0.14930 -0.74760 -0.19027 0.37952 -0.03714 0.41013 0.23420 0.42715 1.01036 -0.56081 0.94504 -0.32242 0.31002 -1.12196 0.76508 -0.18540 -0.22248 -0.04965 0.19996 0.51666 -0.65065 -0.01505 0.00596 0.09363 -0.21596 0.29902 -0.05125 0.09654 -0.06814 -0.07307 0.00272 0.00437 -0.00053 0.01593 -0.00335 0.00964 -0.02465 0.03570 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13214 0.85962 0.92878 0.88647 1.25012 1.10112 1.14210 0.38339 0.24229 0.35217 1.13214 0.85962 0.92888 0.88647 1.01025 1.33802 1.14471 0.17166 0.44312 0.35814 1.17435 0.81395 0.75966 0.34941 0.91710 0.91025 0.78199 -0.18047 -0.26093 0.14199 1.17420 0.81420 0.72382 0.66562 0.87805 0.93282 0.89352 0.10322 0.22024 0.14160 1.17431 0.81395 0.74845 0.54662 0.91656 0.92745 0.80681 0.14655 0.22962 0.25553 1.17434 0.81385 0.76945 0.28589 0.89050 0.84993 0.84064 -0.00917 -0.01568 0.17411 1.17434 0.81403 0.74968 0.54122 0.92591 0.91923 0.79501 0.15150 0.12667 0.23426 1.17432 0.81389 0.76752 0.30376 0.79349 0.94668 0.84555 -0.02542 0.02631 0.17803 1.17434 0.81401 0.75238 0.52265 0.92680 0.92014 0.79261 0.02959 0.16892 0.24258 1.17423 0.81435 0.72908 0.66472 0.91113 0.92083 0.88664 0.19977 0.22633 0.15617 1.17431 0.81432 0.74856 0.67048 0.96876 0.87153 0.81846 0.19220 0.14506 0.12695 1.17431 0.81432 0.74854 0.67012 0.88866 0.94282 0.82727 0.15887 0.17495 0.13204 0.51829 0.26933 0.51818 0.27022 0.51668 0.22421 0.52055 0.23928 0.51676 0.23555 0.51462 0.26078 0.51596 0.26494 0.51488 0.26222 0.51714 0.24751 0.51946 0.26868 0.51766 0.25210 0.51725 0.24861 0.51937 0.26816 0.51775 0.25264 -0.7329 0.0489 0.0312 0.7352 -65.6013 -64.3024 -75.1619 0.7312 0.7366 3.0266 2.7539 4.0528 -6.8067 0.7312 0.7366 3.0266 20.2876 0.8447 2.8433 11.2785 8.6922 11.7951 3.1933 0.1305 -7.2139 11.5861 -2075.6485 -762.7185 -220.1691 6.9183 -1.0042 -33.4465 -8.5683 -12.5476 -11.6704 -466.3542 -410.6355 -178.6251 11.5326 -11.8044 -3.3221 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 0 152.1058 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929275 0.000000 3.738577 4.272378 0.000000 4.979268 5.794987 1.522924 0.000000 2.425480 3.764479 1.417161 2.555677 0.000000 1.416837 2.487502 2.464597 3.858880 1.410522 0.000000 4.238188 3.731845 1.418996 2.560759 2.434484 2.822137 0.000000 2.484762 1.417265 2.855597 4.378306 2.453299 1.424702 2.450205 0.000000 3.757654 2.431635 2.462827 3.861357 2.815653 2.445921 1.412170 1.410796 0.000000 5.645817 6.526483 2.556370 1.552689 3.379685 4.616765 3.414777 5.157350 4.649419 0.000000 1.481580 3.108824 4.713487 5.959147 3.498013 2.438036 5.058331 3.102001 4.403053 6.329668 0.000000 3.122907 1.481695 5.078647 6.566779 4.405625 3.109846 4.689132 2.435905 3.489050 7.502731 3.514230 0.000000 5.002105 6.272394 2.165785 1.106817 2.712287 4.099649 3.410247 4.873471 4.590017 2.179596 6.104979 6.856007 0.000000 5.816202 6.258371 2.164203 1.106835 3.416142 4.599828 2.701290 4.872193 4.090903 2.179657 6.847038 7.001288 1.776593 0.000000 2.605466 4.636234 2.192217 2.782573 1.096150 2.152512 3.439697 3.432675 3.911370 3.457564 3.673878 5.126314 2.547027 3.772202 0.000000 5.334766 4.603783 2.179723 2.766554 3.430977 3.918706 1.096596 3.439026 2.173461 3.497971 6.123366 5.571728 3.737621 2.499820 4.353978 0.000000 4.635236 2.620010 3.461886 4.751242 3.910444 3.428822 2.192369 2.155281 1.095024 5.480905 5.129614 3.668292 5.548797 4.810360 5.005932 2.524149 0.000000 5.974317 6.402710 2.821798 2.203227 3.802912 4.835508 3.231643 5.104716 4.408402 1.105116 6.509490 7.528312 3.104528 2.544144 4.127319 3.118530 5.083864 0.000000 6.624383 7.606493 3.514527 2.204799 4.341601 5.644533 4.368580 6.223324 5.671293 1.105675 7.344497 8.540698 2.518558 2.517517 4.270560 4.296552 6.468863 1.791101 0.000000 5.184052 6.419281 2.824522 2.202950 3.184882 4.362875 3.848117 5.108572 4.879294 1.105111 5.723417 7.395240 2.542196 3.104343 3.044595 4.181929 5.792558 1.784208 1.790653 0.000000 2.142177 2.413600 5.001484 6.375312 3.978017 2.716493 5.035065 2.834045 4.121179 6.765457 1.104816 2.957627 6.671187 7.163547 4.404203 6.049382 4.644376 6.784996 7.832321 6.263945 0.000000 2.131465 3.764123 4.616177 5.711033 3.479151 2.750608 5.069536 3.512040 4.615169 5.816432 1.106731 4.448145 5.900517 6.671449 3.550293 6.084538 5.391214 5.967225 6.805624 5.090149 1.809065 0.000000 2.067660 3.911454 5.637108 6.819823 4.328532 3.331943 6.070316 4.061846 5.414660 7.213473 1.100796 3.976677 6.835379 7.734847 4.312528 7.150712 6.126257 7.479391 8.182471 6.543591 1.813851 1.806931 0.000000 2.435264 2.142062 5.054597 6.479013 4.126748 2.847793 4.975133 2.718080 3.971706 7.423379 2.964868 1.105064 6.605990 7.029742 4.642558 5.958328 4.400713 7.595821 8.432382 7.206054 2.708150 3.998348 3.227794 0.000000 3.775195 2.131979 5.075748 6.502952 4.608445 3.513739 4.579546 2.743049 3.456938 7.601280 4.446221 1.106654 6.779677 6.782072 5.380342 5.348202 3.527537 7.640755 8.590229 7.640642 3.988448 5.341007 4.931332 1.809107 0.000000 3.928205 2.068057 6.095120 7.600853 5.420301 4.071527 5.618609 3.331167 4.323503 8.466081 3.980186 1.100822 7.926096 8.033535 6.125860 6.453533 4.312023 8.424717 9.525081 8.324500 3.226069 4.934718 4.301403 1.813549 1.807256 0.000000 1.6845539 0.5636518 0.4626360 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4765 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.35D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.929859216631 -539.001296774475 -0.071437557844 -539.133613938825 -0.132317164350 -539.144639622031 -0.011025683207 -539.153825710867 -0.009186088836 -539.154361716259 -0.000536005392 -539.154375105528 -0.000013389269 -539.154378142165 -0.000003036637 -539.154383330805 -0.000005188640 -539.154383436721 -0.000000105916 -539.154383463796 -0.000000027075 -539.154383490662 -0.000000026866 -539.154383493283 -0.000000002621 -539.154383493326 -0.000000000043 -539.154383493335 -0.000000000009 -539.154383493 15 5.373822939455e+02 -2.671503658380e+03 8.880974618996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88344251e-01 1.92519139e-02 1.22820844e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024454065 -0.013451792 0.030135227 0.026534677 -0.005325514 -0.031619843 -0.010237074 -0.001086753 0.007085928 -0.008151549 0.000311247 0.007223963 -0.001896668 -0.003309384 -0.000617973 -0.016919187 -0.000300054 -0.003359634 0.001441451 0.008972909 -0.004893389 -0.010680474 0.011248098 0.002968709 -0.004207101 0.010043648 -0.001917958 -0.005277724 -0.001741349 -0.002735433 0.004891301 -0.008587552 -0.011771009 0.009896173 0.003005396 0.011382422 -0.001135320 -0.005003987 0.004219031 -0.003109112 0.005762880 0.000994425 -0.000339710 -0.005432722 0.002596836 -0.005463566 0.003836400 -0.000116127 0.005450141 0.004001285 -0.002158725 0.000609427 0.003733086 -0.005120500 -0.007657380 -0.001513222 -0.000048817 0.002357869 -0.005448833 -0.002448662 0.002343185 0.003399065 -0.008163775 -0.007735752 -0.004456080 -0.005048772 0.003423931 -0.002586788 0.003988847 -0.000114004 -0.004197034 0.008223366 -0.002582747 0.008402063 0.005371822 0.004105149 -0.000275013 -0.004169963 0.031619843 0.008628422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.169463825929 -539.169526182398 -0.000062356469 -539.169520506480 0.000005675918 -539.169528391396 -0.000007884916 -539.169559024425 -0.000030633028 -539.169559093803 -0.000000069378 -539.169559129230 -0.000000035428 -539.169559206549 -0.000000077319 -539.169559208093 -0.000000001544 -539.169559208144 -0.000000000051 -539.169559208151 -0.000000000007 -539.169559208159 -0.000000000007 -539.169559208 12 5.364574035416e+02 -2.650792442736e+03 8.783413387663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.776823 -18.776280 -9.955297 -9.953693 -9.936749 -9.936469 -9.910481 -9.902878 -9.900493 -9.899838 -9.897897 -9.884194 -0.958401 -0.938512 -0.773982 -0.708519 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0.26718 0.51134 0.27278 0.51093 0.26672 0.50946 0.23632 0.51283 0.26619 0.51426 0.25785 0.50974 0.23772 0.51282 0.26547 0.51430 0.25790 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.307765 -0.302806 0.540089 -0.532044 -0.537833 0.226550 -0.411349 0.177986 -0.337024 -0.673404 -0.530416 -0.530058 0.210350 0.207783 0.255043 0.233027 0.246331 0.222169 0.215880 0.222345 0.254214 0.220985 0.227894 0.252540 0.221712 0.227803 0.00000 -4.49777881e-02 -7.74514973e-02 1.02794422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1143 -0.1969 0.0261 0.2291 -62.0583 -67.9223 -75.6316 -1.8111 0.7984 2.7744 6.4791 0.6151 -7.0942 -1.8111 0.7984 2.7744 35.0251 0.2742 4.5174 9.6401 -1.1639 12.3442 4.5560 -0.9771 -7.1490 12.0868 -2222.7759 -696.0740 -237.7242 19.5678 14.4971 3.3064 13.5454 5.3147 15.6616 -489.5696 -447.2516 -161.4386 18.0608 -3.0128 12.5129 0 -539.1695592 4.288E-9 5.031E-5 4.8170609,0.4572859,-5.2743469,-1.346518,0.5935995,2.0627083 C01 [X(C10H14O2)] -0.0449778 -0.0774515 0.0102794 @ 0.000091163 -0.000208590 -0.000055994 0.000160099 0.000104845 0.000005939 -0.000028309 0.000044666 -0.000001601 -0.000027362 0.000012963 0.000041631 0.000047633 -0.000022877 -0.000076902 -0.000169458 0.000096773 0.000028958 0.000023061 -0.000025462 0.000014414 -0.000104025 0.000015965 0.000060548 0.000024012 -0.000017062 -0.000015673 -0.000008460 -0.000022642 -0.000032036 -0.000060308 0.000035629 0.000118515 0.000001257 -0.000028657 -0.000081412 -0.000000604 -0.000004149 -0.000001980 0.000007708 0.000001401 -0.000026607 0.000003412 -0.000012260 0.000008323 -0.000013480 -0.000001079 0.000014415 0.000023031 -0.000005215 0.000008140 0.000007580 0.000006425 -0.000003678 0.000000850 0.000002647 -0.000002462 0.000004880 0.000002963 -0.000007936 -0.000000217 0.000007165 -0.000027717 -0.000003857 -0.000021857 -0.000022884 0.000019768 0.000002862 -0.000009808 -0.000008682 0.000026675 0.000032846 -0.000000043 0.000011415 0.000027605 0.000010352 -0.000002544 0.000005355 152.1058 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000079990 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29099.inp" -scrdir="/scratch/" chk=000079990-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 000079990 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000162 0.000052 0.126994 0.033826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.622131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.8241573623 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929275 0.000000 3.738577 4.272378 0.000000 4.979268 5.794987 1.522924 0.000000 2.425480 3.764479 1.417161 2.555677 0.000000 1.416837 2.487502 2.464596 3.858880 1.410521 0.000000 4.238187 3.731845 1.418995 2.560758 2.434484 2.822137 0.000000 2.484762 1.417264 2.855597 4.378306 2.453299 1.424702 2.450205 0.000000 3.757653 2.431635 2.462827 3.861356 2.815652 2.445921 1.412171 1.410796 0.000000 5.645817 6.526483 2.556371 1.552690 3.379685 4.616766 3.414777 5.157351 4.649419 0.000000 1.481580 3.108824 4.713486 5.959146 3.498013 2.438036 5.058331 3.102000 4.403052 6.329668 0.000000 3.122907 1.481696 5.078647 6.566779 4.405625 3.109846 4.689133 2.435906 3.489050 7.502732 3.514230 0.000000 5.002105 6.272394 2.165785 1.106817 2.712287 4.099649 3.410247 4.873472 4.590017 2.179596 6.104979 6.856008 0.000000 5.816202 6.258371 2.164203 1.106835 3.416142 4.599828 2.701289 4.872193 4.090903 2.179657 6.847038 7.001288 1.776594 0.000000 2.605467 4.636235 2.192217 2.782573 1.096150 2.152512 3.439697 3.432676 3.911370 3.457564 3.673878 5.126314 2.547026 3.772202 0.000000 5.334766 4.603782 2.179723 2.766554 3.430976 3.918706 1.096596 3.439026 2.173461 3.497971 6.123366 5.571729 3.737621 2.499819 4.353977 0.000000 4.635236 2.620010 3.461887 4.751242 3.910444 3.428822 2.192370 2.155282 1.095024 5.480905 5.129614 3.668293 5.548798 4.810361 5.005933 2.524149 0.000000 5.974317 6.402711 2.821799 2.203227 3.802912 4.835509 3.231643 5.104717 4.408403 1.105116 6.509490 7.528313 3.104529 2.544144 4.127320 3.118530 5.083865 0.000000 6.624384 7.606494 3.514528 2.204799 4.341602 5.644533 4.368581 6.223325 5.671294 1.105675 7.344497 8.540699 2.518558 2.517517 4.270560 4.296553 6.468864 1.791102 0.000000 5.184052 6.419281 2.824522 2.202950 3.184882 4.362875 3.848116 5.108571 4.879293 1.105111 5.723418 7.395240 2.542196 3.104342 3.044595 4.181929 5.792558 1.784208 1.790653 0.000000 2.142177 2.413600 5.001484 6.375312 3.978017 2.716494 5.035064 2.834045 4.121178 6.765457 1.104816 2.957627 6.671187 7.163547 4.404204 6.049382 4.644377 6.784996 7.832321 6.263946 0.000000 2.131465 3.764123 4.616176 5.711033 3.479151 2.750609 5.069536 3.512039 4.615169 5.816432 1.106731 4.448145 5.900517 6.671449 3.550294 6.084537 5.391214 5.967225 6.805624 5.090149 1.809066 0.000000 2.067659 3.911454 5.637107 6.819823 4.328531 3.331942 6.070316 4.061845 5.414659 7.213473 1.100796 3.976677 6.835379 7.734847 4.312528 7.150711 6.126256 7.479391 8.182471 6.543591 1.813851 1.806931 0.000000 2.435264 2.142061 5.054596 6.479013 4.126748 2.847792 4.975132 2.718079 3.971705 7.423379 2.964867 1.105063 6.605990 7.029741 4.642558 5.958328 4.400713 7.595821 8.432383 7.206054 2.708149 3.998348 3.227794 0.000000 3.775194 2.131979 5.075748 6.502952 4.608444 3.513739 4.579546 2.743049 3.456938 7.601280 4.446221 1.106654 6.779677 6.782072 5.380343 5.348202 3.527537 7.640756 8.590230 7.640642 3.988448 5.341007 4.931331 1.809106 0.000000 3.928205 2.068057 6.095119 7.600852 5.420300 4.071527 5.618609 3.331167 4.323503 8.466081 3.980186 1.100822 7.926096 8.033535 6.125861 6.453532 4.312023 8.424718 9.525081 8.324500 3.226069 4.934718 4.301403 1.813549 1.807256 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:10,12,11,4,7,9,5,3,8,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s2s6;s7s8;s4;s1;s2;s4;s4;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6845542 0.5636517 0.4626360 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= 5050 NPrTT= 25494 LenC2= 4765 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.35D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.966897645952 -539.024773267499 -0.057875621546 -539.140448172532 -0.115674905033 -539.157007451026 -0.016559278494 -539.168957361016 -0.011949909989 -539.169481933178 -0.000524572162 -539.169505365543 -0.000023432365 -539.169511084234 -0.000005718691 -539.169581836078 -0.000070751844 -539.169581785643 0.000000050435 -539.169582044335 -0.000000258692 -539.169582099530 -0.000000055195 -539.169582107207 -0.000000007677 -539.169582107286 -0.000000000079 -539.169582107294 -0.000000000008 -539.169582107293 0.000000000001 -539.169582107 16 5.364572239798e+02 -2.650792051462e+03 8.783410880127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.48D+02 7.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 7.64D+01 1.26D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.53D-01 4.58D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.49D-04 1.65D-03. 41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 8.29D-09 6.48D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 2.48D-13 6.28D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 3.77D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.834 3.083 114.348 3.480 -6.452 74.542 256.362 9.941 214.988 14.584 -30.981 124.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.700S 2017-06-12T03:10:37.000+02:00 -18.77683 -18.77628 -9.95531 -9.95370 -9.93675 -9.93647 -9.91049 -9.90288 -9.90050 -9.89985 -9.89790 -9.88420 -0.95840 -0.93851 -0.77399 -0.70852 -0.67790 -0.65734 -0.62565 -0.60879 -0.56124 -0.54580 -0.51039 -0.46394 -0.44033 -0.43742 -0.40639 -0.40335 -0.39779 -0.38582 -0.37890 -0.37607 -0.36623 -0.36357 -0.33339 -0.32747 -0.31680 -0.29819 -0.29715 -0.28945 -0.27730 -0.24454 -0.22301 -0.20400 -0.19329 -0.03326 -0.02969 0.03569 0.05979 0.08820 0.09973 0.10647 0.11054 0.11650 0.13326 0.14496 0.14828 0.15696 0.16101 0.16406 0.16862 0.17328 0.17777 0.18097 0.18771 0.19218 0.20382 0.21280 0.22274 0.23075 0.23527 0.24900 0.25997 0.27000 0.27554 0.27830 0.30078 0.31047 0.31411 0.32400 0.33763 0.34446 0.35898 0.37155 0.37657 0.38583 0.40566 0.40922 0.41712 0.44017 0.44264 0.44655 0.46671 0.48037 0.49819 0.52646 0.52929 0.55160 0.59021 0.59977 0.63199 0.63908 0.64783 0.73391 0.75872 0.77188 0.82785 0.83572 0.84455 0.88019 0.89794 0.92008 0.92669 0.96079 0.96468 0.98063 0.99837 1.02267 1.05834 1.07629 1.08126 1.09376 1.10616 1.11787 1.11874 1.13256 1.13467 1.14882 1.17502 1.18357 1.20310 1.30513 1.34530 1.44684 1.72574 1.75545 22.29970 22.51554 22.52673 22.54091 22.58143 22.59995 22.64796 22.66451 22.70483 22.78913 41.55422 41.56841 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.307749 -0.302790 0.540113 -0.532056 -0.537929 0.226527 -0.411337 0.178050 -0.337096 -0.673414 -0.530406 -0.530087 0.210351 0.207789 0.255077 0.233030 0.246349 0.222178 0.215882 0.222341 0.254220 0.220981 0.227893 0.252545 0.221723 0.227816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.307749 -0.302790 0.540113 -0.113916 -0.282852 0.226527 -0.178307 0.178050 -0.090746 -0.013014 0.172688 0.171997 0.00000 -4.20689222e-02 7.95858636e-02 -5.30126408e-03 1.56833774e+02 3.08322466e+00 1.14348171e+02 3.48031979e+00 -6.45175831e+00 7.45415745e+01 -9.5207 -0.0005 0.0003 0.0005 6.3409 8.5263 20.7728 63.4163 96.2212 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 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 20.3698 63.3999 96.1877 107.0432 137.6450 158.1912 163.6081 179.4740 214.0854 249.6703 300.8743 315.9109 344.3993 383.5960 438.4466 488.1287 506.4618 572.9174 648.7128 694.5631 710.3147 747.8066 785.9766 835.1773 861.9314 898.3066 944.3706 952.5497 961.0906 988.8213 1054.8659 1062.7154 1095.6795 1113.5206 1114.6274 1141.0142 1153.4119 1157.1026 1193.3216 1238.5038 1246.4270 1265.5920 1312.4994 1366.3055 1386.0211 1400.1383 1423.7263 1442.0576 1456.4231 1458.6249 1471.0508 1473.2791 1477.6803 1484.9090 1488.1429 1490.7948 1574.6445 1613.3642 2969.1867 2971.3509 2978.5021 2987.1642 3037.7359 3065.1571 3067.5669 3077.1718 3083.4689 3118.4220 3119.5178 3125.8226 3139.4623 3159.5903 2.4484 3.1184 3.3716 2.7649 2.2611 1.2810 1.0849 2.4791 1.2886 4.8385 2.1907 3.6847 4.4348 5.1088 3.9767 3.3942 4.2718 4.8307 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