Gaussian 09 GINC-KIMIK2064 CBGUSER 000236082 EM64L-G09RevD.01 16-Dec-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24602.inp" -scrdir="/scratch/" chk=000236082.chk nprocshared=4 mem=3GB #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 000236082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 13 10 11 10 4 5 7 6 10 8 14 9 15 16 17 18 9 19 20 12 21 22 13 23 1.3896 1.4602 1.2107 1.4122 1.4075 1.4884 1.4081 1.4763 1.3933 1.0889 1.3919 1.0947 1.1016 1.0963 1.1073 1.4017 1.0908 1.088 1.4426 1.1112 1.1139 1.2047 1.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 6 3 3 8 4 4 9 3 3 3 16 16 17 5 5 9 6 6 8 1 1 2 1 1 1 12 12 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 7 6 10 10 8 14 14 9 15 15 16 17 18 17 18 18 9 19 19 8 20 20 2 4 4 12 21 22 21 22 22 117.4729 118.7495 121.5362 119.7115 120.0475 120.6911 119.2576 120.7243 119.4783 119.7974 120.4815 119.1196 120.3989 111.2176 113.3586 111.6949 107.4629 105.4044 107.2689 120.3843 119.8759 119.7397 119.6128 120.2439 120.1434 120.2084 109.6214 130.1611 109.3227 101.802 109.562 112.7411 112.1175 110.7777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 11 12 11 12 12 13 12 13 13 23 13 23 20 20 20 20 -1 -1 -2 -2 179.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2378 180.0806 180.1254 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 11 11 10 10 10 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 14 14 4 4 15 15 5 5 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 2 4 12 21 22 6 10 6 10 8 14 8 14 16 17 18 16 17 18 9 15 9 15 1 2 1 2 9 19 9 19 8 20 8 20 6 20 6 20 5.3059 -175.6819 93.387 -147.157 -29.8441 0.0003 -179.2894 -179.3878 1.3225 0.0827 -179.9578 179.4822 -0.5583 71.6884 -167.0922 -45.7711 -107.6938 13.5256 134.8466 -0.0745 179.8986 179.2254 -0.8015 -161.4325 17.4505 19.2723 -161.8447 -0.0925 179.895 179.9481 -0.0644 0.0657 -179.9153 -179.907 0.112 0.0174 179.9985 -179.9701 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4527 LenP2D= 15652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.00D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00307 0.00944 0.01551 0.01770 0.01829 0.01981 0.02059 0.02087 0.02107 0.02118 0.02126 0.02150 0.02477 0.03518 0.06116 0.06508 0.06917 0.07290 0.08032 0.10337 0.10766 0.13070 0.15214 0.15739 0.15983 0.16001 0.16001 0.16023 0.16049 0.16093 0.21082 0.22044 0.22587 0.23870 0.24412 0.24945 0.25406 0.27530 0.31328 0.32242 0.32517 0.32823 0.33490 0.33648 0.34129 0.34239 0.34744 0.34956 0.35053 0.36266 0.38432 0.39243 0.41328 0.42502 0.43693 0.45428 0.46085 0.47170 0.49299 0.58618 0.87408 1.03141 RFO step: Lambda=-6.99407136D-09. 1 2 0.00104999 0.00000052 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67722 2.82190 2.37297 2.71159 2.68184 2.86691 2.69072 2.81610 2.66691 2.07129 2.65804 2.06466 2.08655 2.08545 2.08612 2.67212 2.07094 2.06923 2.77406 2.08339 2.08908 2.32861 2.03142 2.02037 2.05144 2.15951 2.07224 2.09753 2.10656 2.07908 2.13012 2.06785 2.08521 2.11154 2.06744 2.10420 1.95005 1.92449 1.94625 1.90004 1.83873 1.90167 2.09284 2.09158 2.09876 2.08290 2.09694 2.10334 2.12155 1.94476 2.21681 1.94466 1.82520 1.89702 1.94000 1.92910 1.92504 3.16324 3.13624 3.12817 3.15433 0.05960 -3.09325 1.72814 -2.45769 -0.40173 -0.00325 -3.13981 3.13904 0.00248 0.00260 -3.13999 -3.13965 0.00094 1.00679 3.12230 -1.04585 -2.13410 -0.01859 2.09644 0.00165 -3.13706 3.13828 -0.00042 -3.05882 0.07077 0.08776 -3.06584 -0.00028 3.14027 -3.14085 -0.00031 0.00075 -3.13957 3.13939 -0.00093 -0.00145 3.13888 3.14120 -0.00166 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00027 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00007 -0.00014 -0.00003 -0.00014 0.00010 0.00015 0.00005 0.00004 -0.00001 0.00000 -0.00009 -0.00001 -0.00003 0.00118 0.00120 0.00118 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00012 0.00013 0.00014 0.00016 0.00016 0.00017 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00006 -0.00003 -0.00004 0.00051 0.00050 0.00051 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00033 0.00030 0.00031 0.00033 0.00030 0.00031 0.00002 0.00001 0.00001 0.00000 -0.00018 -0.00019 -0.00017 -0.00018 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00013 0.00026 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 -0.00010 -0.00014 0.00000 -0.00013 0.00008 0.00015 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00006 0.00169 0.00170 0.00169 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00045 0.00043 0.00045 0.00048 0.00046 0.00048 0.00002 0.00000 0.00004 0.00003 -0.00019 -0.00022 -0.00021 -0.00024 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.67709 2.82216 2.37300 2.71158 2.68185 2.86689 2.69071 2.81614 2.66692 2.07130 2.65805 2.06467 2.08656 2.08545 2.08612 2.67212 2.07094 2.06924 2.77398 2.08338 2.08908 2.32862 2.03144 2.02037 2.05143 2.15950 2.07225 2.09754 2.10657 2.07906 2.13013 2.06783 2.08522 2.11154 2.06745 2.10420 1.95003 1.92449 1.94629 1.90002 1.83872 1.90167 2.09283 2.09159 2.09876 2.08290 2.09694 2.10335 2.12166 1.94475 2.21671 1.94452 1.82520 1.89689 1.94008 1.92924 1.92508 3.16324 3.13623 3.12817 3.15430 0.05956 -3.09331 1.72983 -2.45599 -0.40005 -0.00327 -3.13985 3.13905 0.00247 0.00261 -3.13999 -3.13967 0.00091 1.00724 3.12272 -1.04540 -2.13362 -0.01813 2.09692 0.00167 -3.13705 3.13832 -0.00040 -3.05901 0.07055 0.08755 -3.06608 -0.00027 3.14026 -3.14084 -0.00031 0.00075 -3.13959 3.13940 -0.00093 -0.00145 3.13888 3.14121 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004943 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.656802e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 13 10 11 10 4 5 7 6 10 8 14 9 15 16 17 18 9 19 20 12 21 22 13 23 1.4167 1.4933 1.2557 1.4349 1.4192 1.5171 1.4239 1.4902 1.4113 1.0961 1.4066 1.0926 1.1042 1.1036 1.1039 1.414 1.0959 1.095 1.468 1.1025 1.1055 1.2322 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 6 3 3 8 4 4 9 3 3 3 16 16 17 5 5 9 6 6 8 1 1 2 1 1 1 12 12 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 7 6 10 10 8 14 14 9 15 15 16 17 18 17 18 18 9 19 19 8 20 20 2 4 4 12 21 22 21 22 22 115.7588 117.5386 123.7305 118.7309 120.1796 120.6972 119.1226 122.047 118.4791 119.4738 120.9825 118.4555 120.5618 111.7295 110.2651 111.512 108.864 105.3514 108.9579 119.9107 119.839 120.2503 119.3414 120.1458 120.5128 121.5559 111.4266 127.0139 111.4208 104.5762 108.6915 111.1539 110.5291 110.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 11 12 11 12 13 12 13 23 13 20 20 20 -1 -1 -2 181.2406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.693 179.2311 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 11 11 10 10 10 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 14 14 4 4 15 15 5 5 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 10 10 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 2 4 12 21 22 6 10 6 10 8 14 8 14 16 17 18 16 17 18 9 15 9 15 1 2 1 2 9 19 9 19 8 20 8 20 6 20 6 3.4146 -177.2299 99.0152 -140.8152 -23.0176 -0.1863 -179.8977 179.8536 0.1422 0.1491 -179.9084 -179.8887 0.0537 57.6847 178.8944 -59.923 -122.275 -1.0653 120.1173 0.0943 -179.74 179.8102 -0.0241 -175.2573 4.0548 5.0283 -175.6596 -0.0158 179.924 -179.9576 -0.0179 0.0432 -179.8843 179.874 -0.0535 -0.0828 179.8444 179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256035 0.000000 3.646458 3.009188 0.000000 2.342691 2.439466 1.412155 0.000000 4.748673 4.401531 1.407461 2.426330 0.000000 2.666358 3.633227 2.442957 1.408053 2.794195 0.000000 4.273175 2.833957 1.488424 2.531465 2.504587 3.817348 0.000000 4.907783 5.147245 2.434316 2.798803 1.393269 2.414601 3.790077 0.000000 4.047600 4.842630 2.821312 2.430736 2.425162 1.391936 4.309544 1.401666 0.000000 1.389558 1.210726 2.510370 1.476334 3.787874 2.488796 2.944336 4.274892 3.772091 0.000000 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-0.00007 -0.00004 -0.00010 -0.00116 0.00001 0.00026 0.00454 0.00012 0.00016 0.00029 0.00096 0.00012 0.00008 0.00544 0.00000 -0.00266 0.01638 -0.00445 -0.01029 0.00383 0.00022 -0.00126 -0.00608 0.02357 0.08081 0.02486 0.09281 0.00678 -0.00318 -0.02992 0.00375 -0.01878 -0.00307 0.00135 0.01166 0.00105 -0.00828 0.00044 0.00980 -0.00407 0.00753 -0.00534 -0.00707 0.00134 0.00116 0.00165 -0.01098 -0.00646 0.01241 0.01634 -0.00649 -0.16925 -0.22584 0.30988 0.19241 -0.43936 -0.04023 -0.11874 0.04635 -0.04040 -0.38960 -0.12166 -0.08581 -0.08324 0.03908 -0.35144 0.94439 0.15613 -1.70210 -0.04961 -0.45752 -0.97096 0.51208 0.12004 0.36240 -0.09929 0.03321 0.24415 -0.23538 0.12653 0.45216 -0.05967 -0.21820 0.13210 0.25080 -0.09957 -0.20476 -0.08596 0.20515 0.21387 -0.27457 0.35876 -0.00343 0.03825 0.56693 -0.74642 -0.06403 0.30643 -1.76678 -1.45564 2.37668 -0.41680 -0.27903 -0.03242 -0.02336 0.24023 -0.06013 -0.18179 0.15432 0.21853 -0.04485 0.64443 -0.91996 -1.68336 -0.18920 -1.12014 0.13517 -0.00153 0.49330 -1.53367 -0.42736 -0.71477 -0.07945 0.12658 0.08018 -0.25962 0.03791 -0.00598 -0.32813 0.18728 0.39808 -0.79063 -0.87045 -3.31139 -0.10718 0.20184 -0.00579 -0.04863 -0.13177 0.01449 -0.05138 0.09909 0.09370 0.01074 -0.00284 0.01159 -0.09621 -0.01269 0.00614 -0.00142 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 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 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 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 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 1.13236 0.85929 0.94821 0.89228 0.98032 1.22354 1.23312 0.16976 0.40576 0.43096 1.13243 0.85922 0.97033 0.84655 1.28160 1.07516 1.05941 0.41070 0.23452 0.35385 1.17440 0.81385 0.76215 0.37840 0.92319 0.91931 0.74077 -0.14450 -0.09555 0.17000 1.17427 0.81384 0.74959 0.46925 0.89261 0.92188 0.82712 -0.04058 -0.10723 0.22077 1.17436 0.81403 0.75407 0.52694 0.93160 0.92295 0.77613 0.16044 0.11028 0.24629 1.17438 0.81396 0.75656 0.54779 0.95917 0.91814 0.73930 0.11989 0.06917 0.21599 1.17413 0.81430 0.72204 0.73265 0.95187 0.87464 0.93097 0.23735 0.14275 0.24160 1.17441 0.81410 0.76031 0.50716 0.94110 0.92586 0.74487 0.10297 0.01960 0.22290 1.17436 0.81413 0.75378 0.51776 0.91716 0.94085 0.77181 -0.04703 0.15947 0.24117 1.17453 0.81373 0.80535 0.21520 0.89007 0.84066 0.75826 0.06938 0.10784 0.13543 1.17431 0.81421 0.74560 0.65697 0.71523 0.97480 0.94550 0.04569 0.17297 0.16160 1.17452 0.81398 0.76214 0.21146 0.84880 0.82686 0.89364 0.10986 0.11006 -0.01632 1.17451 0.81405 0.74376 0.53119 0.82482 0.83955 0.91984 0.21005 0.22953 0.19723 0.51896 0.23727 0.51140 0.21361 0.50768 0.25505 0.51475 0.26328 0.50111 0.22704 0.51836 0.24844 0.51874 0.24400 0.50530 0.25157 0.49788 0.24647 0.51758 0.19124 -0.6878 -1.1060 -0.6867 1.4724 -62.7521 -73.2253 -74.7847 -1.5172 -0.7273 -2.5151 7.5019 -2.9713 -4.5306 -1.5172 -0.7273 -2.5151 -2.7599 -22.9691 19.6133 -11.6167 -11.4603 14.8517 25.8725 -2.7172 -0.9960 -14.9229 -2550.9788 -765.7301 -221.5996 -57.4018 -11.0630 -24.1808 -29.2398 -52.9631 -47.7567 -552.7529 -443.6015 -168.2138 -50.9796 -14.9742 -40.6071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333659 0.000000 3.743536 2.988687 0.000000 2.402156 2.459807 1.434911 0.000000 4.836954 4.398991 1.419171 2.440501 0.000000 2.704102 3.698423 2.478018 1.423867 2.806992 0.000000 4.438493 2.823588 1.517103 2.603496 2.526964 3.895099 0.000000 4.995376 5.191502 2.476123 2.832461 1.411269 2.434566 3.844163 0.000000 4.108367 4.911710 2.869494 2.463293 2.445673 1.406575 4.385358 1.414023 0.000000 1.416725 1.255721 2.542233 1.490215 3.818813 2.512664 3.038161 4.322283 3.813643 0.000000 1.493286 2.737611 4.998774 3.777911 6.210218 4.192964 5.389798 6.469913 5.596310 2.464915 0.000000 2.446634 3.515151 5.739851 4.538526 6.910417 4.853172 6.122518 7.119843 6.207238 3.322429 1.467970 0.000000 3.541982 4.457824 6.574413 5.426413 7.690081 5.667636 6.938966 7.860984 6.943583 4.319982 2.700013 1.232247 0.000000 5.829876 5.088961 2.167697 3.433080 1.096081 3.903056 2.696169 2.171467 3.435780 4.703926 7.147710 7.844405 8.603471 0.000000 2.283163 3.945534 3.456995 2.168778 3.899400 1.092572 4.768549 3.431147 2.176000 2.691431 3.676965 4.269183 5.068103 4.995480 0.000000 4.355472 2.574839 2.181994 2.929241 3.281154 4.270608 1.104155 4.517007 4.919199 3.006355 5.143551 6.058689 6.988697 3.488871 5.026946 0.000000 5.506422 3.911849 2.163159 3.497910 2.590078 4.640363 1.103571 4.001088 4.848047 4.120526 6.492068 7.207956 7.988994 2.287125 5.609013 1.795821 0.000000 4.422941 2.557911 2.179110 2.939683 3.266098 4.274469 1.103928 4.503345 4.913080 3.030471 5.190484 5.703183 6.386456 3.467259 5.034465 1.755903 1.796687 0.000000 6.059317 6.270472 3.461135 3.928303 2.175255 3.431030 4.702205 1.095896 2.182151 5.418178 7.541661 8.166354 8.869821 2.495850 4.343709 5.404882 4.656832 5.386835 0.000000 4.721551 5.852144 3.964479 3.454228 3.441377 2.173575 5.480250 2.184203 1.094991 4.685535 6.168289 6.705470 7.376414 4.343879 2.512027 5.996574 5.918979 5.989267 2.522074 0.000000 2.067370 3.643669 5.699417 4.415659 6.829198 4.607320 6.192000 6.953977 5.965616 3.251477 1.102481 2.130373 3.257454 7.802939 3.931562 5.859021 7.280910 6.120796 7.992928 6.409952 0.000000 2.123700 2.276897 4.982589 3.981443 6.309956 4.710523 5.064948 6.790505 6.104522 2.516485 1.105494 2.124913 3.254284 7.144198 4.404302 4.658460 6.155297 4.818609 7.882707 6.806397 1.811942 0.000000 4.552701 5.370990 7.386702 6.290600 8.451352 6.482091 7.733789 8.593681 7.685248 5.266896 3.774975 2.307192 1.074983 9.340456 5.885406 7.861438 8.747193 7.095721 9.564755 8.066360 4.291156 4.285122 0.000000 1.5633809 0.4490062 0.3781831 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4502 LenP2D= 15500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.46D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.549290445154 -574.547494308055 0.001796137099 -574.684704537127 -0.137210229072 -574.365718798264 0.318985738863 -574.764049455703 -0.398330657438 -574.788865536998 -0.024816081295 -574.789864256699 -0.000998719701 -574.789893878152 -0.000029621453 -574.789897624524 -0.000003746372 -574.789900254184 -0.000002629660 -574.789863703506 0.000036550678 -574.789863851600 -0.000000148094 -574.789863865032 -0.000000013432 -574.789863942432 -0.000000077400 -574.789863947055 -0.000000004624 -574.789863947292 -0.000000000236 -574.789863947340 -0.000000000048 -574.789863947346 -0.000000000006 -574.789863947 18 5.726658970452e+02 -2.780798420489e+03 9.132149065812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70612748e-01 -4.35120883e-01 -2.70176498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005385002 -0.018522339 -0.012099092 0.010797499 0.061431397 0.028916884 -0.005393228 0.003449857 0.003588585 0.000528365 0.000125220 0.000629713 -0.001761653 0.005053808 0.001144207 0.011399906 -0.007641629 -0.002872993 0.004815692 0.018228132 0.008857068 -0.009926763 -0.009111780 -0.001124907 -0.001861518 -0.008919965 -0.001358015 -0.009954505 -0.044604641 -0.020809185 0.001030255 0.008026734 -0.018257708 -0.012213813 0.018251573 -0.028681037 0.010512685 -0.008536787 0.015329328 -0.003182433 0.003091356 0.000875751 -0.001135342 0.001236613 0.000429531 0.001183511 0.002452852 -0.002872585 -0.006445343 -0.001767085 -0.000541219 -0.002318868 -0.000720961 -0.002811039 -0.003300788 -0.001747114 0.000022392 0.000079325 -0.004741377 -0.000691380 0.004449242 0.004360033 0.005562633 0.001764906 -0.005184206 0.000092638 0.016317869 -0.014209693 0.026670429 0.061431397 0.013343631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.801787120912 -574.801825361242 -0.000038240330 -574.801824224517 0.000001136724 -574.801873491358 -0.000049266841 -574.801873550233 -0.000000058874 -574.801873588039 -0.000000037806 -574.801873666579 -0.000000078541 -574.801873680525 -0.000000013946 -574.801873681299 -0.000000000774 -574.801873681394 -0.000000000095 -574.801873681413 -0.000000000019 -574.801873681425 -0.000000000012 -574.801873681 12 5.718712185654e+02 -2.754393139421e+03 9.005213299824e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.808205 -18.763381 -10.032667 -9.982682 -9.932828 -9.930261 -9.924481 -9.919595 -9.916048 -9.915742 -9.913788 -9.912422 -9.887692 -1.007634 -0.931920 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1.565528 1.844344 1.784480 1.450807 1.852770 2.010760 1.611481 1.874495 1.940256 1.887201 1.759194 1.927616 1.567225 2.440118 1.601675 2.301121 1.732690 1.890867 1.937799 1.612684 1.621284 2.574546 2.038358 2.404658 3.058523 2.227532 2.656222 2.576270 2.452419 2.561761 2.513677 3.416842 2.770883 2.748790 3.018570 3.016808 2.989879 2.891558 2.992228 2.947158 2.955912 2.903240 2.987353 2.578720 2.670143 2.600573 2.712490 2.878240 2.912373 2.804509 2.909024 3.183477 2.870743 3.001653 2.961153 4.999979 5.401500 57.409053 57.376220 57.406782 57.398390 57.392998 57.397736 57.395738 57.393675 57.394066 57.439773 57.381951 105.848823 105.839800 5.718712185654D+02 PT1771.200S 2017-12-16T15:35:23.000+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 O O C C C C C C C C C C C H H H H H H H H H H -0.275602 -0.223771 0.357985 0.078458 -0.417094 -0.314362 -0.822285 -0.213287 -0.243469 0.189538 -0.406870 0.264997 -0.484514 0.243769 0.274991 0.237270 0.221963 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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 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 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 1.13244 0.85923 0.95190 0.90858 0.96354 1.19060 1.24937 0.18360 0.39224 0.45872 1.13252 0.85915 0.97376 0.86637 1.28902 1.05153 1.03742 0.42959 0.23359 0.38086 1.17446 0.81388 0.76116 0.41289 0.90985 0.90570 0.73793 -0.14262 -0.09670 0.16376 1.17432 0.81388 0.74776 0.50380 0.87856 0.91302 0.82252 -0.04409 -0.10762 0.21637 1.17440 0.81405 0.75430 0.53772 0.92241 0.91303 0.77618 0.14684 0.11519 0.24972 1.17441 0.81398 0.75645 0.56009 0.95236 0.90841 0.74211 0.10932 0.08027 0.22148 1.17418 0.81430 0.72479 0.72795 0.94172 0.86284 0.93044 0.21748 0.14577 0.24025 1.17445 0.81412 0.76025 0.52067 0.93497 0.91374 0.74506 0.10761 0.02574 0.21855 1.17440 0.81416 0.75363 0.53080 0.90826 0.93265 0.77126 -0.03952 0.15400 0.23654 1.17464 0.81374 0.80459 0.26176 0.87352 0.83210 0.73355 0.06840 0.08889 0.15809 1.17434 0.81421 0.74497 0.66233 0.71406 0.97493 0.92983 0.04722 0.16926 0.15486 1.17456 0.81406 0.76205 0.25047 0.84390 0.80456 0.88769 0.09989 0.14418 -0.02831 1.17455 0.81412 0.74258 0.56434 0.82313 0.81361 0.90700 0.21104 0.23881 0.18305 0.51613 0.24843 0.51184 0.21017 0.50512 0.24965 0.51299 0.27630 0.50452 0.24370 0.51551 0.25295 0.51532 0.25068 0.50831 0.24466 0.49990 0.23559 0.49813 0.22289 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 O O C C C C C C C C C C C H H H H H H H H H H -0.290218 -0.253821 0.359692 0.081485 -0.403854 -0.318869 -0.779713 -0.215171 -0.236168 0.190719 -0.386010 0.246944 -0.472229 0.235442 0.277990 0.245230 0.210713 0.251778 0.231540 0.233999 0.247030 0.264512 0.278980 0.00000 -3.05089077e-01 -4.83603896e-01 -1.59238886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7755 -1.2292 -0.4047 1.5087 -61.5208 -74.7064 -73.8924 -0.9882 -0.5222 -0.6080 8.5191 -4.6666 -3.8525 -0.9882 -0.5222 -0.6080 1.3908 -23.4596 27.2770 -16.4956 -11.4160 22.3677 30.2237 -1.9111 0.8112 -13.1597 -2660.8625 -769.0320 -243.5709 -62.1470 1.0516 -31.8235 -31.3855 -55.2398 -57.4245 -593.6524 -453.1962 -173.2984 -47.4767 -22.9789 -42.1754 0 -574.8018737 3.263E-9 1.218E-5 6.3337116,-3.4694701,-2.8642415,-0.7346814,-0.3882353,-0.4520231 C01 [X(C11H10O2)] -0.3050891 -0.4836039 -0.1592389 @ -0.000053148 -0.000006243 0.000012980 -0.000008943 0.000009014 -0.000000765 0.000010114 0.000012102 0.000003368 -0.000025832 -0.000008378 0.000004200 -0.000000738 -0.000002825 -0.000005669 0.000003926 0.000009611 -0.000000409 0.000007799 -0.000004570 0.000002545 -0.000005297 0.000007164 0.000001941 -0.000003604 0.000002545 0.000001760 0.000049250 -0.000019876 -0.000013229 0.000042442 0.000007653 0.000005052 -0.000010668 -0.000003234 -0.000012322 -0.000000056 -0.000006659 -0.000001240 0.000001412 0.000009075 0.000002175 -0.000003026 -0.000002293 0.000000442 0.000001880 0.000002544 -0.000003928 0.000002012 0.000003509 0.000003308 0.000006472 0.000004029 -0.000002439 -0.000002438 0.000005052 0.000002231 -0.000005309 0.000001892 0.000001119 -0.000005551 -0.000005867 -0.000001394 -0.000002628 -0.000005617 -0.000001404 0.000001932 -0.000008627 0.000001677 164.11649999999997 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000236082 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4746.inp" -scrdir="/scratch/" chk=000236082-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 000236082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 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| 0.000109 0.000029 0.155386 0.036101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.100708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.1987365565 150 352 150 46 46 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 23 23 23 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 0 164.11649999999997 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333659 0.000000 3.743536 2.988687 0.000000 2.402156 2.459807 1.434912 0.000000 4.836954 4.398992 1.419170 2.440501 0.000000 2.704101 3.698423 2.478018 1.423867 2.806992 0.000000 4.438493 2.823589 1.517103 2.603497 2.526965 3.895099 0.000000 4.995377 5.191502 2.476124 2.832461 1.411268 2.434567 3.844164 0.000000 4.108367 4.911709 2.869493 2.463293 2.445672 1.406575 4.385358 1.414023 0.000000 1.416725 1.255721 2.542233 1.490215 3.818812 2.512663 3.038162 4.322283 3.813642 0.000000 1.493286 2.737610 4.998774 3.777910 6.210218 4.192963 5.389799 6.469913 5.596310 2.464915 0.000000 2.446633 3.515150 5.739851 4.538525 6.910416 4.853171 6.122518 7.119843 6.207238 3.322430 1.467970 0.000000 3.541982 4.457824 6.574413 5.426413 7.690080 5.667636 6.938966 7.860985 6.943583 4.319982 2.700013 1.232247 0.000000 5.829876 5.088961 2.167697 3.433081 1.096082 3.903057 2.696169 2.171467 3.435780 4.703926 7.147709 7.844405 8.603471 0.000000 2.283164 3.945534 3.456996 2.168778 3.899399 1.092571 4.768549 3.431147 2.176000 2.691431 3.676964 4.269183 5.068103 4.995480 0.000000 4.355471 2.574838 2.181994 2.929240 3.281154 4.270607 1.104154 4.517007 4.919198 3.006354 5.143550 6.058688 6.988696 3.488871 5.026945 0.000000 5.506421 3.911849 2.163158 3.497911 2.590078 4.640363 1.103570 4.001088 4.848046 4.120526 6.492068 7.207955 7.988993 2.287125 5.609013 1.795821 0.000000 4.422940 2.557911 2.179109 2.939682 3.266098 4.274469 1.103927 4.503345 4.913079 3.030471 5.190483 5.703182 6.386455 3.467259 5.034464 1.755902 1.796687 0.000000 6.059317 6.270472 3.461135 3.928303 2.175255 3.431030 4.702205 1.095895 2.182150 5.418177 7.541661 8.166353 8.869821 2.495851 4.343708 5.404882 4.656832 5.386835 0.000000 4.721551 5.852144 3.964479 3.454228 3.441376 2.173575 5.480250 2.184203 1.094991 4.685534 6.168289 6.705470 7.376414 4.343879 2.512026 5.996573 5.918978 5.989266 2.522074 0.000000 2.067370 3.643669 5.699417 4.415658 6.829197 4.607320 6.192001 6.953977 5.965616 3.251477 1.102482 2.130373 3.257454 7.802939 3.931561 5.859020 7.280910 6.120796 7.992927 6.409952 0.000000 2.123700 2.276897 4.982590 3.981443 6.309956 4.710523 5.064948 6.790505 6.104522 2.516485 1.105494 2.124913 3.254284 7.144198 4.404302 4.658460 6.155297 4.818609 7.882707 6.806397 1.811942 0.000000 4.552701 5.370990 7.386702 6.290600 8.451351 6.482091 7.733790 8.593681 7.685248 5.266896 3.774975 2.307192 1.074983 9.340456 5.885407 7.861437 8.747192 7.095721 9.564755 8.066360 4.291156 4.285123 0.000000 C11H10O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,7,12,8,9,5,6,11,3,4,10,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1C3C3C3C3CC3C3C3CC2C2HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s2s4;s1;s11;s12;s5;s6;s7;s7;s7;s8;s9;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5633811 0.4490062 0.3781832 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= 4851 NPrTT= 25056 LenC2= 4502 LenP2D= 15500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.46D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.569466625100 -574.516189696130 0.053276928970 -574.681165091704 -0.164975395573 -574.721316226903 -0.040151135200 -574.796056639383 -0.074740412480 -574.800924286656 -0.004867647272 -574.801477976453 -0.000553689797 -574.801713491265 -0.000235514812 -574.801740456484 -0.000026965219 -574.801742993196 -0.000002536712 -574.801844176479 -0.000101183283 -574.801844337031 -0.000000160552 -574.801844336864 0.000000000167 -574.801844388653 -0.000000051789 -574.801844397720 -0.000000009067 -574.801844398120 -0.000000000400 -574.801844398154 -0.000000000034 -574.801844398165 -0.000000000010 -574.801844398 18 5.718714087514e+02 -2.754393512535e+03 9.005215228293e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 3.05D+02 9.81D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.20D+02 2.22D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 5.50D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 3.04D-04 2.43D-03. 47 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 3.48D-08 2.69D-05. 8 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 3.56D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.31D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.373 2.183 123.749 2.384 0.171 76.632 283.185 9.662 260.370 5.331 2.627 138.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.500S 2017-12-16T15:38:55.000+01:00 -18.80820 -18.76338 -10.03266 -9.98268 -9.93282 -9.93026 -9.92448 -9.91959 -9.91605 -9.91573 -9.91378 -9.91242 -9.88769 -1.00763 -0.93192 -0.79130 -0.72589 -0.70769 -0.69461 -0.65184 -0.62455 -0.57906 -0.54622 -0.51686 -0.48790 -0.47861 -0.44323 -0.43685 -0.42842 -0.41361 -0.39898 -0.38872 -0.38409 -0.36997 -0.35878 -0.34015 -0.32246 -0.31931 -0.31680 -0.30388 -0.26711 -0.25457 -0.24509 -0.23746 -0.23032 -0.22756 -0.08845 -0.04300 -0.02847 -0.00094 0.00415 0.08132 0.09230 0.09860 0.10130 0.10486 0.11603 0.12934 0.13467 0.14788 0.14863 0.16078 0.16217 0.17803 0.18152 0.19532 0.20875 0.20943 0.22418 0.22960 0.23924 0.24914 0.25727 0.26509 0.27766 0.27874 0.28455 0.28768 0.31011 0.32877 0.33196 0.34798 0.35685 0.35974 0.36655 0.37122 0.38869 0.39494 0.40004 0.40595 0.41014 0.42134 0.43536 0.43736 0.44652 0.46448 0.48329 0.50929 0.51797 0.53867 0.54829 0.56016 0.60252 0.60724 0.62838 0.67080 0.70896 0.72068 0.73426 0.76642 0.80555 0.83124 0.84587 0.86359 0.89470 0.90072 0.92663 0.93811 0.94781 0.97107 0.99058 1.00314 1.04274 1.07443 1.09430 1.10866 1.13819 1.16526 1.18715 1.23785 1.25217 1.30719 1.32386 1.36247 1.46585 1.68364 1.74478 22.26714 22.34725 22.49350 22.56414 22.57346 22.58666 22.63686 22.66942 22.68910 22.74504 22.77290 41.50870 41.55728 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 O O C C C C C C C C C C C H H H H H H H H H H -0.290224 -0.253844 0.359651 0.081558 -0.403895 -0.318886 -0.779660 -0.215183 -0.236191 0.190813 -0.386061 0.246946 -0.472229 0.235471 0.277982 0.245193 0.210713 0.251755 0.231533 0.234006 0.247033 0.264532 0.278986 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 C C C C C C C C C C C -0.290224 -0.253844 0.359651 0.081558 -0.168424 -0.040904 -0.071999 0.016351 -0.002185 0.190813 0.125504 0.246946 -0.193243 0.00000 -3.37626283e-01 -4.83237886e-01 -6.91425083e-02 1.68372975e+02 2.18272595e+00 1.23749278e+02 2.38371129e+00 1.70958144e-01 7.66321361e+01 -9.3777 -4.7150 0.0004 0.0007 0.0008 0.9640 13.8918 38.9121 48.5544 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 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 13.4464 38.9104 48.5436 127.2088 167.2239 179.6905 209.8764 245.3291 289.7955 300.4785 329.2937 384.1233 427.5925 448.4365 490.9048 547.6181 562.4017 629.9574 649.6993 679.7023 680.5350 736.4521 739.5865 790.6834 797.2618 881.2070 884.8411 962.5660 972.6473 991.2676 996.4130 1002.5173 1012.6219 1044.1192 1050.9105 1133.4989 1178.1571 1207.6135 1226.7894 1240.2356 1284.9580 1338.7405 1374.6607 1405.2760 1425.8530 1442.3556 1455.6023 1468.4488 1477.2632 1575.6127 1607.8849 1626.1981 2148.1340 2992.1561 3014.6405 3076.8414 3085.9606 3092.3568 3125.9676 3141.7318 3159.5722 3184.7507 3425.2594 4.0030 7.0744 5.5342 4.0482 3.0057 1.1692 3.5531 4.2976 4.5879 4.0766 3.0123 5.3972 3.4178 3.8671 3.2768 5.8297 7.1743 1.2340 6.3157 1.5658 2.7383 1.8326 5.2932 1.9825 5.1735 5.8003 1.3645 4.2666 1.3863 2.1997 1.7996 1.3461 4.0259 1.5810 2.2004 1.6735 1.0667 3.1063 2.5860 1.1446 1.4481 1.2796 5.5608 1.2940 1.8822 1.1040 1.0456 1.2311 2.4573 6.7948 6.2695 9.2161 5.9995 1.0365 1.0580 1.0959 1.1036 1.1013 1.0864 1.0911 1.0971 1.0959 1.1603 0.0004 0.0063 0.0077 0.0386 0.0495 0.0222 0.0922 0.1524 0.2270 0.2169 0.1925 0.4692 0.3682 0.4582 0.4653 1.0300 1.3370 0.2885 1.5707 0.4262 0.7472 0.5856 1.7059 0.7302 1.9375 2.6537 0.6294 2.3291 0.7727 1.2735 1.0527 0.7971 2.4323 1.0155 1.4318 1.2668 0.8723 2.6690 2.2930 1.0373 1.4087 1.3512 6.1913 1.5056 2.2546 1.3531 1.3052 1.5641 3.1595 9.9386 9.5498 14.3596 16.3112 5.4673 5.6648 6.1126 6.1923 6.2050 6.2548 6.3453 6.4526 6.5490 8.0207 0.0051 1.1483 0.8990 0.6393 2.1322 0.9093 2.8379 0.5060 2.6310 3.4009 26.8461 1.1733 1.8210 0.4633 6.8980 0.7437 19.4908 73.2681 4.9279 36.8638 39.8185 51.3510 11.2059 26.3064 4.3715 25.8884 2.1465 33.9352 0.7363 80.5485 7.6723 0.3296 310.4790 11.0045 8.1749 35.2804 4.5249 44.4230 212.9730 9.6105 3.1631 27.6189 10.6880 17.9357 1.7060 33.2280 12.5292 35.5095 17.9912 32.6328 10.4485 191.0998 0.9573 18.0675 29.8934 9.8404 3.7320 28.3512 4.0720 19.8782 26.5332 7.0953 62.1926 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.10 -0.06 0.06 -0.09 -0.01 0.05 -0.01 0.06 0.01 -0.03 -0.02 0.03 0.03 0.06 -0.05 -0.02 -0.10 0.11 -0.02 0.15 -0.03 0.04 -0.02 -0.07 0.02 -0.10 0.02 -0.08 -0.03 -0.01 -0.12 -0.07 -0.05 0.11 0.02 -0.09 0.31 0.10 0.06 0.05 0.13 -0.08 -0.04 -0.16 0.09 0.02 0.16 0.13 0.01 0.22 0.15 -0.09 0.14 -0.04 0.08 -0.02 -0.11 0.03 -0.16 0.03 -0.30 0.05 0.01 -0.16 -0.28 -0.13 0.49 0.17 -0.04 0.01 -0.18 0.11 -0.09 0.46 0.00 0.00 -0.07 0.02 -0.02 0.07 -0.01 0.02 -0.14 0.02 -0.02 0.15 0.01 0.01 -0.18 -0.01 0.02 -0.05 0.01 -0.01 0.10 0.04 -0.04 0.15 -0.03 -0.01 -0.14 -0.06 0.05 -0.11 -0.08 0.09 -0.08 -0.03 0.04 -0.26 0.04 -0.04 0.25 0.22 -0.07 -0.12 -0.03 0.05 -0.43 -0.16 0.06 -0.05 -0.02 0.03 -0.09 0.01 -0.01 0.17 -0.02 -0.05 -0.11 0.00 -0.01 -0.19 -0.11 0.14 -0.05 0.00 -0.08 0.24 -0.03 -0.04 0.03 -0.04 0.00 -0.01 -0.04 -0.02 0.07 -0.07 0.04 -0.12 -0.07 -0.02 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