Gaussian 09 GINC-KIMIK2034 CBGUSER 000272059 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27000.inp" -scrdir="/scratch/" chk=000272059.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272059 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 16 16 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 9 18 28 18 5 6 8 7 13 9 10 9 14 11 12 15 19 18 20 21 15 22 16 23 17 24 25 17 26 27 1.203 1.3766 0.9957 1.2067 1.4816 1.4327 1.3873 1.4303 1.3831 1.5075 1.3771 1.5023 1.3799 1.501 1.4212 1.4138 1.0909 1.5021 1.1219 1.1169 1.386 1.0954 1.4115 1.093 1.4121 1.091 1.0903 1.3909 1.0908 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 18 5 5 6 4 4 7 4 4 9 5 5 9 4 4 11 1 1 6 6 6 15 8 8 8 18 18 20 8 8 15 5 5 16 7 7 17 10 10 12 13 13 17 14 14 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 8 8 7 13 13 9 10 10 9 14 14 11 12 12 6 7 7 15 19 19 18 20 21 20 21 21 15 22 22 16 23 23 17 24 24 12 25 25 17 26 26 16 27 27 3 11 11 112.9383 107.9273 132.4573 119.6154 108.6521 131.4365 119.9099 109.5439 121.996 128.46 109.3532 121.416 129.2297 122.8586 118.2252 118.9014 127.5157 127.9648 104.5194 118.0557 121.097 120.8471 111.9987 111.4646 109.5942 109.7177 108.7745 105.0264 121.4802 118.532 119.9793 118.6631 121.1301 120.2051 118.2857 120.9221 120.7922 120.6187 119.2782 120.1031 121.1584 118.9116 119.9299 120.5657 119.2583 120.1758 120.1027 109.2988 130.5773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 9 9 4 4 4 12 12 12 4 4 11 11 6 6 19 19 8 8 20 20 21 21 8 8 22 22 5 5 23 23 7 7 24 24 13 13 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 11 7 13 7 13 9 10 9 10 11 12 11 12 9 14 9 14 16 23 16 23 1 7 1 7 15 19 15 19 1 6 1 6 17 24 17 24 18 20 21 18 20 21 15 22 15 22 12 25 12 25 2 3 2 3 2 3 10 25 10 25 17 26 17 26 16 27 16 27 14 27 14 27 -1.4145 -179.9086 -0.5949 178.9382 179.3947 -1.0722 0.6529 -179.2852 -179.3383 0.7236 -2.4998 178.9166 177.4888 -1.0948 0.3027 179.9616 -179.2935 0.3654 -179.8094 -0.2792 -0.3197 179.2104 179.4988 -0.4611 -0.5683 179.4718 0.0897 179.9422 -179.8358 0.0167 -179.8723 0.0874 0.5035 -179.5368 -0.1201 179.9671 179.4644 -0.4484 125.2072 1.8504 -113.9779 -56.2184 -179.5751 64.5965 0.7086 -178.229 -177.9323 3.1301 -0.4952 179.4023 179.6519 -0.4506 -124.9396 56.7757 -0.6041 -178.8888 113.7718 -64.5128 0.1002 -179.7964 179.0226 -0.874 0.0452 179.9535 -179.4894 0.4189 -0.1586 179.9897 179.7544 -0.0973 0.1999 -179.9498 -179.7075 0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7525 LenP2D= 25381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00574 0.00928 0.01427 0.01528 0.01668 0.01706 0.01787 0.01883 0.01983 0.01996 0.02006 0.02066 0.02083 0.02087 0.02129 0.02136 0.02159 0.02197 0.02236 0.02778 0.04332 0.04440 0.05979 0.06444 0.10281 0.13355 0.14475 0.15656 0.15967 0.16000 0.16001 0.16015 0.16089 0.16112 0.20085 0.21995 0.22123 0.22665 0.23234 0.23805 0.24680 0.24904 0.24917 0.25012 0.25191 0.25962 0.28578 0.30874 0.31556 0.31952 0.32147 0.32442 0.33210 0.34251 0.34504 0.34700 0.34712 0.34752 0.34820 0.34970 0.35902 0.36643 0.39982 0.41058 0.41644 0.43073 0.43337 0.45794 0.46087 0.46982 0.47289 0.48179 0.48648 0.50091 0.53949 0.81213 0.99407 RFO step: Lambda=-7.12053111D-08. 1 2 3 0.00115401 0.00000223 0.00000000 0.00000175 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.38583 2.65889 1.88283 2.35509 2.83077 2.70300 2.67302 2.70318 2.66393 2.83966 2.64743 2.83618 2.64922 2.87840 2.69237 2.67772 2.06877 2.88507 2.08011 2.09108 2.66820 2.07186 2.68710 2.06587 2.68016 2.06936 2.06885 2.67278 2.07092 2.06948 1.90889 1.88425 2.31448 2.08434 1.88844 2.31580 2.07883 1.90874 2.13998 2.23442 1.90699 2.13504 2.24108 2.14865 2.05404 2.08044 2.22148 2.22565 1.83606 2.05942 2.09687 2.12689 1.97386 1.95489 1.90494 1.90463 1.85093 1.86880 2.13473 2.06757 2.08089 2.07220 2.13431 2.07638 2.06517 2.09520 2.12281 2.09344 2.10052 2.08919 2.12172 2.07726 2.08419 2.09316 2.09812 2.09187 2.13222 1.93587 2.21483 0.00131 -3.11721 -0.02413 3.10018 3.10046 -0.05841 0.02040 -3.13052 -3.10683 0.02544 -0.02245 3.12994 3.10058 -0.03022 0.01828 -3.13591 -3.10877 0.02022 3.13775 -0.03011 -0.02263 3.09269 3.13234 -0.00932 0.00072 -3.14094 -0.00242 3.14026 3.12800 -0.01250 3.13558 -0.00594 0.00758 -3.13394 -0.00296 -3.14145 3.12344 -0.01504 1.47627 -0.68476 -2.75113 -1.67628 2.44588 0.37951 0.01397 -3.12544 -3.11726 0.02652 -0.01450 3.13454 3.12599 -0.00816 -2.31891 0.84711 -0.13054 3.03547 1.87717 -1.24000 0.00882 -3.14018 -3.13498 -0.00078 0.00894 -3.13883 -3.10727 0.02815 -0.01122 3.13939 3.12721 -0.00536 0.00836 3.14097 -3.12703 0.00558 0.00001 -0.00008 0.00001 0.00009 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 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-0.00008 0.00013 0.00003 0.00015 0.00005 -0.00025 -0.00004 -0.00001 0.00020 -0.00004 0.00006 -0.00032 -0.00021 -0.00076 -0.00092 -0.00081 -0.00060 -0.00075 -0.00064 0.00018 0.00005 0.00003 -0.00011 -0.00008 -0.00015 0.00003 -0.00004 -0.00292 -0.00261 -0.00280 -0.00249 -0.00292 -0.00261 -0.00008 -0.00001 0.00005 0.00013 -0.00004 -0.00006 -0.00015 -0.00018 0.00008 0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00016 0.00003 0.00009 0.00004 0.00006 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00008 0.00002 0.00002 0.00001 0.00010 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00030 -0.00003 0.00002 0.00002 -0.00002 0.00009 -0.00008 0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00008 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00006 -0.00007 -0.00003 0.00002 -0.00004 -0.00006 0.00019 -0.00007 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 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-0.00013 -0.00012 -0.00015 -0.00014 2.38585 2.65866 1.88284 2.35519 2.83077 2.70303 2.67301 2.70318 2.66395 2.83961 2.64744 2.83621 2.64920 2.87840 2.69234 2.67773 2.06878 2.88518 2.08015 2.09106 2.66822 2.07185 2.68709 2.06590 2.68017 2.06937 2.06886 2.67280 2.07092 2.06949 1.90911 1.88426 2.31441 2.08441 1.88839 2.31590 2.07877 1.90874 2.13989 2.23451 1.90702 2.13510 2.24099 2.14854 2.05405 2.08055 2.22152 2.22562 1.83604 2.05945 2.09696 2.12677 1.97390 1.95493 1.90491 1.90464 1.85103 1.86863 2.13469 2.06761 2.08089 2.07223 2.13435 2.07633 2.06516 2.09520 2.12283 2.09346 2.10045 2.08925 2.12173 2.07723 2.08421 2.09314 2.09812 2.09189 2.13223 1.93597 2.21472 0.00140 -3.11684 -0.02463 3.09989 3.10044 -0.05822 0.02092 -3.13022 -3.10671 0.02534 -0.02235 3.12947 3.10120 -0.03017 0.01855 -3.13575 -3.10868 0.02021 3.13755 -0.02986 -0.02261 3.09317 3.13210 -0.00967 0.00071 -3.14106 -0.00236 3.14035 3.12779 -0.01267 3.13551 -0.00590 0.00762 -3.13379 -0.00304 -3.14145 3.12325 -0.01517 1.47481 -0.68630 -2.75246 -1.67716 2.44492 0.37876 0.01401 -3.12533 -3.11777 0.02607 -0.01446 3.13450 3.12599 -0.00823 -2.32215 0.84417 -0.13369 3.03263 1.87388 -1.24299 0.00873 -3.14019 -3.13513 -0.00086 0.00899 -3.13876 -3.10766 0.02778 -0.01108 3.13952 3.12728 -0.00530 0.00823 3.14085 -3.12718 0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.009626 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277718e-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 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 9 18 28 18 5 6 8 7 13 9 10 9 14 11 12 15 19 18 20 21 15 22 16 23 17 24 25 17 26 27 1.2625 1.407 0.9964 1.2463 1.498 1.4304 1.4145 1.4305 1.4097 1.5027 1.401 1.5008 1.4019 1.5232 1.4247 1.417 1.0947 1.5267 1.1007 1.1066 1.4119 1.0964 1.422 1.0932 1.4183 1.0951 1.0948 1.4144 1.0959 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 18 5 5 6 4 4 7 4 4 9 5 5 9 4 4 11 1 1 6 6 6 15 8 8 8 18 18 20 8 8 15 5 5 16 7 7 17 10 10 12 13 13 17 14 14 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 8 8 7 13 13 9 10 10 9 14 14 11 12 12 6 7 7 15 19 19 18 20 21 20 21 21 15 22 22 16 23 23 17 24 24 12 25 25 17 26 26 16 27 27 3 11 11 109.3715 107.9593 132.6101 119.4239 108.1994 132.6855 119.1083 109.363 122.6115 128.023 109.2625 122.3288 128.4041 123.1086 117.688 119.2006 127.2812 127.5206 105.1983 117.9961 120.1419 121.8619 113.0939 112.007 109.145 109.1275 106.0504 107.0742 122.3109 118.4628 119.2262 118.7284 122.287 118.9678 118.3256 120.0462 121.6279 119.9454 120.3512 119.702 121.5656 119.0183 119.4151 119.929 120.2136 119.8554 122.1674 110.9171 126.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 9 9 4 4 4 12 12 12 4 4 11 11 6 6 19 19 8 8 20 20 21 21 8 8 22 22 5 5 23 23 7 7 24 24 13 13 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 11 7 13 7 13 9 10 9 10 11 12 11 12 9 14 9 14 16 23 16 23 1 7 1 7 15 19 15 19 1 6 1 6 17 24 17 24 18 20 21 18 20 21 15 22 15 22 12 25 12 25 2 3 2 3 2 3 10 25 10 25 17 26 17 26 16 27 16 27 14 27 14 0.0748 -178.6031 -1.3828 177.6272 177.6433 -3.3467 1.1691 -179.3655 -178.008 1.4574 -1.2863 179.3324 177.65 -1.7312 1.0476 -179.6746 -178.1195 1.1583 179.78 -1.7254 -1.2965 177.1982 179.4697 -0.5343 0.0413 -179.9626 -0.1386 179.9238 179.2212 -0.7165 179.6557 -0.3404 0.4344 -179.5616 -0.1698 -179.9918 178.9601 -0.8618 84.5839 -39.2339 -157.6282 -96.0437 140.1385 21.7442 0.8004 -179.0743 -178.6058 1.5194 -0.8306 179.5961 179.1059 -0.4674 -132.8639 48.5356 -7.4796 173.9198 107.554 -71.0465 0.5052 -179.9188 -179.621 -0.0449 0.5122 -179.8418 -178.0333 1.6128 -0.643 179.8739 179.176 -0.3071 0.4792 179.9642 -179.1654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.660017 0.000000 7.663964 2.239933 0.000000 3.564340 4.290130 4.339681 0.000000 3.557949 4.587987 5.277883 1.481618 0.000000 2.434800 5.566235 5.301119 1.432691 2.356814 0.000000 2.434677 5.935952 6.526869 2.365706 1.430330 2.380119 0.000000 4.814077 3.470339 3.081833 1.387289 2.625788 2.437535 3.731878 0.000000 1.202967 6.503145 6.603079 2.402088 2.393117 1.507462 1.502322 3.711724 0.000000 3.099084 6.093595 5.306940 2.457630 3.674239 1.377135 3.731693 2.848239 2.598332 0.000000 6.100829 2.349074 2.463840 2.537196 3.206661 3.839989 4.571552 1.501041 4.932790 4.347854 0.000000 5.168316 4.261163 3.055616 2.410217 3.854978 2.767525 4.712463 1.421167 4.260320 2.432261 2.516910 0.000000 4.808616 4.216434 5.441588 2.611574 1.383069 3.716623 2.435482 3.333477 3.701050 4.989744 3.286075 4.724700 0.000000 3.117376 6.781235 7.669852 3.680492 2.451010 3.737683 1.379875 5.002098 2.604439 5.061819 5.644108 6.065959 2.839326 0.000000 4.489032 5.512954 4.294025 2.801389 4.256465 2.393045 4.717285 2.449093 3.843671 1.413770 3.803672 1.386032 5.392218 6.094314 0.000000 5.177936 5.346611 6.783909 3.842477 2.403759 4.703283 2.773339 4.719482 4.259016 6.055882 4.671215 6.087567 1.411516 2.434375 6.642076 0.000000 4.503867 6.514581 7.770784 4.254021 2.794673 4.716125 2.396819 5.397111 3.845691 6.089622 5.671930 6.648408 2.441024 1.412094 6.937374 1.390899 0.000000 7.092068 1.376585 1.206677 3.619592 4.326356 4.797212 5.659552 2.489717 5.958185 5.105439 1.502123 3.020986 4.320042 6.713982 4.338023 5.641045 6.693531 0.000000 2.947646 7.145399 6.295592 3.450742 4.507146 2.153738 4.266735 3.939175 2.888704 1.090946 5.438625 3.422256 5.870218 5.488658 2.184166 6.816455 6.663394 6.163387 0.000000 6.094138 2.348231 3.315989 2.667255 2.767442 4.094810 4.197178 2.178093 4.892124 4.898046 1.121855 3.462310 2.420676 5.065180 4.624782 3.727977 4.860231 2.156858 5.971169 0.000000 6.686284 3.046366 2.850995 3.220226 3.905304 4.424377 5.230590 2.150608 5.547840 4.808680 1.116920 2.845722 3.940480 6.286667 4.138874 5.271140 6.290612 2.140989 5.873560 1.776456 0.000000 6.258134 4.155113 2.469099 3.396230 4.773727 3.862796 5.744143 2.169519 5.354108 3.424898 2.693616 1.095410 5.471977 7.076342 2.153679 6.872154 7.559442 2.799023 4.327653 3.788219 2.800923 0.000000 5.715651 3.351223 4.769506 2.933864 2.161109 4.260727 3.437255 3.186229 4.553516 5.390791 2.657790 4.603019 1.092951 3.932169 5.516447 2.176969 3.427138 3.585156 6.370884 1.605523 3.269256 5.161664 0.000000 2.974535 7.816611 8.621176 4.517944 3.444670 4.279008 2.154418 5.886046 2.899592 5.493285 6.650544 6.828873 3.930316 1.090993 6.671867 3.424712 2.182109 7.713857 5.721381 6.127638 7.282081 7.879434 5.023149 0.000000 5.231438 6.259958 4.735123 3.891626 5.344505 3.380129 5.745856 3.435230 4.750926 2.166836 4.667295 2.150754 6.478399 7.114460 1.090302 7.732112 8.005553 5.019356 2.506416 5.580037 4.894779 2.480291 6.567596 7.629496 0.000000 6.263745 5.497923 7.186025 4.755038 3.387353 5.729485 3.864163 5.459917 5.348271 7.061356 5.142414 6.867476 2.161273 3.422082 7.548063 1.090837 2.153731 6.000277 7.862304 4.085259 5.676862 7.556303 2.488784 4.325366 8.635849 0.000000 5.249371 7.412440 8.789132 5.341446 3.883924 5.745418 3.382387 6.481969 4.753710 7.109929 6.700312 7.737601 3.426789 2.164277 8.005226 2.155055 1.089282 7.691101 7.621374 5.833426 7.296184 8.646236 4.323426 2.503019 9.066641 2.482698 0.000000 8.425136 0.995692 2.373378 5.138723 5.481968 6.336730 6.784381 4.279001 7.299503 6.763042 3.250111 4.881919 5.123797 7.616999 6.099450 6.191121 7.343774 1.988665 7.782665 3.343354 3.884698 4.639711 4.280798 8.631122 6.745926 6.289643 8.209658 0.000000 0.6271862 0.3468261 0.2311092 -9.93490 -9.93368 -9.93099 -9.92955 -9.92298 -9.92088 -9.92062 -9.91841 -9.91775 -9.91686 -9.91586 -9.91539 -9.91534 -1.04848 -0.98928 -0.96061 -0.82853 -0.79500 -0.75092 -0.73593 -0.70264 -0.67789 -0.66633 -0.61655 -0.59221 -0.57123 -0.54975 -0.53475 -0.50672 -0.47343 -0.46636 -0.46167 -0.44355 -0.43387 -0.42616 -0.41330 -0.40953 -0.39888 -0.39795 -0.39438 -0.37989 -0.37546 -0.35970 -0.35162 -0.34138 -0.33718 -0.33283 -0.33046 -0.31992 -0.30431 -0.29138 -0.27388 -0.25013 -0.24716 -0.23870 -0.21397 -0.21047 -0.11587 -0.07395 -0.05445 -0.03961 -0.01182 0.01008 0.03008 0.06600 0.09882 0.10222 0.10887 0.11066 0.11845 0.12532 0.12880 0.13490 0.14355 0.15153 0.16034 0.17495 0.17746 0.18563 0.18935 0.19545 0.20668 0.21863 0.23297 0.24476 0.24789 0.25876 0.26132 0.26681 0.26924 0.27918 0.28680 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AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.510533 0.000000 7.164487 2.323790 0.000000 3.613592 4.163893 3.922944 0.000000 3.612125 4.106216 4.534466 1.497978 0.000000 2.479995 5.539036 4.973352 1.430366 2.368803 0.000000 2.480850 5.476981 5.755018 2.372480 1.430462 2.386015 0.000000 4.884228 3.618616 3.059109 1.414503 2.667164 2.456560 3.765783 0.000000 1.262529 6.268594 6.029216 2.393588 2.390659 1.502682 1.500841 3.728487 0.000000 3.131957 6.321841 5.317172 2.483666 3.714081 1.400962 3.758354 2.880933 2.610413 0.000000 6.195665 2.417519 2.483720 2.583535 3.265363 3.879982 4.625908 1.523184 4.970773 4.402753 0.000000 5.219354 4.719247 3.559594 2.429724 3.891122 2.779514 4.737489 1.424743 4.267951 2.449257 2.543123 0.000000 4.876633 3.446639 4.568387 2.663549 1.409689 3.757975 2.448540 3.411879 3.719088 5.062504 3.379630 4.801722 0.000000 3.142165 6.195746 6.788335 3.716420 2.481211 3.760950 1.401905 5.067479 2.613797 5.100980 5.734421 6.118412 2.866417 0.000000 4.528084 5.960272 4.688022 2.837374 4.307261 2.415418 4.751158 2.484756 3.857337 1.416987 3.860781 1.411948 5.482969 6.147478 0.000000 5.231203 4.488460 5.813196 3.895859 2.436418 4.742453 2.789171 4.804101 4.275247 6.123382 4.778323 6.167995 1.421950 2.452270 6.730044 0.000000 4.539486 5.770632 6.808358 4.311586 2.840109 4.755444 2.421500 5.487600 3.862810 6.150245 5.789189 6.728388 2.475477 1.418277 7.018111 1.414373 0.000000 6.856771 1.407022 1.246260 3.382463 3.812176 4.657923 5.167310 2.544647 5.638644 5.217376 1.526715 3.438443 3.657293 6.149672 4.696067 4.941500 6.047914 0.000000 2.942799 7.382432 6.316050 3.469322 4.531875 2.168279 4.273592 3.975388 2.886080 1.094745 5.497311 3.453185 5.925856 5.498341 2.200918 6.860536 6.693611 6.283289 0.000000 6.290015 2.410252 3.329095 2.811945 3.054087 4.188309 4.444433 2.188214 5.044237 4.933802 1.100749 3.384907 2.850582 5.386367 4.597921 4.155892 5.258180 2.154955 6.005651 0.000000 6.992614 3.025471 2.845507 3.443276 4.289762 4.588452 5.607472 2.156407 5.811798 4.846571 1.106553 2.624275 4.430839 6.755189 4.021996 5.812008 6.834329 2.118842 5.919887 1.775208 0.000000 6.308732 4.824710 3.492983 3.419882 4.815457 3.875871 5.773201 2.172754 5.363143 3.437937 2.715292 1.096381 5.558154 7.135358 2.169639 6.964531 7.650071 3.496959 4.357331 3.655669 2.363876 0.000000 5.801179 2.465260 3.957005 3.014582 2.197434 4.328132 3.457871 3.301702 4.587163 5.496965 2.791836 4.722979 1.093213 3.958583 5.648856 2.173201 3.452062 2.910875 6.462245 2.166150 3.789767 5.295018 0.000000 2.957080 7.265898 7.737315 4.536338 3.467459 4.279166 2.168364 5.933959 2.891593 5.500455 6.730080 6.857380 3.961226 1.095059 6.693134 3.455101 2.199899 7.166938 5.693950 6.423521 7.729900 7.914064 5.053430 0.000000 5.279756 6.828747 5.349325 3.931899 5.400547 3.415466 5.788795 3.467096 4.779321 2.184983 4.716503 2.173476 6.572831 7.174759 1.094788 7.824667 8.091634 5.501105 2.548125 5.515621 4.687521 2.489729 6.703129 7.657414 0.000000 6.320419 4.535560 6.192418 4.818533 3.426162 5.776745 3.885019 5.557320 5.369752 7.139174 5.264513 6.963579 2.175943 3.441695 7.650425 1.095885 2.173458 5.274577 7.916203 4.540966 6.247973 7.668095 2.483163 4.359956 8.742511 0.000000 5.289658 6.618428 7.779592 5.405063 3.935085 5.792405 3.419795 6.578055 4.783148 7.176356 6.822829 7.823382 3.461566 2.184950 8.091164 2.177585 1.095122 7.020224 7.656068 6.238456 7.863159 8.742942 4.343708 2.543663 9.158006 2.497774 0.000000 8.103130 0.996351 2.403758 4.895561 4.796596 6.206688 6.093340 4.386718 6.893642 6.964162 3.287474 5.395763 4.101867 6.736278 6.597558 4.995196 6.254500 1.975453 7.997361 3.398839 3.829124 5.452666 3.186871 7.782093 7.425089 4.944748 7.034462 0.000000 0.5451600 0.4007135 0.2447341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7551 LenP2D= 25492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.955084199126 -802.049992487444 -0.094908288318 -802.129422191465 -0.079429704021 -801.644599706508 0.484822484958 -802.211392266821 -0.566792560313 -802.251797438315 -0.040405171495 -802.252721539846 -0.000924101530 -802.252759020789 -0.000037480943 -802.252765857598 -0.000006836810 -802.252736334457 0.000029523141 -802.252736248169 0.000000086289 -802.252736582012 -0.000000333844 -802.252736645803 -0.000000063790 -802.252736668423 -0.000000022620 -802.252736668914 -0.000000000491 -802.252736668967 -0.000000000053 -802.252736668988 -0.000000000021 -802.252736668963 0.000000000025 -802.252736669 18 7.993471513388e+02 -4.271529010820e+03 1.469994787501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88569811e-01 -1.30915821e+00 3.64101491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.064977811 0.056545397 -0.017457482 -0.009243464 -0.028714342 -0.007571441 0.047031037 0.050148059 -0.012140290 -0.014476105 0.006438418 -0.003607949 -0.002729976 0.015321081 -0.001968681 -0.005601722 -0.014530960 0.001317291 0.013390476 0.004576506 0.001138076 0.008622761 0.005087362 0.002482979 0.061896788 -0.051720429 0.016312010 0.002968158 0.014229233 -0.001793956 -0.009157735 -0.015584795 0.018092193 0.011317536 -0.007507716 0.003239626 0.005192427 -0.013991565 0.002561611 -0.012906122 -0.003552510 -0.001235701 -0.003413349 0.016286302 -0.003581723 0.009746445 -0.011102193 0.002842013 -0.015476462 -0.000031753 -0.002009513 -0.028451132 -0.037689244 0.011319166 -0.002352423 0.001775642 -0.000541896 0.015835319 0.015161381 -0.002803048 0.001382979 0.001210885 -0.005794953 -0.000401307 0.000207196 0.000372605 -0.005781502 -0.004600117 -0.000580533 -0.002323040 0.001841500 -0.000625319 0.002398907 0.002520017 0.000027115 -0.000315594 -0.003382244 0.000391033 -0.002796572 -0.003222713 0.000078498 0.000621483 0.004281603 0.001538269 0.064977811 0.017812998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.270955621739 -802.271077259454 -0.000121637715 -802.271075483223 0.000001776231 -802.271078125478 -0.000002642255 -802.271103444866 -0.000025319388 -802.271103196132 0.000000248734 -802.271103711581 -0.000000515449 -802.271103751171 -0.000000039589 -802.271103800308 -0.000000049137 -802.271103800988 -0.000000000680 -802.271103801128 -0.000000000140 -802.271103801132 -0.000000000004 -802.271103801141 -0.000000000009 -802.271103801 13 7.984190506810e+02 -4.266206554021e+03 1.467906413085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828505 -18.783113 -18.763490 -10.055931 -9.992786 -9.942146 -9.939281 -9.936841 -9.936068 -9.926246 -9.926068 -9.924414 -9.924006 -9.922700 -9.922657 -9.922537 -9.922148 -9.921450 -1.032639 -0.953705 -0.953695 -0.824364 -0.789289 -0.747654 -0.733289 -0.697106 -0.676932 -0.664704 -0.615045 -0.591080 -0.569670 -0.548094 -0.530542 -0.506155 -0.470275 -0.463559 -0.460944 -0.445962 -0.429986 -0.424205 -0.412178 -0.404363 -0.400254 -0.391534 -0.389729 -0.380796 -0.370129 -0.358738 -0.355885 -0.337201 -0.332821 -0.331731 -0.328307 -0.319803 -0.308940 -0.292014 -0.272723 -0.252107 -0.243810 -0.239864 -0.215015 -0.209807 -0.123495 -0.077271 -0.067048 -0.046196 -0.019095 0.005297 0.022414 0.082344 0.090392 0.095373 0.100092 0.105239 0.114910 0.119093 0.121679 0.128201 0.135384 0.140638 0.155802 0.158687 0.169750 0.176246 0.185381 0.188378 0.201784 0.207279 0.223364 0.230877 0.245783 0.246690 0.258438 0.261001 0.265979 0.271400 0.275508 0.284113 0.288979 0.302745 0.308770 0.323817 0.331645 0.334823 0.341508 0.345505 0.352663 0.358581 0.365939 0.366769 0.369873 0.374788 0.378333 0.387147 0.389124 0.404860 0.413237 0.422540 0.426348 0.435190 0.439221 0.446188 0.456549 0.470366 0.482938 0.485016 0.494729 0.517498 0.522440 0.532194 0.541190 0.552109 0.560064 0.579496 0.590056 0.593333 0.607989 0.614981 0.633062 0.662569 0.672733 0.681370 0.705951 0.717286 0.756865 0.770342 0.782216 0.793149 0.802121 0.813961 0.830335 0.835154 0.854161 0.861554 0.899517 0.922786 0.933164 0.942720 0.950607 0.969457 0.988671 0.999369 1.010776 1.040935 1.060576 1.098697 1.123221 1.134715 1.151044 1.167515 1.196203 1.211784 1.221460 1.229491 1.268141 1.304122 1.390924 1.439323 1.465653 1.576449 1.686784 1.703975 22.237591 22.405755 22.443666 22.511732 22.563849 22.579228 22.598921 22.617550 22.625222 22.674864 22.699139 22.700855 22.730971 22.788342 22.800237 41.433263 41.516861 41.548920 29.116227 29.116897 29.116868 15.957856 15.954223 15.954945 15.954611 15.952277 15.952463 15.955713 15.954661 15.953949 15.953851 15.955614 15.954036 15.955953 15.951334 15.951239 2.515633 2.756624 2.750882 1.514457 1.498204 1.530118 1.537386 1.649067 1.672920 1.683691 1.590339 1.714206 1.678455 1.511620 1.494728 1.516409 1.344875 1.321933 1.489968 1.351398 1.732133 1.839308 1.431302 1.483933 1.462011 1.390511 1.107742 1.506602 1.994021 1.762170 1.912082 1.482924 1.420581 1.234295 1.428787 1.542991 1.558566 2.364791 1.136924 2.245787 1.345394 1.442427 1.260634 2.337982 1.713438 1.561870 2.126748 1.527067 1.515340 1.775579 1.550565 1.347238 1.286755 1.942954 1.732354 1.482620 1.251219 1.352808 1.255510 1.326557 1.432628 1.253813 1.706483 1.524827 1.180947 1.296549 1.546430 1.699743 1.572479 1.097476 1.543862 1.599000 1.388625 1.323383 1.497088 1.526179 1.470720 1.661680 1.592820 1.678903 1.552639 1.425542 1.923914 2.050741 2.079502 1.608897 1.805932 1.949077 1.606155 1.733290 1.411520 1.715671 1.817533 1.837450 1.669081 2.146478 1.978743 2.037093 2.075024 1.819063 1.619906 2.042795 1.708769 2.136133 2.613186 2.328049 1.892890 1.939200 2.379585 1.799779 1.922931 1.854763 2.237924 2.423227 1.654225 2.237565 2.213023 2.548164 2.620194 3.190435 3.227126 2.302989 2.585244 2.489285 2.749117 2.713465 2.792413 2.714807 2.584820 2.487133 2.508418 2.469561 2.753786 2.480824 2.456732 2.645162 2.732112 2.722634 2.905499 2.799632 2.932733 2.762108 2.861696 3.037252 2.913011 2.795447 2.683892 2.750017 2.775693 2.758280 2.735856 2.905852 2.942969 2.876399 2.734506 3.060043 2.970398 2.801242 2.872804 2.937561 2.947966 4.808655 5.163006 5.169923 57.414407 57.399597 57.407192 57.410994 57.412823 57.406685 57.406969 57.406485 57.391629 57.401794 57.404402 57.387726 57.396490 57.386313 57.384845 105.854504 105.842332 105.842297 7.984190506810D+02 PT3923.300S 2018-03-15T02:56:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.112805 -0.416536 -0.200365 0.051624 0.292476 0.228070 0.198845 0.370414 -0.310284 -0.451314 -0.625770 -0.333595 -0.349819 -0.438143 -0.241656 -0.275772 -0.228090 0.202285 0.280820 0.234453 0.261303 0.266410 0.224162 0.280325 0.240013 0.235718 0.238952 0.378280 0.00000 -9.94215 -9.93928 -9.93684 -9.93607 -9.92625 -9.92607 -9.92441 -9.92401 -9.92270 -9.92266 -9.92254 -9.92215 -9.92145 -1.03264 -0.95370 -0.95369 -0.82436 -0.78929 -0.74765 -0.73329 -0.69711 -0.67693 -0.66470 -0.61504 -0.59108 -0.56967 -0.54809 -0.53054 -0.50616 -0.47028 -0.46356 -0.46094 -0.44596 -0.42999 -0.42421 -0.41218 -0.40436 -0.40025 -0.39153 -0.38973 -0.38080 -0.37013 -0.35874 -0.35588 -0.33720 -0.33282 -0.33173 -0.32831 -0.31980 -0.30894 -0.29201 -0.27272 -0.25211 -0.24381 -0.23986 -0.21501 -0.20981 -0.12350 -0.07727 -0.06705 -0.04620 -0.01909 0.00530 0.02241 0.08234 0.09039 0.09537 0.10009 0.10524 0.11491 0.11909 0.12168 0.12820 0.13538 0.14064 0.15580 0.15869 0.16975 0.17625 0.18538 0.18838 0.20178 0.20728 0.22336 0.23088 0.24578 0.24669 0.25844 0.26100 0.26598 0.27140 0.27551 0.28411 0.28898 0.30275 0.30877 0.32382 0.33165 0.33482 0.34151 0.34551 0.35266 0.35858 0.36594 0.36677 0.36987 0.37479 0.37833 0.38715 0.38912 0.40486 0.41324 0.42254 0.42635 0.43519 0.43922 0.44619 0.45655 0.47037 0.48294 0.48502 0.49473 0.51750 0.52244 0.53219 0.54119 0.55211 0.56006 0.57950 0.59006 0.59333 0.60799 0.61498 0.63306 0.66257 0.67273 0.68137 0.70595 0.71729 0.75687 0.77034 0.78222 0.79315 0.80212 0.81396 0.83033 0.83515 0.85416 0.86155 0.89952 0.92279 0.93316 0.94272 0.95061 0.96946 0.98867 0.99937 1.01078 1.04093 1.06058 1.09870 1.12322 1.13472 1.15104 1.16752 1.19620 1.21178 1.22146 1.22949 1.26814 1.30412 1.39092 1.43932 1.46565 1.57645 1.68678 1.70397 22.23759 22.40575 22.44367 22.51173 22.56385 22.57923 22.59892 22.61755 22.62522 22.67486 22.69914 22.70086 22.73097 22.78834 22.80024 41.43326 41.51686 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-0.00525 0.00364 -0.00188 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85911 0.97992 0.86132 1.16963 1.23414 0.95462 0.29172 0.33127 0.34040 1.13239 0.85936 0.95510 0.88998 1.24276 1.02389 1.17331 0.49800 0.25050 0.40110 1.13255 0.85913 0.98072 0.84326 1.02443 1.26284 1.08510 0.33660 0.42138 0.25950 1.17434 0.81365 0.74997 0.51100 0.92052 0.90410 0.77837 -0.10106 -0.07456 0.20653 1.17435 0.81369 0.75185 0.48057 0.90416 0.92539 0.77072 -0.16013 -0.11420 0.20207 1.17432 0.81373 0.75034 0.46695 0.89796 0.92870 0.79141 -0.11026 -0.16073 0.21379 1.17432 0.81373 0.74943 0.47608 0.92308 0.90446 0.79106 -0.20186 -0.05149 0.21629 1.17436 0.81390 0.75165 0.40310 0.90105 0.89716 0.78910 -0.21337 -0.10552 0.16999 1.17460 0.81363 0.78832 0.35578 0.88819 0.90476 0.68580 0.22948 0.31165 0.17600 1.17438 0.81398 0.75432 0.58724 0.92497 0.94507 0.74104 0.14011 0.14145 0.21234 1.17418 0.81413 0.72130 0.73894 0.91982 0.91502 0.87702 0.20362 0.16378 0.14474 1.17442 0.81400 0.75722 0.55688 0.93478 0.91159 0.75437 0.19825 0.03563 0.23948 1.17436 0.81396 0.75072 0.57419 0.94617 0.91485 0.75938 0.18676 0.01104 0.24303 1.17439 0.81397 0.75398 0.58806 0.94959 0.92109 0.73801 0.17018 0.10564 0.21360 1.17440 0.81413 0.75550 0.52669 0.91125 0.93475 0.76064 0.00733 0.12053 0.22880 1.17444 0.81408 0.75784 0.53379 0.90948 0.94113 0.74201 -0.01701 0.16288 0.23397 1.17441 0.81414 0.75522 0.53599 0.92459 0.92020 0.75818 0.07499 0.03601 0.23550 1.17472 0.81393 0.81126 0.24495 0.74560 0.79159 0.87244 0.16013 0.06814 0.11016 0.51199 0.20524 0.50881 0.22932 0.50584 0.23605 0.51523 0.25005 0.51456 0.20767 0.51219 0.20594 0.51482 0.24747 0.51537 0.25308 0.51496 0.24803 0.47131 0.14745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.154692 -0.426394 -0.205508 0.117140 0.251522 0.233794 0.204896 0.418580 -0.328184 -0.434895 -0.672539 -0.376607 -0.374467 -0.428506 -0.234028 -0.252603 -0.229226 0.207088 0.282772 0.261869 0.258110 0.234720 0.277768 0.281873 0.237710 0.231551 0.237014 0.381244 0.00000 9.65384972e-01 -1.22947194e+00 6.96893240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4538 -3.1250 1.7713 4.3502 -103.2677 -88.6557 -107.5941 8.8204 5.0197 3.9332 -3.4285 11.1834 -7.7550 8.8204 5.0197 3.9332 -8.1197 -12.4366 -4.8676 31.0328 -47.9778 23.1831 -5.3960 -1.8738 -15.1850 7.7033 -3026.2523 -2031.6037 -270.6651 86.6508 74.8465 19.4510 40.0853 3.5318 -3.2792 -817.7866 -597.0919 -451.5343 65.3133 -67.6739 -40.7474 0 -802.2711038 4.551E-9 3.196E-5 -2.5489986,8.3146159,-5.7656174,6.5577267,3.7320331,2.9242289 C01 [X(C15H10O3)] 0.965385 -1.2294719 0.6968932 @ -0.000009621 0.000009551 -0.000010026 0.000049082 0.000095240 -0.000031089 0.000057283 0.000052036 -0.000054059 0.000006423 0.000004322 0.000039768 0.000017280 -0.000002216 -0.000027849 -0.000016556 0.000003541 -0.000041900 0.000009856 -0.000012062 0.000001180 -0.000009496 0.000038981 0.000043394 0.000011854 0.000004100 0.000023535 -0.000002001 -0.000010965 0.000001258 0.000033829 -0.000009786 0.000018159 0.000013188 -0.000009437 -0.000004923 -0.000018754 -0.000008671 -0.000024134 -0.000006904 0.000016429 0.000006126 0.000008489 -0.000001297 0.000005035 0.000005219 0.000004700 0.000005925 -0.000010718 0.000000815 -0.000007454 -0.000118967 -0.000175402 0.000063620 0.000011294 0.000007502 0.000001048 0.000005653 0.000004643 -0.000001476 -0.000022060 0.000017003 0.000003240 -0.000007630 -0.000008002 -0.000003442 -0.000000071 -0.000012041 0.000003604 0.000000639 0.000007456 -0.000004862 -0.000001043 0.000003181 0.000004866 -0.000000212 0.000002799 -0.000001604 -0.000003989 0.000003567 -0.000010967 -0.000002066 -0.000025988 0.000003029 228.1586999999999 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272059 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27860.inp" -scrdir="/scratch/" chk=000272059-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272059 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 16 16 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000154 0.000037 0.042587 0.008096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.544091e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.6099787120 200 472 200 62 62 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.510533 0.000000 7.164487 2.323790 0.000000 3.613592 4.163893 3.922944 0.000000 3.612125 4.106216 4.534467 1.497979 0.000000 2.479996 5.539036 4.973352 1.430366 2.368804 0.000000 2.480850 5.476981 5.755019 2.372480 1.430463 2.386015 0.000000 4.884228 3.618616 3.059109 1.414503 2.667164 2.456560 3.765783 0.000000 1.262529 6.268594 6.029216 2.393588 2.390660 1.502681 1.500842 3.728487 0.000000 3.131957 6.321842 5.317173 2.483666 3.714081 1.400962 3.758355 2.880933 2.610412 0.000000 6.195664 2.417519 2.483720 2.583535 3.265362 3.879982 4.625907 1.523183 4.970773 4.402753 0.000000 5.219355 4.719247 3.559594 2.429724 3.891123 2.779514 4.737489 1.424743 4.267950 2.449258 2.543122 0.000000 4.876633 3.446639 4.568388 2.663549 1.409689 3.757975 2.448541 3.411879 3.719089 5.062504 3.379629 4.801722 0.000000 3.142165 6.195746 6.788336 3.716420 2.481211 3.760950 1.401904 5.067479 2.613798 5.100980 5.734420 6.118413 2.866418 0.000000 4.528084 5.960272 4.688022 2.837374 4.307261 2.415419 4.751159 2.484756 3.857337 1.416988 3.860780 1.411948 5.482969 6.147478 0.000000 5.231203 4.488459 5.813196 3.895858 2.436418 4.742453 2.789171 4.804101 4.275247 6.123382 4.778322 6.167995 1.421950 2.452270 6.730044 0.000000 4.539486 5.770631 6.808358 4.311586 2.840109 4.755443 2.421500 5.487599 3.862810 6.150245 5.789188 6.728388 2.475477 1.418277 7.018111 1.414373 0.000000 6.856772 1.407022 1.246260 3.382463 3.812176 4.657923 5.167311 2.544647 5.638644 5.217377 1.526715 3.438443 3.657293 6.149673 4.696067 4.941500 6.047914 0.000000 2.942800 7.382432 6.316049 3.469322 4.531875 2.168278 4.273592 3.975388 2.886079 1.094744 5.497311 3.453185 5.925856 5.498340 2.200917 6.860535 6.693611 6.283289 0.000000 6.290015 2.410252 3.329095 2.811945 3.054087 4.188309 4.444433 2.188213 5.044236 4.933802 1.100749 3.384906 2.850581 5.386367 4.597920 4.155891 5.258180 2.154955 6.005650 0.000000 6.992614 3.025471 2.845507 3.443276 4.289762 4.588452 5.607473 2.156407 5.811798 4.846571 1.106554 2.624275 4.430839 6.755190 4.021996 5.812008 6.834329 2.118842 5.919887 1.775208 0.000000 6.308732 4.824710 3.492982 3.419882 4.815457 3.875870 5.773201 2.172754 5.363142 3.437937 2.715292 1.096380 5.558154 7.135358 2.169638 6.964530 7.650070 3.496959 4.357330 3.655669 2.363877 0.000000 5.801179 2.465260 3.957005 3.014582 2.197434 4.328132 3.457871 3.301701 4.587163 5.496965 2.791835 4.722979 1.093213 3.958583 5.648856 2.173200 3.452062 2.910875 6.462244 2.166150 3.789767 5.295018 0.000000 2.957079 7.265897 7.737316 4.536337 3.467459 4.279165 2.168363 5.933958 2.891593 5.500454 6.730079 6.857380 3.961227 1.095059 6.693134 3.455101 2.199899 7.166938 5.693949 6.423521 7.729900 7.914063 5.053430 0.000000 5.279756 6.828748 5.349325 3.931899 5.400547 3.415466 5.788795 3.467097 4.779321 2.184984 4.716503 2.173476 6.572832 7.174759 1.094788 7.824667 8.091634 5.501105 2.548125 5.515620 4.687522 2.489729 6.703129 7.657414 0.000000 6.320418 4.535560 6.192418 4.818533 3.426162 5.776745 3.885018 5.557320 5.369752 7.139173 5.264513 6.963578 2.175943 3.441695 7.650424 1.095885 2.173458 5.274577 7.916202 4.540966 6.247973 7.668094 2.483163 4.359956 8.742511 0.000000 5.289658 6.618428 7.779593 5.405064 3.935085 5.792405 3.419795 6.578055 4.783148 7.176357 6.822829 7.823382 3.461567 2.184950 8.091164 2.177585 1.095122 7.020224 7.656068 6.238456 7.863160 8.742942 4.343708 2.543663 9.158007 2.497774 0.000000 8.103131 0.996351 2.403759 4.895561 4.796596 6.206688 6.093340 4.386718 6.893642 6.964163 3.287474 5.395763 4.101867 6.736278 6.597558 4.995195 6.254500 1.975453 7.997361 3.398839 3.829124 5.452667 3.186871 7.782093 7.425089 4.944749 7.034463 0.000000 C15H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:16,17,15,12,13,14,10,11,8,5,7,6,18,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:28O1OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s8;s8;s5;s7;s10s12;s13;s14s16;s2s3s11;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5451600 0.4007135 0.2447341 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= 8256 NPrTT= 43186 LenC2= 7551 LenP2D= 25492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.974983471530 -802.058202469580 -0.083218998051 -802.110941384053 -0.052738914472 -801.733779136937 0.377162247116 -802.245708955600 -0.511929818663 -802.268761565368 -0.023052609768 -802.270897107920 -0.002135542551 -802.271021242119 -0.000124134199 -802.271059950522 -0.000038708403 -802.271064766301 -0.000004815779 -802.271069668487 -0.000004902187 -802.271069633620 0.000000034868 -802.271069856844 -0.000000223224 -802.271069910516 -0.000000053672 -802.271069937043 -0.000000026527 -802.271069937737 -0.000000000694 -802.271069937820 -0.000000000083 -802.271069937863 -0.000000000043 -802.271069937842 0.000000000021 -802.271069938 19 7.984192813646e+02 -4.266206929508e+03 1.467906599494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 6.42D+02 1.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 1.74D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 9.06D-01 7.35D-02. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 5.34D-04 2.56D-03. 71 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 1.05D-07 3.20D-05. 16 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.76D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 4.47D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.972 -23.480 226.786 12.881 7.799 82.341 444.780 -34.041 491.456 43.607 40.589 146.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.400S 2018-03-15T03:04:56.000+01:00 -18.82851 -18.78311 -18.76349 -10.05593 -9.99278 -9.94214 -9.93928 -9.93684 -9.93607 -9.92624 -9.92606 -9.92441 -9.92400 -9.92270 -9.92265 -9.92253 -9.92214 -9.92145 -1.03264 -0.95370 -0.95369 -0.82436 -0.78928 -0.74765 -0.73329 -0.69711 -0.67693 -0.66470 -0.61504 -0.59108 -0.56967 -0.54809 -0.53054 -0.50615 -0.47027 -0.46355 -0.46094 -0.44596 -0.42999 -0.42421 -0.41218 -0.40436 -0.40025 -0.39153 -0.38973 -0.38080 -0.37013 -0.35874 -0.35588 -0.33720 -0.33282 -0.33173 -0.32830 -0.31980 -0.30894 -0.29201 -0.27272 -0.25211 -0.24381 -0.23986 -0.21501 -0.20980 -0.12349 -0.07727 -0.06705 -0.04620 -0.01909 0.00530 0.02241 0.08235 0.09041 0.09538 0.10010 0.10525 0.11491 0.11910 0.12168 0.12820 0.13539 0.14064 0.15580 0.15869 0.16976 0.17625 0.18539 0.18838 0.20180 0.20728 0.22337 0.23089 0.24579 0.24670 0.25844 0.26101 0.26598 0.27141 0.27553 0.28412 0.28899 0.30275 0.30877 0.32382 0.33166 0.33484 0.34150 0.34553 0.35267 0.35859 0.36594 0.36677 0.36989 0.37479 0.37833 0.38717 0.38914 0.40486 0.41323 0.42256 0.42636 0.43523 0.43925 0.44620 0.45656 0.47037 0.48294 0.48503 0.49473 0.51750 0.52244 0.53220 0.54120 0.55213 0.56007 0.57950 0.59006 0.59334 0.60799 0.61498 0.63307 0.66256 0.67274 0.68137 0.70595 0.71728 0.75687 0.77034 0.78222 0.79314 0.80213 0.81396 0.83033 0.83516 0.85416 0.86155 0.89952 0.92279 0.93316 0.94273 0.95061 0.96946 0.98867 0.99937 1.01078 1.04094 1.06056 1.09869 1.12323 1.13472 1.15105 1.16752 1.19621 1.21177 1.22146 1.22949 1.26814 1.30412 1.39092 1.43933 1.46565 1.57645 1.68679 1.70399 22.23760 22.40576 22.44367 22.51174 22.56385 22.57923 22.59893 22.61755 22.62523 22.67487 22.69914 22.70086 22.73098 22.78835 22.80024 41.43326 41.51686 41.54892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.154703 -0.426380 -0.205511 0.117128 0.251417 0.233852 0.204936 0.418683 -0.328158 -0.434954 -0.672569 -0.376586 -0.374391 -0.428565 -0.234022 -0.252617 -0.229222 0.207072 0.282783 0.261863 0.258108 0.234713 0.277740 0.281873 0.237702 0.231555 0.237009 0.381241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.154703 -0.045139 -0.205511 0.117128 0.251417 0.233852 0.204936 0.418683 -0.328158 -0.152171 -0.152597 -0.141872 -0.096651 -0.146692 0.003680 -0.021062 0.007787 0.207072 0.00000 -1.01834558e+00 -1.18326704e+00 -7.01498335e-01 2.08971529e+02 -2.34798705e+01 2.26785983e+02 1.28807827e+01 7.79942166e+00 8.23405420e+01 -6.1106 -4.7246 -0.0005 -0.0003 0.0002 3.2778 15.0838 52.3195 66.1029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0588 52.3053 66.0963 100.0831 124.6216 152.0921 188.8257 222.4777 266.4908 295.5154 317.2849 346.9872 412.7328 417.0089 443.4663 480.8531 513.2821 523.7655 550.2652 561.4794 563.8401 628.8803 647.6166 672.2549 681.9063 720.6779 753.9118 766.3409 785.4281 796.0726 841.7323 860.9891 877.7034 906.8946 917.1929 944.1779 972.0278 976.1501 992.4887 995.6341 1000.0026 1032.1948 1041.0988 1081.7888 1087.0085 1164.6578 1175.4232 1179.2818 1184.7258 1213.5694 1232.7618 1253.5050 1281.1880 1301.0779 1328.4242 1370.4130 1399.1285 1437.3543 1451.1000 1461.5533 1465.7703 1479.9217 1587.8032 1598.3103 1608.6744 1615.5714 1635.1755 1674.5582 3012.8983 3093.4462 3131.1275 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