Gaussian 09 GINC-KIMIK2020 CBGUSER 000186575 EM64L-G09RevD.01 13-Oct-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29104.inp" -scrdir="/scratch/" chk=000186575.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 000186575 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 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 3 30 4 31 4 5 21 6 22 7 23 24 8 11 8 25 26 9 10 27 12 13 12 28 14 15 17 16 29 16 18 32 19 33 20 34 20 35 36 1.4406 0.9819 1.4406 0.9774 1.5517 1.534 1.1143 1.5078 1.1171 1.5346 1.1137 1.1075 1.4269 1.3788 1.5024 1.1122 1.1079 1.3812 1.4213 1.0908 1.4145 1.4577 1.4212 1.0898 1.4467 1.4153 1.4212 1.3569 1.0896 1.4472 1.4211 1.0896 1.3808 1.091 1.3805 1.0891 1.4147 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 23 4 4 8 5 5 5 8 8 25 6 6 7 8 8 10 9 9 12 6 6 12 10 10 11 10 10 15 12 12 16 13 13 16 14 14 15 13 13 19 15 15 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 4 5 21 5 21 21 3 6 22 6 22 22 7 23 24 23 24 24 8 11 11 8 25 26 25 26 26 7 9 9 10 27 27 12 13 13 12 28 28 11 14 14 15 17 17 16 29 29 16 18 18 15 32 32 19 33 33 20 34 34 20 35 35 19 36 36 109.8977 110.6907 108.27 104.4148 108.2795 114.0681 109.3672 112.1236 102.8559 112.9806 108.0161 112.0019 110.3823 110.3253 114.0109 108.0376 109.2392 109.5857 109.6074 106.0464 116.5111 123.4304 120.0546 111.085 109.8694 109.4961 109.2321 111.5257 105.478 117.5191 119.9287 122.5513 120.8914 120.2453 118.8627 118.8746 121.8381 119.2865 120.4573 120.5708 118.9674 119.7752 119.8273 120.3975 119.3282 121.9916 118.6802 120.8997 117.8763 121.2239 119.7666 119.7085 120.5249 120.8903 121.2633 117.8464 120.8554 119.0391 120.1056 120.4547 119.0647 120.4807 120.2534 120.5122 119.2344 120.0479 120.6513 119.3008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 30 30 30 31 31 31 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 2 2 3 3 22 22 3 3 3 23 23 23 24 24 24 4 4 11 11 4 4 8 8 5 5 25 25 26 26 6 6 7 7 8 8 27 27 9 9 13 13 9 9 12 12 6 6 28 28 10 10 11 11 10 10 17 17 10 10 15 15 12 12 29 29 13 13 18 18 13 13 16 16 13 13 33 33 15 15 34 34 17 17 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 21 3 6 22 2 6 22 2 6 22 2 6 22 7 23 24 7 23 24 7 23 24 8 11 8 11 8 11 8 25 26 8 25 26 8 25 26 7 9 7 9 12 28 12 28 6 9 6 9 6 9 10 27 10 27 12 13 12 13 11 14 11 14 15 17 15 17 10 14 10 14 16 29 16 29 16 18 16 18 19 33 19 33 15 32 15 32 14 32 14 32 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -62.0213 176.0889 56.4577 -177.4914 61.566 -60.7553 81.7456 -156.6448 -33.2924 -162.4963 -40.8866 82.4657 -36.0399 85.5698 -151.0779 112.3913 -9.6817 -124.6142 -5.5982 -127.6712 117.3963 -130.603 107.324 -7.6085 161.9918 -18.7241 46.396 -134.3198 -76.9884 102.2957 48.2313 -72.7473 171.8506 169.4486 48.47 -66.9321 -74.5624 164.459 49.0569 -2.4247 177.9054 178.2656 -1.4043 -177.9263 2.8575 1.3336 -177.8827 -45.4862 134.1744 75.8667 -104.4728 -167.9378 11.7228 0.375 -179.931 -179.2777 0.4164 0.6975 -179.6283 -179.0007 0.6734 -0.767 179.2386 179.5504 -0.444 -179.395 0.6333 0.2779 -179.6938 -0.2485 179.746 178.9802 -1.0253 0.306 -179.5829 -179.6884 0.4227 0.0308 -179.9836 -179.9966 -0.011 179.9728 -0.0361 0.0009 179.992 0.0093 -179.9538 179.8945 -0.0686 -0.1765 179.7878 179.8379 -0.1977 0.0133 -179.9748 179.9988 0.0107 0.0071 179.9987 -179.9839 0.0077 -0.0053 -179.9954 179.9826 -0.0075 -0.0049 179.9853 -179.9966 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10244 LenP2D= 33535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00570 0.00967 0.01170 0.01211 0.01430 0.01539 0.01591 0.01611 0.01693 0.01736 0.01752 0.01799 0.01970 0.01982 0.02009 0.02016 0.02075 0.02076 0.02098 0.02105 0.02112 0.02149 0.02217 0.02245 0.02761 0.03352 0.04380 0.04818 0.05144 0.05328 0.05938 0.06320 0.06839 0.07505 0.08462 0.08688 0.09130 0.11442 0.13236 0.15034 0.15492 0.15882 0.16000 0.16000 0.16000 0.16001 0.16001 0.16066 0.16481 0.16996 0.19030 0.21346 0.21994 0.22099 0.22406 0.22718 0.23319 0.24043 0.24466 0.24678 0.24997 0.25359 0.26326 0.27666 0.29144 0.30306 0.31816 0.32035 0.32193 0.32340 0.32366 0.32819 0.32862 0.34656 0.34706 0.34821 0.34853 0.34858 0.34910 0.34947 0.34954 0.35910 0.36879 0.37152 0.38171 0.39404 0.39622 0.39987 0.40048 0.40596 0.41144 0.42205 0.42743 0.43773 0.47280 0.47328 0.47983 0.48573 0.51020 0.51579 0.51980 RFO step: Lambda=-4.36913524D-08. 1 2 0.00080291 0.00000086 0.00000316 0.00000306 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.77754 1.87697 2.78367 1.86984 2.92255 2.93047 2.09821 2.86705 2.10479 2.94681 2.08671 2.08594 2.71061 2.63611 2.87024 2.09780 2.08740 2.64554 2.70244 2.06940 2.72745 2.77067 2.70170 2.07139 2.73160 2.72863 2.70181 2.61009 2.07198 2.73245 2.70167 2.07195 2.64884 2.06804 2.64448 2.07245 2.69239 2.07031 2.06996 1.86345 1.91396 1.91362 1.88246 1.91665 1.95864 1.85678 1.93580 1.83909 2.00227 1.90542 1.92762 1.86919 1.91464 1.98431 1.86909 1.90934 1.91865 1.90231 1.87713 2.01651 2.17179 2.09471 1.93971 1.89705 1.91575 1.91435 1.93564 1.85924 2.03107 2.08591 2.16589 2.12706 2.06264 2.09345 2.05886 2.14517 2.07910 2.11046 2.09567 2.07679 2.08894 2.09144 2.10279 2.07970 2.14572 2.05777 2.11306 2.06584 2.10428 2.09099 2.08999 2.10221 2.11204 2.10550 2.06564 2.11984 2.09383 2.06951 2.11234 2.07112 2.09973 2.10066 2.09156 2.09097 2.08578 2.10242 2.09498 -0.94486 -3.08238 1.08933 -2.85687 1.30235 -0.85440 1.12961 -2.98190 -0.89779 -3.06203 -0.89036 1.19375 -0.94199 1.22969 -2.96939 2.16728 0.04451 -1.98494 0.05768 -2.06509 2.18864 -2.01644 2.14397 0.11452 2.98145 -0.13980 0.90649 -2.21476 -1.14991 2.01203 0.78174 -1.32663 2.92941 2.87670 0.76834 -1.25881 -1.35311 2.82171 0.79456 -0.03097 3.13635 3.09124 -0.02462 -3.13415 0.03260 0.02864 -3.08779 -0.81976 2.29479 1.27838 -1.89025 -2.95596 0.15859 0.00094 3.13322 -3.11282 0.01946 0.01811 -3.13411 -3.11402 0.01696 -0.01409 3.12233 3.13770 -0.00906 -3.12371 0.01881 0.00715 -3.13352 -0.00907 3.13772 3.10763 -0.02876 0.00512 -3.13448 3.14150 0.00190 -0.00130 3.14004 3.13941 -0.00243 -3.14025 0.00359 0.00226 -3.13709 0.00090 -3.14069 3.14046 -0.00113 -0.00279 3.13880 3.13905 -0.00254 0.00076 -3.14070 -3.14108 0.00064 -0.00038 -3.14107 3.13900 -0.00170 0.00116 -3.14138 -3.14056 0.00009 -0.00137 3.14117 3.13933 -0.00132 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00006 0.00004 -0.00006 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00005 0.00003 -0.00007 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00062 0.00067 0.00070 -0.00150 -0.00152 -0.00166 -0.00068 -0.00052 -0.00046 -0.00065 -0.00049 -0.00042 -0.00071 -0.00055 -0.00049 0.00062 0.00060 0.00073 0.00056 0.00054 0.00067 0.00059 0.00057 0.00070 0.00023 0.00011 0.00020 0.00008 0.00022 0.00011 -0.00036 -0.00041 -0.00035 -0.00037 -0.00043 -0.00036 -0.00047 -0.00053 -0.00046 0.00004 -0.00014 0.00015 -0.00003 0.00004 0.00016 -0.00008 0.00003 0.00006 0.00025 0.00013 0.00032 0.00008 0.00026 0.00011 0.00014 -0.00009 -0.00005 -0.00008 -0.00006 -0.00011 -0.00010 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00008 -0.00002 -0.00007 0.00011 0.00012 0.00000 0.00001 0.00009 0.00006 0.00009 0.00005 0.00005 -0.00001 0.00010 0.00003 -0.00001 -0.00005 -0.00005 -0.00009 -0.00006 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00001 0.00002 -0.00006 -0.00004 0.00004 -0.00002 0.00008 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00012 0.00000 0.00004 0.00004 -0.00026 -0.00003 -0.00001 0.00001 0.00004 0.00012 -0.00002 -0.00002 -0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00014 0.00003 0.00014 -0.00011 -0.00004 0.00002 -0.00010 0.00009 -0.00009 0.00005 0.00000 -0.00008 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00006 -0.00001 -0.00001 0.00005 -0.00015 0.00003 -0.00009 -0.00008 -0.00004 0.00016 0.00002 -0.00006 0.00016 -0.00015 0.00011 0.00006 -0.00012 0.00008 -0.00005 -0.00002 -0.00007 -0.00002 0.00008 -0.00009 0.00016 -0.00006 0.00020 0.00004 -0.00007 -0.00012 -0.00012 0.00007 0.00015 0.00004 -0.00018 0.00003 -0.00013 0.00010 -0.00003 0.00001 0.00001 0.00006 0.00013 -0.00019 -0.00004 -0.00007 0.00011 0.00005 -0.00006 0.00001 0.00005 0.00013 -0.00018 -0.00007 -0.00005 0.00012 0.00003 -0.00015 0.00012 0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00004 -0.00002 -0.00010 0.00011 0.00000 -0.00008 0.00008 0.00076 0.00085 0.00092 -0.00332 -0.00352 -0.00336 -0.00058 -0.00036 -0.00041 -0.00069 -0.00047 -0.00052 -0.00059 -0.00037 -0.00042 0.00081 0.00088 0.00082 0.00085 0.00093 0.00087 0.00067 0.00075 0.00069 0.00010 -0.00034 -0.00001 -0.00045 -0.00007 -0.00052 -0.00094 -0.00094 -0.00101 -0.00101 -0.00101 -0.00107 -0.00096 -0.00096 -0.00103 0.00003 -0.00036 0.00046 0.00007 0.00050 0.00058 0.00004 0.00012 0.00048 0.00090 0.00058 0.00100 0.00052 0.00093 -0.00004 0.00007 -0.00047 -0.00036 -0.00009 0.00003 -0.00019 -0.00008 0.00019 0.00034 0.00007 0.00023 -0.00057 -0.00064 -0.00045 -0.00053 -0.00016 -0.00032 -0.00024 -0.00040 0.00014 0.00006 0.00030 0.00022 0.00031 0.00017 0.00038 0.00024 -0.00013 -0.00027 -0.00020 -0.00034 -0.00029 -0.00027 -0.00020 -0.00018 0.00006 0.00004 0.00020 0.00018 -0.00011 -0.00006 -0.00025 -0.00020 0.00002 -0.00007 0.00016 0.00007 -0.00008 -0.00003 -0.00013 -0.00008 0.00012 0.00008 0.00022 0.00017 2.77766 1.87696 2.78372 1.86988 2.92229 2.93043 2.09820 2.86706 2.10483 2.94694 2.08669 2.08592 2.71054 2.63612 2.87027 2.09778 2.08739 2.64559 2.70231 2.06943 2.72759 2.77056 2.70166 2.07141 2.73151 2.72872 2.70172 2.61014 2.07198 2.73236 2.70162 2.07195 2.64888 2.06805 2.64450 2.07244 2.69233 2.07030 2.06995 1.86350 1.91382 1.91364 1.88238 1.91658 1.95860 1.85694 1.93582 1.83903 2.00243 1.90527 1.92773 1.86925 1.91452 1.98439 1.86903 1.90933 1.91858 1.90229 1.87722 2.01642 2.17195 2.09464 1.93990 1.89709 1.91568 1.91423 1.93553 1.85931 2.03122 2.08595 2.16571 2.12709 2.06251 2.09355 2.05884 2.14519 2.07912 2.11052 2.09580 2.07659 2.08890 2.09137 2.10290 2.07975 2.14565 2.05778 2.11311 2.06597 2.10410 2.09092 2.08994 2.10232 2.11207 2.10535 2.06576 2.11986 2.09386 2.06946 2.11237 2.07112 2.09969 2.10064 2.09146 2.09108 2.08578 2.10234 2.09507 -0.94410 -3.08153 1.09026 -2.86020 1.29883 -0.85776 1.12904 -2.98226 -0.89820 -3.06272 -0.89083 1.19323 -0.94258 1.22931 -2.96982 2.16809 0.04539 -1.98412 0.05854 -2.06416 2.18951 -2.01577 2.14472 0.11521 2.98155 -0.14014 0.90648 -2.21522 -1.14998 2.01151 0.78079 -1.32757 2.92840 2.87569 0.76733 -1.25988 -1.35407 2.82075 0.79354 -0.03094 3.13599 3.09170 -0.02456 -3.13365 0.03318 0.02868 -3.08767 -0.81928 2.29569 1.27897 -1.88925 -2.95545 0.15952 0.00090 3.13329 -3.11329 0.01910 0.01802 -3.13407 -3.11421 0.01688 -0.01391 3.12268 3.13778 -0.00883 -3.12428 0.01816 0.00670 -3.13405 -0.00924 3.13739 3.10739 -0.02916 0.00526 -3.13443 -3.14138 0.00212 -0.00099 3.14022 3.13980 -0.00218 -3.14038 0.00332 0.00206 -3.13743 0.00061 -3.14096 3.14026 -0.00132 -0.00273 3.13884 3.13925 -0.00236 0.00065 -3.14077 -3.14133 0.00044 -0.00036 -3.14115 3.13915 -0.00163 0.00108 -3.14141 -3.14069 0.00000 -0.00124 3.14125 3.13954 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004590 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577521e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 3 30 4 31 4 5 21 6 22 7 23 24 8 11 8 25 26 9 10 27 12 13 12 28 14 15 17 16 29 16 18 32 19 33 20 34 20 35 36 1.4698 0.9932 1.4731 0.9895 1.5465 1.5507 1.1103 1.5172 1.1138 1.5594 1.1042 1.1038 1.4344 1.395 1.5189 1.1101 1.1046 1.4 1.4301 1.0951 1.4433 1.4662 1.4297 1.0961 1.4455 1.4439 1.4297 1.3812 1.0964 1.4459 1.4297 1.0964 1.4017 1.0944 1.3994 1.0967 1.4248 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 23 4 4 8 5 5 5 8 8 25 6 6 7 8 8 10 9 9 12 6 6 12 10 10 11 10 10 15 12 12 16 13 13 16 14 14 15 13 13 19 15 15 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 4 5 21 5 21 21 3 6 22 6 22 22 7 23 24 23 24 24 8 11 11 8 25 26 25 26 26 7 9 9 10 27 27 12 13 13 12 28 28 11 14 14 15 17 17 16 29 29 16 18 18 15 32 32 19 33 33 20 34 34 20 35 35 19 36 36 106.7678 109.6621 109.6421 107.8571 109.8161 112.2219 106.3855 110.9133 105.3721 114.7217 109.1726 110.4443 107.0969 109.7007 113.6923 107.0907 109.3973 109.9306 108.9942 107.5517 115.5376 124.4343 120.0179 111.137 108.6928 109.7646 109.6842 110.9042 106.5267 116.372 119.5138 124.0964 121.8718 118.1803 119.9458 117.9641 122.9094 119.1238 120.9205 120.0731 118.991 119.6874 119.8309 120.4811 119.1579 122.9404 117.9016 121.0694 118.364 120.5665 119.8049 119.7474 120.4477 121.0112 120.6362 118.3526 121.4579 119.9675 118.5744 121.0279 118.6663 120.3058 120.3588 119.8375 119.8037 119.5062 120.46 120.0337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 30 30 30 31 31 31 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 2 2 3 3 22 22 3 3 3 23 23 23 24 24 24 4 4 11 11 4 4 8 8 5 5 25 25 26 26 6 6 7 7 8 8 27 27 9 9 13 13 9 9 12 12 6 6 28 28 10 10 11 11 10 10 17 17 10 10 15 15 12 12 29 29 13 13 18 18 13 13 16 16 13 13 33 33 15 15 34 34 17 17 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 21 3 6 22 2 6 22 2 6 22 2 6 22 7 23 24 7 23 24 7 23 24 8 11 8 11 8 11 8 25 26 8 25 26 8 25 26 7 9 7 9 12 28 12 28 6 9 6 9 6 9 10 27 10 27 12 13 12 13 11 14 11 14 15 17 15 17 10 14 10 14 16 29 16 29 16 18 16 18 19 33 19 33 15 32 15 32 14 32 14 32 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -54.1365 -176.6074 62.4143 -163.6866 74.6194 -48.9535 64.7221 -170.8501 -51.4398 -175.4415 -51.0137 68.3966 -53.972 70.4559 -170.1338 124.1761 2.5501 -113.729 3.305 -118.3211 125.3999 -115.5333 122.8407 6.5616 170.8246 -8.0099 51.9379 -126.8966 -65.8848 115.2807 44.7902 -76.0102 167.8428 164.8229 44.0225 -72.1245 -77.5275 161.6721 45.5251 -1.7746 179.6993 177.1152 -1.4108 -179.5734 1.8679 1.6412 -176.9176 -46.9689 131.482 73.2459 -108.3031 -169.3643 9.0867 0.0536 179.5203 -178.3516 1.1151 1.0374 -179.571 -178.4201 0.9715 -0.8075 178.8965 179.7772 -0.5189 -178.9754 1.0776 0.4094 -179.5375 -0.5199 179.7781 178.0542 -1.6478 0.2933 -179.5925 -180.0051 0.109 -0.0747 179.9113 179.875 -0.1391 -179.9231 0.2056 0.1293 -179.742 0.0516 -179.9482 179.9349 -0.0649 -0.1596 179.8402 179.8546 -0.1456 0.0436 -179.9491 -179.9705 0.0367 -0.0217 -179.9703 179.8513 -0.0973 0.0665 -179.9876 -179.9409 0.005 -0.0784 179.9756 179.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948298 0.000000 1.440584 2.340462 0.000000 2.425837 1.440556 1.551720 0.000000 2.351317 3.731697 1.534004 2.588922 0.000000 3.732632 2.458561 2.536569 1.507757 2.911198 0.000000 3.425964 4.188911 2.573674 2.794691 1.534561 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4.654987 5.822847 6.231722 2.477314 4.810083 3.142613 0.000000 9.530408 7.364064 8.193878 7.227431 8.470680 5.893512 7.724821 6.215420 5.401942 3.973419 4.651098 3.460229 3.482022 2.157150 2.190596 1.096431 4.650758 2.704395 4.897903 4.100142 7.939244 7.817290 9.537610 8.469346 8.218178 8.084923 6.055635 4.790514 2.497509 9.525434 7.194594 0.000000 8.192295 7.642367 6.843180 6.497993 6.025910 5.130125 4.802896 4.047161 2.703784 2.787977 5.189307 4.217826 2.192000 4.973789 3.461241 4.685065 1.094358 3.916476 2.151697 3.434425 7.010321 6.758749 6.818904 5.887665 5.368086 4.352901 2.023601 6.230879 6.054944 8.764575 7.868989 5.622703 0.000000 11.011972 9.225883 9.592028 8.780678 9.501217 7.302202 8.548089 7.160794 5.982892 4.687125 6.322126 4.917056 3.471444 4.080506 2.179662 2.703476 3.919078 1.096691 3.439260 2.170234 9.404831 9.290804 10.533168 9.379650 9.087155 8.603557 6.230234 6.769418 4.783397 11.187378 9.145697 2.447482 5.013163 0.000000 10.625137 9.879191 9.244173 8.844607 8.462952 7.404570 7.272564 6.457530 5.071711 4.708371 7.187719 5.955399 3.458393 6.208812 3.933639 5.379574 2.166366 3.430783 1.095560 2.186732 9.314311 9.135309 9.260432 8.235261 7.812348 6.775911 4.492789 8.123520 7.286142 11.162783 10.035690 5.975527 2.470251 4.343952 0.000000 11.854470 10.557417 10.417405 9.804268 9.951463 8.288658 8.846389 7.711915 6.341097 5.429083 7.649925 6.238307 3.963292 5.892905 3.456964 4.664901 3.441833 2.170781 2.189061 1.095375 10.338201 10.210327 10.883475 9.740459 9.397298 8.589315 6.144582 8.358574 6.815855 12.221623 10.586941 4.796928 4.331609 2.508091 2.517525 0.000000 0.9173961 0.1759288 0.1504133 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10210 LenP2D= 33361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.559597650472 -844.655713864611 -0.096116214139 -844.846594214321 -0.190880349710 -844.859341921245 -0.012747706924 -844.864216577708 -0.004874656463 -844.864750608795 -0.000534031087 -844.864781182620 -0.000030573824 -844.864786231035 -0.000005048415 -844.864781691622 0.000004539413 -844.864782145837 -0.000000454215 -844.864782047826 0.000000098011 -844.864782269128 -0.000000221302 -844.864782274286 -0.000000005158 -844.864782274755 -0.000000000469 -844.864782274831 -0.000000000075 -844.864782274808 0.000000000023 -844.864782275 16 8.414261251808e+02 -4.855816696274e+03 1.725488925111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17680626e-01 -2.92688804e-01 2.93221852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 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 1 1 1 1 1 1 -0.022971689 0.006848360 0.007913402 -0.011923236 -0.015461008 -0.008336709 0.001013707 0.004644139 0.004446714 0.002698782 0.004602266 -0.007740328 -0.003548069 0.010452400 -0.009310628 -0.006131991 0.008741225 0.002080149 0.000334597 0.008795894 0.006935772 -0.005169494 0.003788578 0.001783502 0.010457524 -0.000974203 -0.001328440 0.007435593 0.012059448 -0.000008553 0.005119776 -0.004915319 -0.000453386 -0.000519393 -0.016930208 -0.000626536 -0.010123852 0.008013781 0.001072843 -0.019976779 -0.001180168 0.001673236 0.005593967 -0.014694876 -0.000979507 0.019657261 0.005392317 -0.001497273 -0.011957446 0.001180881 0.000955193 -0.001547189 -0.009673037 -0.000235677 0.009585376 0.007654658 -0.000519369 0.010378388 0.007814200 -0.000598989 0.008645729 -0.001469127 0.003914606 0.000049344 0.007976731 -0.003853102 0.002807863 -0.005875531 -0.000999686 0.002279883 -0.000510674 0.001565688 -0.002115311 -0.000905677 -0.001361517 0.000960492 -0.002173290 0.000193637 -0.003226343 0.002641048 0.000075777 0.000200305 -0.004715786 -0.000907910 -0.001161752 -0.004516214 -0.000052876 -0.002552080 -0.007989722 0.000453403 0.002839390 -0.008396221 0.006713952 0.002731087 -0.003755623 -0.000352355 0.001560681 0.002845595 0.000059042 0.002836271 -0.004074155 -0.000386493 0.001072447 0.004533422 0.000094347 0.004666159 0.000225895 -0.000381929 0.022971689 0.006636220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.875674673691 -844.875700162911 -0.000025489220 -844.875795562115 -0.000095399204 -844.875794158331 0.000001403784 -844.875796483663 -0.000002325332 -844.875796435437 0.000000048227 -844.875796509102 -0.000000073665 -844.875796511358 -0.000000002256 -844.875796511394 -0.000000000036 -844.875796511401 -0.000000000007 -844.875796511424 -0.000000000023 -844.875796511 11 8.406088264560e+02 -4.826339508315e+03 1.711209620233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.777816 -18.750785 -9.961570 -9.950734 -9.920388 -9.920208 -9.918172 -9.917805 -9.917100 -9.914754 -9.908770 -9.908144 -9.907673 -9.907612 -9.907478 -9.907330 -9.907122 -9.906616 -9.906579 -9.898087 -0.948350 -0.916275 -0.806030 -0.782641 -0.750713 -0.721934 -0.706578 -0.686086 -0.674759 -0.653711 -0.639438 -0.596628 -0.569158 -0.554327 -0.550179 -0.531734 -0.508632 -0.485228 -0.475003 -0.466773 -0.458274 -0.443370 -0.422182 -0.419361 -0.408478 -0.390272 -0.388019 -0.384731 -0.381332 -0.375874 -0.369898 -0.356828 -0.355791 -0.338978 -0.333075 -0.324136 -0.316356 -0.308857 -0.306085 -0.297020 -0.292551 -0.284534 -0.278649 -0.272057 -0.254465 -0.240692 -0.234767 -0.214544 -0.202289 -0.193137 -0.070443 -0.065247 -0.031379 -0.007856 0.022247 0.030106 0.066470 0.078863 0.082471 0.087745 0.106190 0.108807 0.110363 0.123559 0.126779 0.130457 0.131406 0.134038 0.137692 0.148684 0.149066 0.149810 0.165770 0.168469 0.183411 0.191856 0.200650 0.202002 0.207890 0.211411 0.218990 0.224594 0.231225 0.241297 0.247203 0.248686 0.257828 0.265683 0.271415 0.285304 0.288094 0.297530 0.301663 0.305190 0.309368 0.314041 0.327588 0.332517 0.337584 0.339019 0.342793 0.352166 0.357246 0.360475 0.361466 0.371393 0.375413 0.376724 0.385424 0.386782 0.393786 0.398767 0.402303 0.406488 0.415285 0.416846 0.419663 0.431429 0.439423 0.443474 0.447405 0.466456 0.478261 0.486190 0.492892 0.497902 0.503663 0.509643 0.526893 0.545372 0.548448 0.556434 0.567761 0.574166 0.585479 0.596740 0.618060 0.622288 0.623554 0.638722 0.648433 0.663541 0.671491 0.688514 0.707360 0.720331 0.732341 0.766715 0.784388 0.798426 0.818140 0.837155 0.846321 0.872163 0.880487 0.888081 0.921760 0.938133 0.948545 0.952993 0.958411 0.962590 0.974757 0.986039 1.001924 1.013125 1.029228 1.044244 1.058350 1.060464 1.080793 1.089706 1.119950 1.144814 1.155404 1.164857 1.189565 1.199178 1.220827 1.234377 1.245482 1.278719 1.287430 1.313148 1.347665 1.390688 1.422476 1.445778 1.505233 1.541039 1.694917 1.774026 22.263347 22.445799 22.485178 22.535985 22.573037 22.585578 22.611399 22.629484 22.633436 22.656333 22.687232 22.697651 22.718115 22.761560 22.767642 22.779975 22.794532 22.827432 41.497028 41.550430 29.118216 29.118336 15.957705 15.959710 15.953975 15.952642 15.953169 15.953598 15.953586 15.952022 15.955250 15.955365 15.952773 15.953454 15.954240 15.954604 15.954183 15.956541 15.953026 15.957248 2.464107 2.593650 1.476987 1.493326 1.499297 1.539613 1.570208 1.647438 1.620226 1.669551 1.660230 1.516044 1.495337 1.534643 1.485563 1.456808 1.504467 1.443789 1.218054 1.297200 1.391493 1.394652 1.335884 1.465775 1.256612 1.342307 1.247133 1.286898 1.226333 1.418047 1.388392 0.993338 1.334310 1.502990 1.435112 1.454995 1.150315 1.498072 1.451749 1.635595 1.659589 1.543584 1.168875 1.808327 1.227521 2.148940 1.229485 2.103859 1.360961 1.237089 1.427360 1.401814 1.414753 1.481417 1.533557 1.583185 1.583195 1.369366 1.579267 1.244440 1.360942 1.263546 1.323544 1.235143 1.165029 1.405136 1.450052 1.300906 1.451161 1.672948 1.356646 1.684405 1.451649 1.433194 1.354584 1.420031 1.504734 1.322580 1.516820 1.358062 1.182023 1.440793 1.232262 1.231822 1.356735 1.400728 1.405387 1.333718 1.322006 1.476575 1.540178 1.468262 1.628767 1.516996 1.557956 1.692577 1.890451 1.712527 1.783994 1.543516 1.519523 1.664133 1.961115 1.625172 1.945424 2.146588 1.836132 1.638696 1.552547 1.685289 1.828383 1.860438 1.772187 1.987833 2.051397 2.273749 1.998802 2.106694 2.191564 2.163717 1.763460 1.914238 2.030937 2.255971 2.003964 2.056051 2.143880 1.686452 1.835843 1.958789 2.041520 1.983717 1.973725 2.482276 1.940847 2.569523 1.954956 2.551405 2.727758 2.359783 2.313715 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85944 0.94696 0.91665 1.01034 1.09126 1.33295 0.31155 0.32606 0.53118 1.13234 0.85946 0.94255 0.92270 1.28885 0.99201 1.15812 0.51490 0.25944 0.39192 1.17447 0.81406 0.74411 0.54052 0.71259 0.90855 0.91467 0.01074 0.11592 0.13214 1.17441 0.81391 0.73435 0.63586 0.89665 0.72948 0.93512 0.16497 0.02187 0.18665 1.17428 0.81423 0.72460 0.62579 0.90179 0.86120 0.90281 0.14265 0.11327 0.17456 1.17434 0.81374 0.74908 0.43764 0.90058 0.92619 0.77926 -0.10914 -0.17031 0.19103 1.17424 0.81417 0.71854 0.68641 0.87787 0.90179 0.90085 0.16102 0.20520 0.18989 1.17437 0.81379 0.75167 0.41832 0.92408 0.90004 0.76451 -0.14809 -0.20224 0.19691 1.17432 0.81387 0.74414 0.59834 0.92140 0.93477 0.77364 0.19313 0.23510 0.26018 1.17433 0.81372 0.74920 0.48028 0.91260 0.91615 0.77753 -0.09019 -0.17681 0.21286 1.17433 0.81387 0.74381 0.60233 0.91499 0.94429 0.76839 0.21469 0.25922 0.26464 1.17434 0.81379 0.75288 0.45189 0.92177 0.91365 0.77475 -0.11674 -0.34908 0.20353 1.17434 0.81374 0.74984 0.48400 0.90909 0.91862 0.77649 -0.11263 -0.11937 0.21470 1.17436 0.81396 0.74960 0.56812 0.92921 0.92748 0.76138 0.15682 0.16654 0.25135 1.17435 0.81382 0.75489 0.44988 0.92094 0.91487 0.77096 -0.18005 -0.24563 0.20132 1.17437 0.81397 0.74961 0.56994 0.93802 0.91633 0.76245 0.19838 0.10428 0.25239 1.17436 0.81399 0.75071 0.54740 0.92962 0.92562 0.76340 0.07832 0.13505 0.24733 1.17438 0.81399 0.75209 0.55952 0.91582 0.93779 0.75958 0.09237 0.17596 0.25180 1.17441 0.81409 0.75298 0.53757 0.91699 0.93249 0.75570 0.01195 0.12149 0.24465 1.17441 0.81414 0.75373 0.53771 0.93641 0.91455 0.75627 0.14508 -0.02698 0.24384 0.51535 0.24804 0.51034 0.27562 0.50885 0.24436 0.51546 0.25833 0.51044 0.26864 0.51450 0.25056 0.51884 0.24956 0.51481 0.22956 0.51648 0.24233 0.48237 0.16469 0.48672 0.16192 0.51581 0.24932 0.51961 0.25679 0.51630 0.24426 0.51622 0.25659 0.51608 0.25493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C 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 H H H H H H -0.458763 -0.462297 -0.067780 -0.293269 -0.435185 0.307580 -0.629986 0.406626 -0.648897 0.230304 -0.700563 0.459218 0.191173 -0.498828 0.424657 -0.479727 -0.365797 -0.433295 -0.262321 -0.249148 0.236607 0.214041 0.246790 0.226209 0.220920 0.234945 0.231602 0.255636 0.241185 0.352937 0.351359 0.234865 0.223597 0.239431 0.227185 0.228987 0.00000 5.94051924e-01 -1.97133178e-01 4.89163623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5099 -0.5011 1.2433 2.0191 -120.6335 -101.8537 -119.8368 5.0938 -7.0211 -2.7731 -6.5255 12.2543 -5.7288 5.0938 -7.0211 -2.7731 203.1659 -7.2841 6.6444 21.2519 -38.1764 14.1652 -14.2509 -3.4737 10.5316 14.8656 -7613.4802 -1377.6929 -228.8824 274.1574 -51.5752 19.6156 -12.5173 100.1528 3.7312 -1359.7782 -1310.9893 -303.9053 -26.9621 -15.2536 8.9292 0 -844.8757965 3.579E-9 1.933E-5 -4.8515258,9.1107662,-4.2592404,3.7871136,-5.2200099,-2.061748 C01 [X(C18H16O2)] 0.5940519 -0.1971332 0.4891636 @ -0.000028707 -0.000011756 -0.000021731 -0.000058432 0.000015907 0.000020225 0.000052232 -0.000055684 0.000019370 0.000009372 0.000036806 -0.000035232 -0.000016972 -0.000003981 -0.000021536 0.000005696 -0.000013912 0.000004424 0.000020033 0.000012553 0.000017454 -0.000023937 -0.000015132 -0.000003964 0.000029655 -0.000016410 -0.000000064 0.000017284 0.000051169 -0.000000276 0.000011968 0.000026913 0.000011834 -0.000011075 -0.000059677 0.000003524 -0.000028246 0.000024118 0.000004975 -0.000029379 0.000027014 0.000015979 0.000033655 -0.000041550 0.000001146 0.000023648 0.000027596 0.000004300 -0.000022168 -0.000021017 -0.000004408 -0.000017468 0.000004221 0.000005717 0.000028419 -0.000006826 -0.000005379 -0.000008786 0.000025813 -0.000001109 -0.000008356 0.000007186 -0.000005193 -0.000013572 0.000005953 0.000002641 0.000001320 -0.000008419 -0.000004603 0.000000483 -0.000005344 -0.000002771 0.000001843 0.000003669 -0.000010319 -0.000000225 -0.000004307 -0.000018299 -0.000005028 0.000007775 -0.000005621 0.000006695 -0.000003019 0.000001644 0.000014825 -0.000004351 0.000006434 -0.000001129 -0.000003933 0.000017671 0.000037723 -0.000004690 0.000000254 -0.000008143 -0.000006262 0.000015983 -0.000002055 0.000007068 -0.000011563 0.000002438 0.000004461 0.000006587 -0.000012398 0.000003973 -0.000009192 -0.000001212 -0.000005927 0.000001096 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000186575 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29722.inp" -scrdir="/scratch/" chk=000186575-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 000186575 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 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000025 0.024632 0.005738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.723055e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.6452715812 232 544 232 70 70 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857402 0.000000 1.469812 2.401978 0.000000 2.465835 1.473055 1.546544 0.000000 2.441924 3.809392 1.550738 2.571114 0.000000 3.798783 2.518141 2.516505 1.517179 2.933486 0.000000 3.625919 4.224065 2.603818 2.763468 1.559387 2.509971 0.000000 4.253430 3.802107 2.936347 2.497134 2.539057 1.434394 1.518868 0.000000 5.625195 4.961050 4.260070 3.796283 3.729220 2.448646 2.578924 1.399957 0.000000 6.494671 5.226821 5.086503 4.375794 4.881612 2.861893 3.892279 2.473706 1.430073 0.000000 4.929710 2.933161 3.677828 2.577065 4.246821 1.394967 3.804300 2.450599 2.822097 2.484157 0.000000 6.184758 4.361267 4.833254 3.881335 5.078574 2.457541 4.363450 2.847451 2.462509 1.443303 1.429680 0.000000 7.929139 6.656546 6.506696 5.841932 6.180937 4.327613 5.123092 3.827750 2.544238 1.466176 3.817414 2.508512 0.000000 7.391921 5.245317 6.082840 5.073050 6.463720 3.776015 5.808352 4.292910 3.789539 2.499644 2.496006 1.445502 2.876089 0.000000 8.875185 7.232091 7.456327 6.664435 7.343889 5.165853 6.385868 4.982566 3.839469 2.509489 4.301785 2.872151 1.443929 2.460969 0.000000 8.609772 6.596961 7.246090 6.312912 7.437503 4.918312 6.648065 5.145165 4.305541 2.877099 3.761333 2.461282 2.500245 1.381200 1.445949 0.000000 8.620517 7.721356 7.219376 6.728494 6.601039 5.263494 5.432910 4.420382 3.020678 2.544316 5.027014 3.838532 1.429733 4.304251 2.461948 3.789438 0.000000 10.254809 8.661340 8.823879 8.075261 8.613860 6.568631 7.606439 6.274432 5.028198 3.818646 5.731346 4.301760 2.485439 3.760920 1.429661 2.495962 2.822434 0.000000 10.013856 9.048376 8.603870 8.105572 7.973865 6.624222 6.812287 5.821554 4.422034 3.826093 6.270481 4.977647 2.469951 5.137154 2.838079 4.284016 1.401708 2.439711 0.000000 10.767486 9.473028 9.332759 8.708961 8.894408 7.193482 7.795861 6.630248 5.268847 4.333709 6.573734 5.171049 2.867950 4.923122 2.462671 3.781184 2.452224 1.399398 1.424751 0.000000 2.121237 2.536912 1.110325 2.143232 2.206090 2.802362 3.318941 3.353179 4.500929 5.136341 3.663714 4.767581 6.503807 5.890132 7.340129 7.047929 7.290012 8.694132 8.630453 9.267856 0.000000 2.611529 2.118519 2.155272 1.113809 2.850044 2.163728 2.779461 2.823282 4.135254 4.842301 3.262506 4.476967 6.279572 5.690834 7.167868 6.889034 7.070240 8.553966 8.450620 9.121344 3.047374 0.000000 2.351818 4.419589 2.151889 3.263411 1.104240 3.888541 2.196586 3.477236 4.657005 5.887266 5.245660 6.121425 7.163037 7.518366 8.370954 8.497559 7.485708 9.621879 8.847348 9.838432 2.921857 3.258763 0.000000 3.133882 4.437403 2.181798 3.334952 1.103833 3.432298 2.184172 2.922427 3.839725 4.941748 4.576808 5.237598 6.124204 6.570151 7.282205 7.448489 6.465303 8.487680 7.783691 8.712875 2.316734 3.831884 1.781279 0.000000 3.666106 4.305904 2.973755 2.864137 2.184864 2.893137 1.110106 2.162216 3.219791 4.468498 4.201297 4.856896 5.697822 6.278381 6.934860 7.155973 6.006292 8.157579 7.370280 8.352756 3.911525 2.434826 2.421753 3.074395 0.000000 4.501194 5.305226 3.537885 3.855298 2.194721 3.438935 1.104606 2.173565 2.706355 4.129238 4.610148 4.905329 5.135337 6.331135 6.505454 6.990699 5.152028 7.595678 6.465456 7.588150 4.140012 3.864146 2.613203 2.429779 1.774859 0.000000 6.201111 5.911900 4.896959 4.643491 4.042648 3.432733 2.784053 2.146404 1.095079 2.192665 3.916760 3.461918 2.787668 4.684985 4.218158 4.974659 2.703443 5.189843 4.050823 5.134025 5.190112 4.873158 4.838190 4.043924 3.418381 2.460462 0.000000 5.071100 2.587214 3.996290 2.818682 4.886249 2.163305 4.671514 3.446817 3.917709 3.471902 1.096132 2.182789 4.688942 2.709601 4.921711 4.086540 5.984003 6.326929 7.158846 7.311493 3.863765 3.540935 5.834361 5.245105 4.987503 5.563964 5.012166 0.000000 7.456009 5.028508 6.253331 5.168274 6.875867 4.095970 6.384693 4.908183 4.650959 3.481409 2.704841 2.190333 3.972426 1.096445 3.459702 2.156426 5.400692 4.650309 6.206982 5.897984 5.995251 5.818851 7.912790 7.033184 6.799058 7.034466 5.622796 2.454938 0.000000 0.993249 2.408240 1.997304 2.565947 3.296503 4.013994 4.373935 4.755650 6.117844 6.819015 4.949518 6.301829 8.274153 7.385365 9.095263 8.673483 9.094789 10.503832 10.480012 11.129570 2.371537 2.778436 3.333460 3.942588 4.377678 5.329391 6.812630 4.873032 7.302736 0.000000 3.639989 0.989479 3.266422 2.032195 4.563600 2.835890 4.730238 4.178464 5.241424 5.363543 2.992910 4.382755 6.750068 5.127607 7.219805 6.490260 7.876660 8.639419 9.169202 9.514631 3.503874 2.324691 5.149084 5.271179 4.654986 5.822847 6.231722 2.477314 4.810082 3.142613 0.000000 9.530408 7.364064 8.193878 7.227431 8.470681 5.893512 7.724821 6.215420 5.401942 3.973419 4.651098 3.460229 3.482022 2.157150 2.190597 1.096431 4.650757 2.704394 4.897903 4.100142 7.939245 7.817291 9.537610 8.469346 8.218177 8.084922 6.055635 4.790514 2.497509 9.525434 7.194594 0.000000 8.192295 7.642367 6.843181 6.497994 6.025911 5.130125 4.802896 4.047161 2.703785 2.787978 5.189308 4.217827 2.192000 4.973789 3.461241 4.685065 1.094358 3.916476 2.151697 3.434425 7.010322 6.758749 6.818904 5.887665 5.368086 4.352901 2.023602 6.230879 6.054945 8.764576 7.868990 5.622703 0.000000 11.011972 9.225883 9.592028 8.780678 9.501217 7.302202 8.548090 7.160794 5.982893 4.687126 6.322127 4.917057 3.471445 4.080506 2.179662 2.703476 3.919078 1.096691 3.439261 2.170235 9.404832 9.290805 10.533168 9.379650 9.087155 8.603557 6.230235 6.769418 4.783397 11.187379 9.145697 2.447482 5.013163 0.000000 10.625137 9.879190 9.244173 8.844607 8.462952 7.404569 7.272564 6.457529 5.071711 4.708371 7.187718 5.955399 3.458392 6.208812 3.933638 5.379573 2.166366 3.430782 1.095559 2.186731 9.314311 9.135309 9.260432 8.235260 7.812348 6.775910 4.492789 8.123519 7.286141 11.162783 10.035689 5.975527 2.470250 4.343952 0.000000 11.854470 10.557417 10.417405 9.804268 9.951463 8.288657 8.846389 7.711915 6.341097 5.429083 7.649925 6.238307 3.963291 5.892905 3.456963 4.664900 3.441833 2.170781 2.189061 1.095374 10.338201 10.210327 10.883474 9.740459 9.397298 8.589314 6.144583 8.358573 6.815855 12.221623 10.586940 4.796927 4.331609 2.508091 2.517525 0.000000 C18H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,14,7,5,9,11,15,12,8,13,10,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s8;s9;s6;s10s11;s10;s12;s13;s14s15;s13;s15;s17;s18s19;s3;s4;s5;s5;s7;s7;s9;s11;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9173961 0.1759288 0.1504133 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= 11628 NPrTT= 59808 LenC2= 10210 LenP2D= 33361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.593347924892 -844.681448827187 -0.088100902294 -844.855133917321 -0.173685090134 -844.868495863466 -0.013361946145 -844.874869353492 -0.006373490025 -844.875654470672 -0.000785117180 -844.875692199407 -0.000037728735 -844.875698745137 -0.000006545729 -844.875784909144 -0.000086164007 -844.875785341221 -0.000000432077 -844.875785241334 0.000000099887 -844.875785459270 -0.000000217936 -844.875785465875 -0.000000006606 -844.875785466301 -0.000000000426 -844.875785466408 -0.000000000107 -844.875785466404 0.000000000004 -844.875785466 16 8.406088952283e+02 -4.826339659746e+03 1.711209707470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 8.81D+02 2.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.67D+02 2.16D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.64D-01 7.45D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.36D-04 1.43D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.43D-08 2.07D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.19D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 3.11D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.846 -6.245 208.912 10.458 4.088 96.688 623.555 -19.703 451.712 32.539 17.555 158.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2954.600S 2017-10-13T14:26:38.000+02:00 -18.77782 -18.75079 -9.96157 -9.95073 -9.92039 -9.92021 -9.91817 -9.91780 -9.91710 -9.91475 -9.90877 -9.90814 -9.90767 -9.90761 -9.90748 -9.90733 -9.90712 -9.90661 -9.90658 -9.89808 -0.94835 -0.91628 -0.80603 -0.78264 -0.75071 -0.72193 -0.70658 -0.68609 -0.67476 -0.65371 -0.63944 -0.59663 -0.56916 -0.55433 -0.55018 -0.53173 -0.50863 -0.48523 -0.47500 -0.46677 -0.45827 -0.44337 -0.42218 -0.41936 -0.40848 -0.39027 -0.38802 -0.38473 -0.38133 -0.37587 -0.36990 -0.35683 -0.35579 -0.33898 -0.33307 -0.32414 -0.31635 -0.30886 -0.30608 -0.29702 -0.29255 -0.28453 -0.27865 -0.27206 -0.25446 -0.24069 -0.23477 -0.21454 -0.20229 -0.19314 -0.07044 -0.06525 -0.03138 -0.00786 0.02225 0.03011 0.06647 0.07886 0.08247 0.08775 0.10619 0.10881 0.11036 0.12356 0.12678 0.13046 0.13141 0.13404 0.13769 0.14869 0.14906 0.14981 0.16577 0.16847 0.18341 0.19186 0.20065 0.20200 0.20789 0.21142 0.21899 0.22460 0.23122 0.24130 0.24721 0.24870 0.25784 0.26569 0.27142 0.28530 0.28810 0.29753 0.30167 0.30519 0.30937 0.31405 0.32759 0.33252 0.33759 0.33902 0.34280 0.35217 0.35725 0.36048 0.36148 0.37141 0.37542 0.37673 0.38544 0.38678 0.39379 0.39877 0.40230 0.40649 0.41529 0.41685 0.41967 0.43144 0.43943 0.44348 0.44739 0.46646 0.47826 0.48618 0.49290 0.49789 0.50366 0.50966 0.52688 0.54536 0.54846 0.55644 0.56777 0.57416 0.58548 0.59675 0.61806 0.62229 0.62356 0.63872 0.64843 0.66354 0.67149 0.68852 0.70736 0.72033 0.73233 0.76672 0.78438 0.79841 0.81816 0.83716 0.84632 0.87217 0.88049 0.88806 0.92176 0.93814 0.94855 0.95300 0.95841 0.96259 0.97476 0.98604 1.00194 1.01311 1.02923 1.04425 1.05834 1.06047 1.08079 1.08971 1.11995 1.14480 1.15541 1.16484 1.18957 1.19918 1.22083 1.23438 1.24548 1.27872 1.28741 1.31316 1.34766 1.39069 1.42249 1.44578 1.50524 1.54103 1.69491 1.77402 22.26335 22.44580 22.48518 22.53599 22.57304 22.58558 22.61140 22.62949 22.63344 22.65633 22.68723 22.69765 22.71812 22.76156 22.76764 22.77997 22.79453 22.82743 41.49703 41.55043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C 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 H H H H H H -0.458767 -0.462280 -0.067712 -0.293329 -0.435225 0.307545 -0.629924 0.406560 -0.648841 0.230318 -0.700524 0.459184 0.191240 -0.498799 0.424701 -0.479769 -0.365866 -0.433313 -0.262318 -0.249164 0.236593 0.214064 0.246790 0.226213 0.220910 0.234936 0.231579 0.255636 0.241176 0.352938 0.351358 0.234874 0.223606 0.239439 0.227179 0.228992 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 19 20 O O C C C C C C C C C C C C C C C C C C -0.105829 -0.110921 0.168881 -0.079266 0.037779 0.307545 -0.174078 0.406560 -0.417262 0.230318 -0.444888 0.459184 0.191240 -0.257624 0.424701 -0.244895 -0.142260 -0.193874 -0.035139 -0.020172 0.00000 5.79214598e-01 2.12459762e-01 -5.00508946e-01 3.36846404e+02 -6.24455018e+00 2.08911726e+02 1.04578923e+01 4.08802513e+00 9.66883114e+01 -16.8022 -11.4939 -4.1725 -0.0003 0.0005 0.0006 36.1644 56.7489 64.8980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8873 56.5972 64.8409 111.0275 139.6422 162.1608 202.1258 215.0083 260.9347 270.5556 291.3495 296.0747 336.3712 391.2090 410.3472 416.5777 428.0147 435.6276 468.4356 474.7924 484.6446 498.5742 525.5591 535.3889 556.2171 587.0974 632.3655 641.6960 699.8751 715.3090 747.2856 753.3572 757.9541 801.0442 804.5473 819.4239 835.0484 867.6804 884.2184 896.7618 911.2886 916.0098 943.2282 956.8052 962.2007 981.4107 991.1232 994.5610 1016.4703 1038.3288 1045.1973 1073.7855 1099.1738 1135.8046 1151.9467 1161.9851 1176.8204 1197.3974 1202.6856 1205.2062 1228.9292 1230.9399 1235.5087 1254.1877 1271.5938 1280.5493 1298.2250 1307.1697 1314.5026 1332.2503 1358.1774 1370.5405 1383.6700 1403.5969 1404.3435 1432.1807 1447.4017 1460.3570 1469.2690 1470.3523 1501.4487 1520.7545 1574.4761 1611.8824 1627.3706 1638.5717 2930.9218 2963.7765 2971.3458 3016.8118 3048.5120 3081.4966 3117.6418 3120.9153 3129.8488 3131.3959 3138.8960 3143.2221 3150.2117 3164.6590 3535.8543 3579.7171 4.5301 4.3753 3.8801 4.0861 4.8419 5.0524 3.4094 5.9191 4.1463 3.5246 1.2058 2.5585 5.0533 3.5627 3.4983 3.8120 4.3015 3.1455 3.4503 3.6413 1.3438 4.6712 5.5805 3.4671 3.0416 3.2154 6.0037 4.8482 3.4359 5.9651 4.0372 2.9992 1.3772 2.3103 2.1921 3.0057 1.6932 4.1457 1.6408 1.9969 1.9339 1.8095 2.3651 1.4114 4.9604 1.3913 1.3886 3.2977 3.5383 2.1908 2.4601 2.3469 2.2822 1.9290 1.2868 1.3766 1.0865 1.5825 1.3257 1.3037 1.7283 1.9940 1.1684 1.5135 1.4710 2.1036 2.1688 1.3547 1.2940 1.3398 1.6521 1.5090 3.0229 4.1690 2.9396 3.1693 3.3327 1.2416 2.1310 1.1834 3.8128 4.0850 7.7784 6.0779 6.6767 7.2760 1.0814 1.0668 1.0854 1.0627 1.0929 1.1036 1.0861 1.0862 1.0905 1.0888 1.0913 1.0979 1.0927 1.0998 1.0649 1.0665 0.0034 0.0083 0.0096 0.0297 0.0556 0.0783 0.0821 0.1612 0.1663 0.1520 0.0603 0.1321 0.3369 0.3213 0.3471 0.3898 0.4643 0.3517 0.4461 0.4836 0.1860 0.6841 0.9082 0.5855 0.5544 0.6530 1.4145 1.1762 0.9916 1.7983 1.3283 1.0029 0.4662 0.8734 0.8360 1.1891 0.6956 1.8389 0.7559 0.9462 0.9462 0.8946 1.2397 0.7613 2.7058 0.7895 0.8037 1.9219 2.1539 1.3916 1.5834 1.5943 1.6246 1.4662 1.0060 1.0951 0.8866 1.3368 1.1298 1.1157 1.5379 1.7801 1.0508 1.4027 1.4014 2.0324 2.1536 1.3638 1.3174 1.4011 1.7956 1.6701 3.4099 4.8392 3.4157 3.8300 4.1137 1.5601 2.7104 1.5074 5.0642 5.5662 11.3609 9.3041 10.4181 11.5099 5.4731 5.5209 5.6458 5.6985 5.9844 6.1744 6.2199 6.2337 6.2937 6.2902 6.3352 6.3912 6.3890 6.4894 7.8439 8.0519 0.3217 0.1309 2.4545 0.1102 1.2693 3.0058 2.0976 1.5315 10.5084 4.3099 169.4822 14.1816 1.2655 2.0048 4.0858 2.3033 9.5853 7.6860 37.2065 28.0487 142.6437 1.4693 1.4748 1.0720 3.4626 4.9078 0.7418 5.3119 4.2276 0.7363 1.8983 0.4548 58.9423 3.5425 1.0538 3.1427 45.4088 4.0079 0.3002 18.9226 7.7203 33.0374 55.3614 10.1638 17.6135 1.4181 2.4863 101.7515 60.3394 14.5238 12.0864 8.2360 9.9249 3.5983 4.8634 0.4259 0.7673 16.4674 4.6711 6.4361 2.9707 8.3423 80.8569 25.3695 5.5852 1.9563 0.9241 5.4536 7.2170 4.2246 38.5256 8.1485 10.6716 0.8443 0.7931 3.0580 6.1850 7.8456 11.7283 17.4275 15.3738 3.4211 0.2999 2.8160 0.0444 1.9244 17.1460 33.8047 38.2400 29.5053 29.4118 23.7126 0.6629 3.6356 12.3408 2.4591 2.1333 31.9676 37.1907 35.9250 12.6342 14.3712 8 8 6 6 6 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 1 1 1 1 1 1 0.05 0.08 0.29 0.00 -0.01 0.10 0.09 -0.04 0.05 -0.01 0.00 0.01 -0.02 -0.07 -0.16 -0.01 0.00 -0.08 0.01 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.01 0.00 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