Gaussian 09 GINC-KIMIK2124 CBGUSER 000051714 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13379999999995 0 1 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30913.inp" -scrdir="/scratch/" chk=000051714.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051714 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 5 6 10 13 14 14 33 34 14 35 36 7 11 15 8 12 16 9 17 18 9 19 20 21 22 13 23 24 25 26 27 28 29 30 31 32 1.4701 1.4701 1.4568 1.4646 1.2962 1.375 1.0142 1.0141 1.3772 1.0143 1.0137 1.5389 1.5345 1.0952 1.539 1.5345 1.0993 1.5234 1.0987 1.0967 1.5232 1.0965 1.0985 1.0954 1.096 1.5219 1.0982 1.0961 1.0908 1.0937 1.0965 1.0909 1.0964 1.0942 1.0971 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 13 14 14 33 14 14 35 1 1 1 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 13 13 23 5 5 5 25 25 26 6 6 6 28 28 29 2 2 2 10 10 31 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 10 10 14 33 34 34 35 36 36 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 3 4 4 117.7274 114.1046 114.1102 116.7238 121.0848 121.5408 117.3744 120.9821 122.3088 116.7089 110.9948 116.316 108.9605 110.9459 102.5267 106.0399 110.9956 116.3022 106.7109 110.9492 105.418 105.6445 112.6432 108.919 110.6087 108.5391 109.6238 106.282 112.6465 110.5406 108.8257 109.7019 108.6094 106.2934 109.7638 110.4436 109.6571 110.4802 109.6537 106.7946 110.3957 109.9086 112.2286 107.6626 110.3952 106.063 112.986 112.0342 109.8257 108.436 106.7381 106.4832 112.9753 109.827 111.8284 106.8289 108.3885 106.6814 108.9453 110.4663 106.9429 109.8412 111.4067 109.203 120.2873 127.8967 111.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 14 14 14 13 13 33 33 34 34 35 35 36 36 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 12 12 12 16 16 16 1 1 1 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 11 15 7 11 15 8 12 16 8 12 16 13 23 24 13 23 24 10 31 32 3 4 2 4 2 4 2 3 2 3 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 9 19 20 9 19 20 9 19 20 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 2 31 32 2 31 32 2 31 32 -49.3194 78.7763 -161.4976 172.886 -59.0183 60.7078 49.3146 -78.7744 163.6791 -172.893 59.0179 -58.5286 -58.4149 -177.0308 65.1997 162.2386 43.6227 -74.1468 -178.9348 60.3253 -58.406 179.9981 0.0096 0.0033 179.9935 -179.9921 -0.0019 179.9686 -0.0207 -0.197 179.8137 51.0857 -69.3889 174.1539 -79.8598 159.6657 43.2085 167.3027 46.8281 -69.6291 -66.798 56.0401 174.1582 61.3217 -175.8403 -57.7222 171.9129 -65.2491 52.869 -51.0806 -174.2022 69.4205 79.8494 -43.2721 -159.6494 -166.2521 70.6264 -45.7509 69.3099 -171.5375 -53.3002 -58.8018 60.3508 178.588 -172.5578 -53.4052 64.832 -54.6855 67.3679 -175.2063 66.007 -171.9396 -54.5137 -178.3021 -56.2487 61.1772 54.682 -67.3496 175.2048 178.2703 56.2387 -61.2069 -65.9433 172.0251 54.5795 178.7797 -60.0975 61.0366 -61.2426 59.8801 -178.9857 54.1104 175.2331 -63.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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= 8256 NPrTT= 40830 LenC2= 7607 LenP2D= 25195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.88D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00248 0.00288 0.00321 0.00427 0.00624 0.00658 0.00792 0.01268 0.01434 0.01843 0.02126 0.02424 0.02539 0.02686 0.02744 0.03346 0.04190 0.04302 0.04514 0.04603 0.04801 0.04929 0.05189 0.05281 0.05333 0.05446 0.05489 0.05572 0.05613 0.05676 0.05700 0.05925 0.06121 0.06451 0.07239 0.07992 0.08192 0.08258 0.09028 0.09327 0.10743 0.11325 0.12447 0.12654 0.13496 0.14118 0.15044 0.15671 0.15841 0.15992 0.16018 0.16027 0.16044 0.16160 0.16378 0.16438 0.16494 0.19255 0.20719 0.21960 0.22901 0.24357 0.25042 0.26732 0.27111 0.27510 0.28863 0.29021 0.29191 0.29195 0.29825 0.31122 0.33651 0.33796 0.33840 0.33887 0.33918 0.34048 0.34062 0.34104 0.34108 0.34138 0.34164 0.34225 0.34316 0.34352 0.34404 0.34727 0.35028 0.35426 0.35880 0.36687 0.38099 0.40378 0.45289 0.45370 0.45642 0.46666 0.50083 0.51123 0.70144 RFO step: Lambda=-1.83557456D-07. 1 2 3 0.00159353 0.00000287 0.00000000 0.00000257 0.00000209 0.00000209 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 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 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 2.80367 2.80237 2.78520 2.78918 2.47822 2.65793 1.92599 1.92675 2.65783 1.92324 1.92029 2.93152 2.95266 2.09838 2.93139 2.95109 2.09732 2.92123 2.09383 2.09279 2.92189 2.09257 2.09370 2.09388 2.09178 2.92547 2.09081 2.09957 2.08602 2.08926 2.09181 2.08622 2.09225 2.08928 2.10520 2.11160 2.08662 2.02693 2.03779 2.08260 1.99445 2.07782 2.04794 2.09947 2.07390 2.06026 1.91507 2.01859 1.84534 1.94632 1.87451 1.85482 1.91470 2.01848 1.84413 1.94968 1.87049 1.85658 1.95232 1.89349 1.90918 1.89637 1.93122 1.87938 1.95557 1.90899 1.89227 1.93067 1.89546 1.87886 1.91960 1.92395 1.91973 1.92390 1.91986 1.85595 1.96274 1.92470 1.96114 1.87885 1.88309 1.84784 1.95754 1.93579 1.92179 1.88307 1.88266 1.88038 1.95794 1.92297 1.93134 1.88273 1.88370 1.88274 1.89989 1.95460 1.96955 1.87749 1.89744 1.86193 2.09215 2.21424 1.97669 -0.88337 1.33652 -2.89983 2.80406 -1.25924 0.78759 0.87949 -1.34461 2.89045 -2.81123 1.24786 -0.80027 -1.61346 2.57247 0.51542 2.05836 -0.03889 -2.09594 -2.93887 1.27062 -0.83079 3.00412 -0.12098 -0.03575 3.09148 2.50838 -0.64758 2.70484 -0.42118 -0.09740 3.05976 0.89862 -1.19294 3.04464 -1.36119 2.83044 0.78483 2.89648 0.80492 -1.24068 -1.29530 0.81154 2.89126 0.90883 3.01567 -1.18779 2.94636 -1.22999 0.84973 -0.89265 -3.04005 1.19896 1.36936 -0.77803 -2.82221 -2.88675 1.24903 -0.79514 1.28060 -2.90479 -0.82420 -0.92590 1.17189 -3.03071 -2.96143 -0.86363 1.21696 -0.98124 1.14370 -3.09840 1.10863 -3.04962 -1.00853 -3.11471 -0.98977 1.05132 0.97914 -1.14584 3.09622 3.11423 0.98926 -1.05187 -1.11061 3.04760 1.00647 3.14142 -1.02036 0.98959 -1.01820 1.10320 3.11315 0.96885 3.09025 -1.18298 0.00004 0.00004 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00008 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00014 -0.00008 0.00006 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00012 -0.00003 0.00000 -0.00010 0.00028 0.00017 0.00010 0.00002 0.00020 0.00004 0.00000 0.00005 0.00004 -0.00004 -0.00002 -0.00002 0.00007 -0.00010 0.00011 -0.00001 -0.00017 0.00010 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00009 -0.00002 -0.00002 -0.00005 0.00004 -0.00002 0.00008 -0.00009 0.00001 -0.00002 -0.00001 -0.00006 0.00013 -0.00019 0.00015 -0.00004 -0.00003 0.00009 -0.00002 0.00000 -0.00001 -0.00004 -0.00007 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-0.00109 0.00042 -0.00009 0.00071 0.00020 -0.00022 -0.00036 -0.00030 -0.00010 -0.00025 -0.00019 -0.00025 -0.00040 -0.00034 -0.00038 -0.00031 -0.00041 -0.00037 -0.00031 -0.00040 -0.00028 -0.00022 -0.00031 -0.00030 -0.00029 -0.00037 -0.00019 -0.00017 -0.00025 -0.00026 -0.00025 -0.00033 0.00000 -0.00008 -0.00017 0.00003 -0.00004 -0.00013 -0.00010 -0.00018 -0.00026 0.00007 0.00019 0.00018 0.00021 0.00033 0.00032 0.00023 0.00034 0.00033 0.00024 0.00019 0.00008 0.00022 0.00018 0.00006 0.00036 0.00031 0.00020 0.00043 0.00031 0.00052 0.00020 0.00008 0.00029 0.00000 -0.00011 0.00009 0.00011 0.00003 -0.00012 0.00018 0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00006 0.00007 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00009 -0.00014 -0.00005 -0.00002 -0.00031 -0.00021 -0.00004 -0.00015 0.00013 0.00003 0.00001 0.00009 -0.00009 -0.00004 -0.00005 0.00000 0.00010 -0.00005 0.00006 0.00004 -0.00001 0.00002 -0.00006 0.00001 0.00006 -0.00007 0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00007 0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00003 0.00005 -0.00027 0.00056 -0.00017 -0.00007 -0.00012 0.00007 0.00003 -0.00006 0.00004 -0.00002 -0.00006 0.00000 -0.00013 0.00002 0.00003 0.00002 0.00007 -0.00027 0.00022 -0.00022 0.00004 0.00014 0.00011 -0.00016 -0.00005 0.00022 -0.00004 -0.00010 -0.00006 0.00036 0.00030 0.00035 0.00020 0.00021 0.00022 -0.00022 -0.00021 -0.00020 0.00232 0.00270 0.00268 0.00276 0.00313 0.00311 -0.00394 -0.00395 -0.00409 0.00156 0.00001 -0.00026 0.00109 -0.00097 0.00038 0.00194 0.00048 0.00137 -0.00010 -0.00014 -0.00024 -0.00017 -0.00006 -0.00016 -0.00009 -0.00015 -0.00024 -0.00017 -0.00012 -0.00001 -0.00011 -0.00012 0.00000 -0.00010 -0.00009 0.00003 -0.00007 -0.00026 -0.00022 -0.00028 -0.00023 -0.00019 -0.00025 -0.00030 -0.00026 -0.00032 -0.00006 -0.00011 -0.00010 -0.00003 -0.00009 -0.00007 -0.00001 -0.00007 -0.00006 0.00019 0.00021 0.00021 0.00029 0.00031 0.00031 0.00026 0.00028 0.00028 0.00005 0.00007 0.00002 0.00001 0.00002 -0.00002 0.00006 0.00008 0.00004 0.00051 0.00065 0.00087 0.00008 0.00022 0.00044 -0.00018 -0.00005 0.00018 2.80378 2.80240 2.78508 2.78937 2.47824 2.65789 1.92599 1.92673 2.65779 1.92322 1.92029 2.93152 2.95265 2.09843 2.93136 2.95109 2.09730 2.92125 2.09384 2.09280 2.92182 2.09257 2.09370 2.09388 2.09179 2.92547 2.09075 2.09965 2.08605 2.08927 2.09181 2.08621 2.09226 2.08929 2.10524 2.11150 2.08648 2.02687 2.03778 2.08229 1.99424 2.07777 2.04779 2.09960 2.07393 2.06028 1.91516 2.01851 1.84530 1.94627 1.87451 1.85492 1.91465 2.01854 1.84417 1.94966 1.87051 1.85652 1.95233 1.89355 1.90911 1.89641 1.93124 1.87932 1.95558 1.90896 1.89226 1.93065 1.89544 1.87892 1.91963 1.92391 1.91970 1.92392 1.91985 1.85599 1.96279 1.92443 1.96170 1.87868 1.88302 1.84771 1.95761 1.93583 1.92173 1.88311 1.88264 1.88032 1.95794 1.92284 1.93135 1.88276 1.88373 1.88281 1.89962 1.95482 1.96932 1.87753 1.89758 1.86204 2.09199 2.21419 1.97692 -0.88341 1.33642 -2.89989 2.80442 -1.25894 0.78794 0.87969 -1.34440 2.89067 -2.81145 1.24765 -0.80046 -1.61114 2.57517 0.51810 2.06112 -0.03576 -2.09283 -2.94281 1.26666 -0.83488 3.00568 -0.12097 -0.03601 3.09257 2.50741 -0.64720 2.70678 -0.42071 -0.09603 3.05966 0.89847 -1.19318 3.04448 -1.36125 2.83028 0.78475 2.89632 0.80468 -1.24086 -1.29543 0.81153 2.89115 0.90872 3.01567 -1.18789 2.94627 -1.22996 0.84966 -0.89291 -3.04027 1.19868 1.36914 -0.77822 -2.82246 -2.88705 1.24878 -0.79546 1.28054 -2.90490 -0.82430 -0.92594 1.17180 -3.03078 -2.96144 -0.86370 1.21690 -0.98105 1.14391 -3.09820 1.10892 -3.04930 -1.00822 -3.11445 -0.98949 1.05159 0.97919 -1.14577 3.09624 3.11424 0.98928 -1.05189 -1.11054 3.04768 1.00650 -3.14125 -1.01972 0.99046 -1.01812 1.10341 3.11359 0.96867 3.09020 -1.18280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000018 0.009994 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.293244e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 5 6 10 13 14 14 33 34 14 35 36 7 11 15 8 12 16 9 17 18 9 19 20 21 22 13 23 24 25 26 27 28 29 30 31 32 1.4836 1.483 1.4739 1.476 1.3114 1.4065 1.0192 1.0196 1.4065 1.0177 1.0162 1.5513 1.5625 1.1104 1.5512 1.5616 1.1099 1.5458 1.108 1.1075 1.5462 1.1073 1.1079 1.108 1.1069 1.5481 1.1064 1.111 1.1039 1.1056 1.1069 1.104 1.1072 1.1056 1.114 1.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 13 14 14 33 14 14 35 1 1 1 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 13 13 23 5 5 5 25 25 26 6 6 6 28 28 29 2 2 2 10 10 31 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 10 10 14 33 34 34 35 36 36 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 3 4 4 119.5547 116.1344 116.757 119.3244 114.2736 119.0501 117.3381 120.2906 118.8257 118.0443 109.7253 115.6569 105.7303 111.5157 107.4016 106.2734 109.7044 115.6502 105.6609 111.7082 107.1714 106.3742 111.86 108.4891 109.3881 108.6539 110.6509 107.6805 112.0456 109.3771 108.4188 110.6194 108.6016 107.6506 109.9849 110.2341 109.9922 110.2311 110.0001 106.3383 112.4567 110.2773 112.3653 107.6503 107.8932 105.8733 112.1587 110.9128 110.1105 107.8921 107.8685 107.7378 112.1819 110.1782 110.6574 107.8725 107.9281 107.8731 108.8556 111.9902 112.8468 107.5721 108.7151 106.6808 119.8715 126.8665 113.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 14 14 14 13 13 33 33 34 34 35 35 36 36 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 12 12 12 16 16 16 1 1 1 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 7 11 15 7 11 15 8 12 16 8 12 16 13 23 24 13 23 24 10 31 32 3 4 2 4 2 4 2 3 2 3 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 9 19 20 9 19 20 9 19 20 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 2 31 32 2 31 32 2 31 -50.6132 76.5769 -166.1482 160.6605 -72.1493 45.1256 50.3911 -77.0403 165.6108 -161.0715 71.4971 -45.8518 -92.4446 147.3918 29.5314 117.9354 -2.2282 -120.0885 -168.3851 72.8009 -47.6006 172.1233 -6.9315 -2.0481 177.1289 143.7197 -37.1033 154.9758 -24.1321 -5.5806 175.3115 51.487 -68.3502 174.4452 -77.9905 162.1722 44.9677 165.9558 46.1186 -71.0859 -74.2153 46.4977 165.657 52.0723 172.7853 -68.0554 168.8138 -70.4731 48.6861 -51.1452 -174.1819 68.6953 78.4588 -44.578 -161.7007 -165.3989 71.5644 -45.5583 73.3732 -166.4322 -47.2231 -53.0504 67.1442 -173.6467 -169.6772 -49.4826 69.7265 -56.221 65.5294 -177.5253 63.5196 -174.7301 -57.7848 -178.4597 -56.7094 60.2359 56.1005 -65.6517 177.4001 178.4325 56.6804 -60.2679 -63.6332 174.6147 57.6664 -180.0097 -58.4626 56.6996 -58.3387 63.2085 178.3706 55.5112 177.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720402 0.000000 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.15923 0.83103 0.81462 0.75063 0.91787 0.92864 1.21757 0.06587 0.03924 0.36825 1.15961 0.83054 0.86815 0.70305 0.88730 1.07579 1.00630 -0.07613 0.31661 0.31251 1.15902 0.83142 0.81577 0.71863 0.95082 1.02621 1.19525 0.15898 0.28319 0.51740 1.15902 0.83145 0.81707 0.71098 0.98243 1.00430 1.18627 0.21273 0.24794 0.51645 1.17431 0.81411 0.73063 0.54733 0.92155 0.82875 0.85809 0.06975 0.02792 0.05321 1.17434 0.81410 0.73223 0.54878 0.83940 0.86476 0.89592 0.03147 0.06526 0.09397 1.17426 0.81416 0.72322 0.63045 0.86621 0.89216 0.91889 0.06498 0.16551 0.18370 1.17426 0.81416 0.72401 0.62582 0.88766 0.88632 0.90386 0.12299 0.10399 0.17399 1.17424 0.81424 0.72398 0.60261 0.89246 0.87809 0.91294 0.15534 0.09226 0.20586 1.17428 0.81409 0.73590 0.61222 0.81363 0.90078 0.94411 0.04125 0.14788 0.21981 1.17421 0.81428 0.72522 0.68057 0.92602 0.92191 0.88265 0.26042 0.22402 0.14427 1.17421 0.81428 0.72627 0.68000 0.91992 0.90970 0.90001 0.23729 0.23080 0.15978 1.17426 0.81416 0.73244 0.64776 0.83841 0.89546 0.93044 0.04754 0.18699 0.22781 1.17439 0.81454 0.78396 0.14418 0.90039 0.83410 0.82020 -0.01005 0.14919 0.16192 0.52788 0.27365 0.52436 0.26385 0.51820 0.27530 0.51915 0.28948 0.51903 0.28912 0.51800 0.27411 0.52051 0.27192 0.52028 0.26468 0.51808 0.25785 0.52134 0.27903 0.51897 0.25890 0.51638 0.25006 0.51473 0.27187 0.51935 0.26353 0.51474 0.26997 0.51706 0.24536 0.51920 0.26427 0.52548 0.26838 0.48950 0.18328 0.50020 0.21377 0.49840 0.20585 0.49403 0.16256 2.6074 -2.4960 0.5146 3.6460 -61.9069 -83.8552 -90.7822 -8.4706 2.2644 -2.3805 16.9412 -5.0071 -11.9341 -8.4706 2.2644 -2.3805 202.1244 -4.7305 11.2560 21.6164 -25.0515 8.1648 1.9916 -0.4811 8.1701 -15.3105 -3147.6729 -758.3428 -451.8990 -91.1868 -24.3738 -2.7756 -0.1633 -17.5418 2.2847 -764.2088 -827.5035 -198.8978 -66.3932 -0.0094 6.7715 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 0 176.13379999999995 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782796 0.000000 6.110870 2.352754 0.000000 5.317116 2.431283 2.349169 0.000000 1.483637 4.613753 6.791266 5.905844 0.000000 1.482951 4.784748 7.132817 6.400609 2.563358 0.000000 2.482198 5.858676 8.029544 6.807344 1.551296 2.984332 0.000000 2.481263 5.994365 8.319098 7.238672 2.981708 1.551223 2.532622 0.000000 2.901351 6.628949 8.923554 7.786014 2.565531 2.568571 1.545846 1.546200 0.000000 1.473863 2.460078 4.783632 4.396479 2.509944 2.517822 3.819176 3.824535 4.369510 0.000000 2.578750 5.364355 7.437918 6.955360 1.562479 3.341521 2.574062 3.901745 3.254694 3.237973 0.000000 2.577370 5.552770 7.843532 7.508397 3.344996 1.561647 3.912072 2.576251 3.265998 3.241039 3.408567 0.000000 2.512366 1.475971 3.705676 2.886294 3.372684 3.611617 4.471896 4.654409 5.244356 1.548090 4.402677 4.642240 0.000000 4.893490 1.311416 1.406515 1.406466 5.600245 5.946069 6.744462 7.033139 7.634796 3.686723 6.429914 6.823042 2.407124 0.000000 2.080261 4.195699 6.182030 5.195409 1.110415 3.437280 2.160990 3.888960 3.489571 2.611769 2.155627 4.326001 3.026687 5.003808 0.000000 2.078339 4.495376 6.775095 6.064480 3.435332 1.109853 3.885665 2.157458 3.488183 2.626445 4.325025 2.155858 3.441714 5.610331 4.125773 0.000000 2.783562 5.740388 7.818690 6.318934 2.173564 3.365204 1.108009 2.784192 2.170947 4.018689 3.500659 4.589145 4.295078 6.470696 2.382754 4.031217 0.000000 3.435222 6.629869 8.703689 7.495440 2.184858 3.995669 1.107455 3.503074 2.196274 4.661967 2.695463 4.711170 5.305426 7.463096 2.561939 4.954101 1.788710 0.000000 3.433932 6.835712 9.160216 8.162035 3.991984 2.184566 3.502643 1.107340 2.196098 4.669504 4.697351 2.695995 5.569337 7.908864 4.956052 2.561414 3.798987 4.360575 0.000000 2.784581 5.883452 8.123057 6.791177 3.365644 2.172526 2.784431 1.107936 2.170521 4.026007 4.583471 3.500157 4.490232 6.778352 4.040024 2.374171 2.576299 3.799103 1.788217 0.000000 3.308513 7.078085 9.387954 8.473611 2.863064 2.867716 2.191390 2.191662 1.108035 4.683333 2.985088 3.001257 5.791951 8.173226 3.894750 3.897820 3.093675 2.520474 2.520029 3.093290 0.000000 3.913297 7.551987 9.814560 8.504181 3.522352 3.524553 2.187454 2.187867 1.106920 5.386793 4.223068 4.233830 6.122980 8.486024 4.317383 4.314063 2.492438 2.538559 2.538672 2.491271 1.772870 0.000000 2.127604 2.662495 4.902803 4.829301 3.388855 2.541532 4.604100 4.029030 4.847972 1.106411 3.936393 2.962244 2.158566 3.952246 3.672733 2.328924 4.846058 5.508026 4.667968 4.295691 5.073807 5.872250 0.000000 2.157055 2.645093 4.734516 4.697103 2.636569 3.278525 4.148884 4.578335 4.851047 1.111047 2.876897 3.645419 2.165161 3.834862 2.588965 3.583829 4.510250 4.790408 5.422174 4.916699 4.986556 5.908709 1.769466 0.000000 2.993435 6.154080 8.311193 7.855967 2.227322 3.256949 2.793809 3.654355 2.939944 3.844446 1.103876 2.959901 5.161034 7.295802 3.092499 4.320985 3.858185 2.899133 4.237202 4.531507 2.325987 3.877419 4.327465 3.617811 0.000000 2.776866 4.860331 6.829750 6.684991 2.212892 3.608566 3.533801 4.526882 4.166534 2.917198 1.105589 3.467816 4.163913 5.967022 2.571374 4.441224 4.353655 3.760188 5.283718 5.206677 3.879610 5.199460 3.499931 2.248752 1.786272 0.000000 3.499596 6.001109 7.914788 7.375775 2.203636 4.362790 2.890038 4.726129 3.804433 4.111092 1.106938 4.483460 5.077350 6.944271 2.415640 5.354462 3.768072 2.582906 5.544760 5.331948 3.531745 4.607200 4.915556 3.633941 1.787094 1.786992 0.000000 2.986046 6.247970 8.534665 8.169565 3.253617 2.226952 3.667968 2.804405 2.960387 3.833120 2.944034 1.103979 5.285189 7.510981 4.313700 3.093701 4.542476 4.254614 2.910884 3.866892 2.352010 3.900624 3.777661 4.024124 2.199134 3.172613 3.915919 0.000000 3.500393 6.286821 8.542192 8.220823 4.363582 2.203949 4.729460 2.886260 3.806453 4.124482 4.479106 1.107173 5.422949 7.542384 5.355434 2.422289 5.331810 5.550548 2.575963 3.762311 3.537512 4.607617 3.653436 4.629383 3.922183 4.554969 5.532080 1.787415 0.000000 2.775908 5.045333 7.231493 7.211710 3.619729 2.208906 4.542643 3.533944 4.181320 2.916787 3.486785 1.105597 4.392391 6.351908 4.446218 2.562987 5.214155 5.305971 3.757997 4.348836 3.902746 5.213164 2.438251 3.121029 3.215986 3.188884 4.574527 1.786770 1.788727 0.000000 2.731257 2.156601 4.186296 3.020129 3.806342 3.494086 4.610811 4.362317 5.186832 2.163093 5.034025 4.718182 1.114024 2.846761 3.616158 3.064404 4.263114 5.560627 5.204266 3.990534 5.868024 5.960256 2.481536 3.072911 5.662760 4.944087 5.772580 5.477771 5.331502 4.634058 0.000000 2.737058 2.169749 4.020182 2.787158 3.120944 4.055270 4.105272 4.847343 5.152923 2.180660 4.246399 5.186638 1.117409 2.700568 2.455760 4.100097 3.808649 4.798626 5.870920 4.613255 5.767800 5.951703 3.080487 2.538714 5.134451 4.161313 4.710317 5.657362 6.056382 5.053463 1.790050 0.000000 6.162561 2.487649 1.019190 3.255673 6.872135 7.121022 8.218986 8.427341 9.042316 4.739470 7.335284 7.636120 3.951727 2.048328 6.354493 6.784808 8.139689 8.889064 9.219046 8.355892 9.397513 9.997784 4.719452 4.552769 8.158717 6.604916 7.851643 8.319034 8.320568 6.907329 4.539431 4.411477 0.000000 6.947932 3.201349 1.019590 2.581388 7.673742 7.916818 8.842278 9.053986 9.722241 5.661287 8.399641 8.686285 4.480029 2.100129 7.050425 7.472134 8.547709 9.538943 9.875276 8.772515 10.243288 10.573017 5.732896 5.702364 9.268853 7.823859 8.876987 9.424741 9.329805 8.100089 4.784448 4.775178 1.741482 0.000000 6.228695 3.296904 2.548683 1.017735 6.689595 7.368682 7.563429 8.166229 8.631455 5.320098 7.697960 8.475995 3.835527 2.111373 5.882811 7.067992 7.037771 8.169437 9.114395 7.694561 9.328143 9.317594 5.793852 5.514793 8.649717 7.421421 8.017022 9.098837 9.215165 8.164663 4.018841 3.586626 3.543796 2.525371 0.000000 4.808286 2.689547 3.281268 1.016174 5.378912 5.857821 6.106245 6.530300 7.066437 4.132450 6.585570 7.102516 2.592428 2.094978 4.698418 5.541381 5.515028 6.820243 7.466445 5.990848 7.834851 7.709390 4.658042 4.598885 7.450054 6.468524 7.012847 7.744490 7.798896 6.950273 2.498520 2.341448 4.109102 3.562341 1.743805 0.000000 1.3234883 0.2707581 0.2644690 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= 181 181 181 181 181 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 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 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 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= 8256 NPrTT= 40830 LenC2= 7548 LenP2D= 24864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -612.019893310158 -612.086425852037 -0.066532541879 -612.347134328829 -0.260708476792 -612.281285789334 0.065848539495 -612.405546889734 -0.124261100400 -612.409056013742 -0.003509124008 -612.409237057010 -0.000181043268 -612.409249709039 -0.000012652028 -612.409315632468 -0.000065923429 -612.409316355288 -0.000000722820 -612.409316333706 0.000000021581 -612.409316437959 -0.000000104252 -612.409316453801 -0.000000015842 -612.409316454371 -0.000000000570 -612.409316454436 -0.000000000065 -612.409316454417 0.000000000019 -612.409316454 16 6.100838072322e+02 -3.357866857570e+03 1.169216624173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02583821e+00 -9.81990389e-01 2.02468861e-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 7 7 7 7 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 1 1 1 1 1 1 -0.005326183 -0.003884670 0.007696957 -0.007058326 0.014481384 -0.002649829 0.026957391 0.011085568 -0.007716697 -0.000712225 -0.026518660 0.011824815 -0.009347549 -0.011947258 0.001399300 -0.007689356 0.002361735 0.005986046 -0.003238884 -0.000176270 0.003024594 -0.001009490 -0.000580335 0.004110757 -0.002669828 -0.001421606 0.000211445 0.001823165 -0.002800912 0.006991013 0.000789989 -0.002895759 -0.007186646 -0.002442562 0.005625056 -0.004917756 0.014321030 0.009670349 -0.007883003 0.002228522 0.009224735 -0.003744255 0.010075381 -0.000156074 0.002308189 0.005506689 0.004544217 0.004857961 0.002044946 -0.000180806 0.006457789 0.001688202 -0.005518644 -0.005328627 -0.003513685 0.006904265 -0.000975363 0.002530121 -0.001993512 0.005862816 -0.002618277 0.001516881 -0.007615839 -0.006523665 -0.003083305 0.001887119 -0.000756310 0.004072375 0.003831175 0.005881654 0.002143590 -0.011458296 -0.005739521 0.005097084 -0.003122120 0.005708825 0.004749663 -0.002747228 -0.000175604 -0.007007578 -0.001535970 -0.002300708 -0.004788198 -0.006337846 -0.004549382 0.004877244 0.002444187 0.006131240 0.002079254 -0.003295129 -0.006174622 -0.003970865 0.010184061 -0.007751700 -0.012516904 -0.003066909 -0.006115106 0.000690996 0.000322552 0.001401178 -0.000011882 -0.000135732 0.000902387 -0.002047410 0.000791307 -0.002277735 0.002376252 -0.000474839 0.026957391 0.006571398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.422909579126 -612.423258314003 -0.000348734877 -612.423257858753 0.000000455249 -612.423351205506 -0.000093346753 -612.423350408487 0.000000797019 -612.423351843475 -0.000001434988 -612.423351949644 -0.000000106168 -612.423351957216 -0.000000007572 -612.423351957477 -0.000000000261 -612.423351957517 -0.000000000039 -612.423351957497 0.000000000020 -612.423351957 11 6.092332787398e+02 -3.318160541136e+03 1.149890818869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 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 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 -14.004253 -13.994053 -13.961265 -13.945096 -9.984518 -9.913324 -9.913128 -9.898891 -9.894856 -9.880714 -9.877992 -9.877523 -9.867566 -9.867065 -0.879551 -0.819235 -0.785863 -0.773766 -0.707266 -0.691164 -0.648576 -0.619858 -0.592394 -0.563192 -0.534114 -0.531392 -0.512649 -0.481392 -0.470347 -0.446052 -0.432979 -0.415993 -0.403030 -0.400048 -0.380200 -0.373261 -0.367570 -0.362036 -0.345276 -0.337016 -0.328614 -0.327067 -0.325060 -0.311329 -0.309560 -0.290399 -0.278576 -0.276576 -0.264034 -0.254790 -0.251031 -0.214153 -0.182110 -0.170082 -0.135018 0.023325 0.052269 0.082338 0.083054 0.096720 0.106409 0.113059 0.117138 0.119092 0.130205 0.131549 0.136682 0.138342 0.140493 0.144343 0.159832 0.165366 0.169562 0.178618 0.181668 0.184277 0.189997 0.196274 0.198960 0.202785 0.210142 0.214264 0.217913 0.225307 0.233305 0.241688 0.253482 0.257205 0.269297 0.269586 0.280187 0.283975 0.296108 0.299323 0.313469 0.327257 0.329578 0.334314 0.351095 0.365015 0.367184 0.382450 0.385706 0.402928 0.406201 0.418199 0.421933 0.433043 0.444227 0.447171 0.451890 0.459942 0.465449 0.481074 0.483272 0.491601 0.498688 0.511793 0.526864 0.541340 0.555595 0.572699 0.583794 0.591433 0.597096 0.642591 0.685965 0.698738 0.727053 0.746835 0.771095 0.776257 0.848740 0.861687 0.898937 0.911598 0.916909 0.926967 0.947937 0.955082 0.972374 0.979866 0.982383 1.013500 1.022458 1.026115 1.040786 1.052435 1.075986 1.086430 1.104313 1.113205 1.129628 1.146031 1.161034 1.162842 1.174473 1.192203 1.219987 1.251006 1.257897 1.266991 1.309884 1.351582 1.385320 1.420001 1.458025 1.522431 1.530026 1.541702 22.398901 22.493018 22.565261 22.569330 22.607550 22.639152 22.678649 22.685844 22.694159 22.703332 31.431144 31.497861 31.568457 31.582693 22.047458 22.047172 22.048986 22.047368 15.961255 15.960440 15.960626 15.958379 15.957680 15.958365 15.957512 15.957511 15.956652 15.956623 1.856605 1.667484 1.978819 1.942008 1.429115 1.402655 1.516441 1.494745 1.402504 1.518463 1.518080 1.378160 1.425326 1.399489 1.381359 1.300904 1.065291 1.518999 1.059018 1.102089 1.379221 1.116572 1.038280 1.134407 1.095723 1.191619 1.174786 1.072164 1.279909 1.269762 1.241944 1.191098 1.177595 1.256174 1.170659 1.334164 1.383718 1.691340 1.800216 1.695013 1.788694 1.893881 1.295903 1.232869 1.103607 1.175819 1.289049 1.234765 1.053958 1.056243 1.215165 1.148734 1.047822 1.238376 1.194245 1.446189 1.269706 1.341288 1.188529 1.398963 1.379102 1.270349 1.593302 1.277137 1.406167 1.149136 1.229143 1.347655 1.123906 1.439098 1.202213 1.567206 1.291220 1.693593 1.423082 1.286353 1.355051 1.489761 1.207561 1.366922 1.346682 1.528319 1.108634 1.477509 1.796060 1.731686 1.732349 2.187302 1.869385 1.927731 2.350584 1.925114 1.962672 2.161364 2.095280 2.025475 2.216096 2.570754 2.385129 2.152220 2.135429 2.287390 2.465471 2.674069 2.080154 2.333552 1.883370 1.931857 2.390343 1.745586 1.918645 2.193487 2.407126 2.120566 2.219458 2.048951 2.095993 2.618019 2.610912 2.652068 2.748586 3.050356 2.981172 2.996247 3.106202 3.013006 2.843121 2.875870 2.752516 2.962961 2.816866 2.928127 3.010846 2.994765 2.660421 2.488739 2.751134 2.751617 2.636221 2.587587 2.671641 2.656832 2.720041 2.727537 2.703237 2.794021 2.740713 2.742420 3.089615 2.757897 3.435297 3.183264 3.624902 3.072329 3.126444 4.089504 57.399453 57.418133 57.412602 57.410176 57.409456 57.374219 57.399118 57.389059 57.374358 57.383756 80.072395 80.073838 80.071069 80.071145 6.092332787398D+02 PT5070.600S 2017-05-15T18:05:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N N 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 H H H H H H -0.092935 -0.083723 -0.656683 -0.668652 -0.025649 -0.060223 -0.433538 -0.417057 -0.452025 -0.403950 -0.753572 -0.752266 -0.495270 0.227177 0.198466 0.211793 0.206502 0.191377 0.191853 0.207894 0.207573 0.215035 0.224077 0.199629 0.222134 0.233563 0.213403 0.217121 0.215287 0.237585 0.216531 0.206138 0.327215 0.286024 0.295750 0.343416 0.00000 -9.91332 -9.91313 -9.89889 -9.89486 -9.88071 -9.87799 -9.87752 -9.86757 -9.86707 -0.87955 -0.81923 -0.78586 -0.77377 -0.70727 -0.69116 -0.64858 -0.61986 -0.59239 -0.56319 -0.53411 -0.53139 -0.51265 -0.48139 -0.47035 -0.44605 -0.43298 -0.41599 -0.40303 -0.40005 -0.38020 -0.37326 -0.36757 -0.36204 -0.34528 -0.33702 -0.32861 -0.32707 -0.32506 -0.31133 -0.30956 -0.29040 -0.27858 -0.27658 -0.26403 -0.25479 -0.25103 -0.21415 -0.18211 -0.17008 -0.13502 0.02333 0.05227 0.08234 0.08305 0.09672 0.10641 0.11306 0.11714 0.11909 0.13020 0.13155 0.13668 0.13834 0.14049 0.14434 0.15983 0.16537 0.16956 0.17862 0.18167 0.18428 0.19000 0.19627 0.19896 0.20278 0.21014 0.21426 0.21791 0.22531 0.23330 0.24169 0.25348 0.25720 0.26930 0.26959 0.28019 0.28398 0.29611 0.29932 0.31347 0.32726 0.32958 0.33431 0.35109 0.36501 0.36718 0.38245 0.38571 0.40293 0.40620 0.41820 0.42193 0.43304 0.44423 0.44717 0.45189 0.45994 0.46545 0.48107 0.48327 0.49160 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.15920 0.83116 0.80796 0.73202 0.91857 0.96988 1.17259 0.09958 0.09587 0.33857 1.15966 0.83052 0.87086 0.71613 0.88501 1.04646 1.01710 -0.07088 0.31254 0.32612 1.15914 0.83130 0.82474 0.74005 0.95842 1.13417 1.04087 0.18662 0.46105 0.29778 1.15909 0.83141 0.81975 0.72134 1.00691 1.04731 1.09333 0.25495 0.33297 0.38929 1.17441 0.81412 0.73207 0.56683 0.90521 0.82374 0.84196 0.08477 0.05079 0.05469 1.17441 0.81413 0.73244 0.56903 0.85515 0.84169 0.87213 0.07192 0.06866 0.07982 1.17430 0.81419 0.72381 0.63723 0.86833 0.88192 0.90483 0.07869 0.15728 0.15422 1.17430 0.81419 0.72390 0.63503 0.88487 0.88425 0.88605 0.11023 0.11146 0.16567 1.17429 0.81427 0.72257 0.62290 0.88334 0.87187 0.90093 0.15832 0.10508 0.18293 1.17434 0.81412 0.73405 0.63167 0.80097 0.91592 0.91107 0.05130 0.17597 0.18654 1.17427 0.81430 0.72554 0.68759 0.91272 0.91449 0.87318 0.23626 0.21961 0.16093 1.17428 0.81430 0.72588 0.68771 0.90819 0.89423 0.89758 0.22686 0.20719 0.18000 1.17437 0.81419 0.73475 0.63389 0.81948 0.90018 0.90401 0.03245 0.22105 0.21144 1.17447 0.81459 0.78434 0.19123 0.88727 0.81648 0.81403 -0.00802 0.15407 0.16949 0.52050 0.28427 0.52034 0.27491 0.51371 0.28624 0.51437 0.30065 0.51440 0.30062 0.51374 0.28602 0.51514 0.28765 0.51535 0.27371 0.51517 0.26717 0.51481 0.28119 0.51388 0.27389 0.51133 0.27042 0.51070 0.27859 0.51386 0.27425 0.51066 0.27908 0.51158 0.26549 0.51257 0.27995 0.51242 0.29660 0.49062 0.19225 0.49627 0.21417 0.49373 0.19950 0.49424 0.17050 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 N N N N 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 H H H H H H -0.125405 -0.093522 -0.634144 -0.656347 -0.048594 -0.079379 -0.394810 -0.389939 -0.436505 -0.395954 -0.718900 -0.716214 -0.445811 0.202042 0.195228 0.204748 0.200049 0.184981 0.184982 0.200240 0.197215 0.210940 0.217659 0.204007 0.212237 0.218251 0.210701 0.211887 0.210261 0.222924 0.207472 0.190983 0.317125 0.289563 0.306765 0.335265 0.00000 7.30433573e-01 -5.69779389e-01 6.00207514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8566 -1.4482 1.5256 2.8056 -68.7203 -85.5545 -87.4401 -3.5626 6.0583 -2.7499 11.8513 -4.9829 -6.8685 -3.5626 6.0583 -2.7499 155.9445 1.8898 15.6236 16.0545 0.5904 34.9152 10.1590 -1.9782 9.0148 -18.8452 -3569.1355 -720.4708 -644.5646 9.3049 -11.6677 -59.8622 -4.5596 -182.1894 -15.3797 -805.2185 -850.6918 -212.3401 -77.5465 -44.9480 -22.5182 0 -612.423352 3.401E-9 3.358E-5 8.8111867,-3.7046512,-5.1065356,-2.6487099,4.5042104,-2.044468 C01 [X(C10H22N4)] 0.7304336 -0.5697794 0.6002075 @ 0.000086024 0.000037300 0.000007607 0.000047083 0.000087302 -0.000042642 -0.000032828 0.000008268 0.000013172 -0.000004737 0.000036835 -0.000002693 -0.000064537 -0.000058895 -0.000021687 -0.000022389 0.000065950 0.000022076 -0.000006147 0.000005343 0.000011279 0.000005125 0.000003222 -0.000007054 0.000012529 0.000080443 0.000036260 -0.000074048 -0.000040974 -0.000026123 -0.000000881 0.000003428 0.000052235 -0.000010253 -0.000015448 -0.000026244 -0.000017201 -0.000066691 0.000087477 0.000025178 -0.000152412 -0.000088071 0.000018308 -0.000027327 0.000046882 -0.000006796 0.000018629 -0.000018296 -0.000007797 -0.000003850 0.000022287 -0.000002664 -0.000007093 0.000020843 0.000008071 0.000019653 -0.000013590 0.000017507 0.000014141 0.000003523 0.000003714 0.000007507 0.000006765 -0.000000108 0.000013886 0.000035206 0.000003241 -0.000034326 -0.000031912 0.000039269 0.000027094 -0.000022483 -0.000025909 -0.000001988 0.000019084 -0.000006071 -0.000025177 0.000002233 -0.000011206 -0.000020652 0.000014046 0.000004776 -0.000022952 -0.000019086 0.000003090 0.000003100 -0.000001127 0.000011178 -0.000005941 -0.000026626 0.000017403 0.000014855 -0.000014313 -0.000011869 0.000034670 -0.000020525 0.000000057 -0.000014879 -0.000017865 0.000003596 0.000008169 -0.000026330 -0.000000836 0.000007168 0.000018156 0.000000130 0.000001642 0.000007536 176.13379999999995 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051714 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1111.inp" -scrdir="/scratch/" chk=000051714-Freq.chk nprocshared=8 mem=31GB #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 000051714 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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| 0.000292 0.000073 0.115503 0.028849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.6130777267 184 424 184 55 55 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 0 176.13379999999995 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782797 0.000000 6.110871 2.352754 0.000000 5.317117 2.431283 2.349170 0.000000 1.483637 4.613753 6.791266 5.905845 0.000000 1.482951 4.784749 7.132817 6.400609 2.563358 0.000000 2.482197 5.858676 8.029544 6.807344 1.551296 2.984332 0.000000 2.481263 5.994365 8.319099 7.238673 2.981709 1.551223 2.532622 0.000000 2.901350 6.628949 8.923554 7.786014 2.565531 2.568570 1.545846 1.546199 0.000000 1.473863 2.460078 4.783632 4.396479 2.509944 2.517822 3.819176 3.824536 4.369510 0.000000 2.578751 5.364356 7.437919 6.955361 1.562479 3.341522 2.574062 3.901746 3.254694 3.237974 0.000000 2.577370 5.552770 7.843532 7.508397 3.344995 1.561647 3.912072 2.576252 3.265997 3.241039 3.408567 0.000000 2.512366 1.475971 3.705676 2.886295 3.372684 3.611617 4.471896 4.654409 5.244356 1.548089 4.402677 4.642239 0.000000 4.893490 1.311416 1.406516 1.406466 5.600245 5.946069 6.744462 7.033139 7.634795 3.686723 6.429915 6.823041 2.407124 0.000000 2.080261 4.195698 6.182030 5.195409 1.110415 3.437280 2.160990 3.888960 3.489570 2.611769 2.155628 4.326001 3.026687 5.003808 0.000000 2.078339 4.495376 6.775095 6.064480 3.435332 1.109853 3.885665 2.157459 3.488184 2.626445 4.325026 2.155858 3.441714 5.610331 4.125774 0.000000 2.783562 5.740389 7.818690 6.318934 2.173565 3.365204 1.108008 2.784191 2.170947 4.018689 3.500659 4.589144 4.295078 6.470697 2.382754 4.031218 0.000000 3.435223 6.629870 8.703689 7.495440 2.184858 3.995670 1.107455 3.503074 2.196275 4.661968 2.695463 4.711170 5.305426 7.463097 2.561939 4.954102 1.788710 0.000000 3.433932 6.835712 9.160217 8.162036 3.991984 2.184566 3.502643 1.107341 2.196098 4.669504 4.697352 2.695995 5.569337 7.908864 4.956052 2.561414 3.798987 4.360575 0.000000 2.784581 5.883452 8.123057 6.791177 3.365644 2.172525 2.784431 1.107935 2.170520 4.026007 4.583471 3.500157 4.490232 6.778352 4.040023 2.374171 2.576299 3.799103 1.788218 0.000000 3.308513 7.078085 9.387954 8.473611 2.863064 2.867716 2.191390 2.191662 1.108036 4.683334 2.985088 3.001257 5.791951 8.173227 3.894750 3.897820 3.093675 2.520475 2.520029 3.093290 0.000000 3.913296 7.551986 9.814560 8.504181 3.522352 3.524553 2.187454 2.187865 1.106920 5.386792 4.223068 4.233829 6.122980 8.486024 4.317383 4.314063 2.492438 2.538558 2.538671 2.491271 1.772869 0.000000 2.127604 2.662496 4.902804 4.829301 3.388855 2.541532 4.604099 4.029030 4.847971 1.106411 3.936393 2.962243 2.158566 3.952246 3.672732 2.328924 4.846058 5.508026 4.667968 4.295691 5.073806 5.872249 0.000000 2.157056 2.645093 4.734516 4.697104 2.636568 3.278525 4.148884 4.578335 4.851046 1.111047 2.876898 3.645418 2.165162 3.834862 2.588965 3.583829 4.510250 4.790408 5.422174 4.916699 4.986556 5.908708 1.769466 0.000000 2.993435 6.154079 8.311192 7.855967 2.227322 3.256950 2.793808 3.654355 2.939944 3.844446 1.103875 2.959901 5.161033 7.295802 3.092498 4.320985 3.858184 2.899133 4.237202 4.531506 2.325987 3.877418 4.327464 3.617810 0.000000 2.776866 4.860331 6.829750 6.684991 2.212892 3.608566 3.533800 4.526882 4.166533 2.917198 1.105589 3.467816 4.163913 5.967022 2.571373 4.441225 4.353655 3.760189 5.283718 5.206676 3.879610 5.199459 3.499931 2.248752 1.786271 0.000000 3.499596 6.001109 7.914788 7.375776 2.203635 4.362790 2.890038 4.726129 3.804433 4.111092 1.106937 4.483459 5.077350 6.944272 2.415641 5.354463 3.768072 2.582906 5.544760 5.331948 3.531745 4.607199 4.915555 3.633941 1.787093 1.786992 0.000000 2.986046 6.247969 8.534665 8.169565 3.253617 2.226953 3.667968 2.804406 2.960387 3.833120 2.944034 1.103979 5.285188 7.510981 4.313699 3.093702 4.542476 4.254614 2.910884 3.866892 2.352010 3.900624 3.777660 4.024124 2.199134 3.172613 3.915918 0.000000 3.500393 6.286821 8.542192 8.220824 4.363582 2.203949 4.729460 2.886260 3.806452 4.124483 4.479106 1.107174 5.422948 7.542384 5.355434 2.422289 5.331810 5.550549 2.575963 3.762311 3.537511 4.607616 3.653436 4.629383 3.922183 4.554969 5.532079 1.787414 0.000000 2.775908 5.045334 7.231494 7.211711 3.619729 2.208907 4.542643 3.533944 4.181319 2.916787 3.486785 1.105597 4.392391 6.351909 4.446218 2.562988 5.214155 5.305972 3.757996 4.348836 3.902746 5.213164 2.438251 3.121029 3.215986 3.188885 4.574527 1.786769 1.788727 0.000000 2.731257 2.156601 4.186296 3.020129 3.806342 3.494086 4.610811 4.362317 5.186832 2.163093 5.034026 4.718181 1.114024 2.846761 3.616157 3.064404 4.263115 5.560627 5.204266 3.990534 5.868025 5.960255 2.481536 3.072911 5.662759 4.944087 5.772580 5.477771 5.331502 4.634058 0.000000 2.737058 2.169749 4.020182 2.787159 3.120944 4.055270 4.105272 4.847343 5.152923 2.180660 4.246399 5.186638 1.117410 2.700568 2.455759 4.100097 3.808649 4.798626 5.870920 4.613255 5.767800 5.951702 3.080487 2.538715 5.134451 4.161313 4.710318 5.657362 6.056382 5.053463 1.790050 0.000000 6.162562 2.487649 1.019190 3.255673 6.872135 7.121023 8.218986 8.427342 9.042316 4.739470 7.335285 7.636120 3.951727 2.048328 6.354493 6.784808 8.139689 8.889065 9.219047 8.355892 9.397514 9.997783 4.719453 4.552770 8.158717 6.604916 7.851643 8.319034 8.320568 6.907330 4.539431 4.411478 0.000000 6.947932 3.201349 1.019590 2.581389 7.673742 7.916818 8.842278 9.053986 9.722241 5.661287 8.399642 8.686285 4.480029 2.100130 7.050425 7.472134 8.547710 9.538943 9.875276 8.772515 10.243288 10.573017 5.732897 5.702365 9.268853 7.823859 8.876988 9.424741 9.329806 8.100090 4.784448 4.775179 1.741482 0.000000 6.228695 3.296903 2.548684 1.017734 6.689595 7.368681 7.563429 8.166229 8.631454 5.320098 7.697960 8.475994 3.835528 2.111373 5.882810 7.067991 7.037771 8.169437 9.114396 7.694561 9.328143 9.317593 5.793852 5.514793 8.649716 7.421420 8.017021 9.098836 9.215164 8.164663 4.018840 3.586625 3.543796 2.525371 0.000000 4.808286 2.689547 3.281268 1.016174 5.378912 5.857821 6.106245 6.530301 7.066437 4.132450 6.585570 7.102516 2.592429 2.094978 4.698418 5.541381 5.515028 6.820243 7.466445 5.990848 7.834851 7.709390 4.658042 4.598886 7.450053 6.468523 7.012847 7.744490 7.798896 6.950274 2.498520 2.341448 4.109102 3.562341 1.743805 0.000000 C10H22N4 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 0 176.13379999999995 AuxInfo=1/0/N:11,12,9,7,8,13,10,5,6,14,3,4,2,1/E:(1,2)(4,5)(8,9)(11,12)/CRV:10.3,13.2/rA:36NN2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s6;s2s10;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3234882 0.2707581 0.2644689 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= 40830 LenC2= 7548 LenP2D= 24864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -612.057953411664 -612.191053820339 -0.133100408674 -612.357693560685 -0.166639740347 -611.785214056126 0.572479504560 -612.353570703661 -0.568356647535 -612.423198732133 -0.069628028472 -612.423289342711 -0.000090610578 -612.423357395775 -0.000068053065 -612.423364929246 -0.000007533471 -612.423306999640 0.000057929607 -612.423307266125 -0.000000266485 -612.423307170750 0.000000095374 -612.423307345809 -0.000000175058 -612.423307353987 -0.000000008179 -612.423307354078 -0.000000000090 -612.423307354075 0.000000000002 -612.423307354094 -0.000000000019 -612.423307354 17 6.092334697118e+02 -3.318161192190e+03 1.149891337397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 4160749568 MDV= 4015777781 LenX= 4015777781 LenY= 4015743484 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= 17020 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024856. 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= 17020 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= 7.10D-15 1.00D-09 XBig12= 1.76D+02 7.30D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.00D+01 1.88D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.18D-01 4.46D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 4.19D-05 6.66D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 2.71D-09 8.25D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.61D-13 4.96D-08. 1 vectors produced by pass 6 Test12= 7.10D-15 1.00D-09 XBig12= 1.08D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.884 3.441 123.758 -2.726 4.549 117.646 253.464 13.885 202.654 -0.213 11.484 192.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.200S 2017-05-15T18:08:23.000+02:00 -14.00424 -13.99405 -13.96121 -13.94509 -9.98451 -9.91331 -9.91312 -9.89889 -9.89486 -9.88071 -9.87800 -9.87753 -9.86757 -9.86707 -0.87955 -0.81922 -0.78586 -0.77376 -0.70727 -0.69116 -0.64857 -0.61986 -0.59239 -0.56319 -0.53411 -0.53139 -0.51265 -0.48139 -0.47034 -0.44605 -0.43298 -0.41599 -0.40303 -0.40005 -0.38020 -0.37326 -0.36756 -0.36202 -0.34527 -0.33701 -0.32861 -0.32707 -0.32506 -0.31132 -0.30956 -0.29039 -0.27857 -0.27657 -0.26403 -0.25478 -0.25103 -0.21415 -0.18210 -0.17008 -0.13498 0.02333 0.05227 0.08233 0.08306 0.09673 0.10640 0.11306 0.11714 0.11910 0.13020 0.13155 0.13668 0.13834 0.14050 0.14435 0.15984 0.16537 0.16958 0.17862 0.18168 0.18429 0.19000 0.19627 0.19897 0.20279 0.21014 0.21426 0.21791 0.22530 0.23331 0.24169 0.25348 0.25726 0.26930 0.26960 0.28019 0.28401 0.29613 0.29930 0.31348 0.32727 0.32958 0.33432 0.35110 0.36503 0.36719 0.38246 0.38571 0.40292 0.40619 0.41821 0.42194 0.43306 0.44424 0.44717 0.45191 0.45994 0.46544 0.48107 0.48326 0.49160 0.49869 0.51180 0.52687 0.54134 0.55561 0.57272 0.58379 0.59151 0.59715 0.64262 0.68596 0.69871 0.72705 0.74683 0.77112 0.77627 0.84877 0.86168 0.89897 0.91159 0.91689 0.92697 0.94794 0.95508 0.97237 0.97984 0.98239 1.01351 1.02246 1.02614 1.04080 1.05244 1.07599 1.08643 1.10431 1.11319 1.12964 1.14604 1.16103 1.16286 1.17447 1.19220 1.21999 1.25102 1.25789 1.26700 1.30988 1.35162 1.38532 1.42001 1.45808 1.52244 1.53003 1.54166 22.39891 22.49302 22.56526 22.56934 22.60755 22.63916 22.67865 22.68584 22.69416 22.70334 31.43115 31.49787 31.56848 31.58273 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 N N N N 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 H H H H H H -0.125620 -0.093622 -0.634114 -0.656457 -0.048528 -0.079001 -0.394902 -0.390192 -0.436421 -0.396189 -0.718716 -0.716282 -0.445711 0.202225 0.195216 0.204701 0.200100 0.184971 0.185053 0.200297 0.197205 0.210948 0.217704 0.204049 0.212165 0.218235 0.210679 0.211868 0.210285 0.222944 0.207441 0.190967 0.317118 0.289560 0.306761 0.335265 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 N N N N C C C C C C C C C C -0.125620 -0.093622 -0.027437 -0.014432 0.146687 0.125700 -0.009830 -0.004842 -0.028268 0.025563 -0.077636 -0.071186 -0.047303 0.202225 0.00000 -7.68568736e-01 -6.26177026e-01 -4.85342230e-01 1.74883633e+02 3.44121063e+00 1.23757684e+02 -2.72578095e+00 4.54867569e+00 1.17646393e+02 -21.0826 -0.0008 -0.0006 -0.0005 5.4083 10.1097 18.3645 44.8394 51.8342 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 -4.6412 43.6660 51.4270 64.6580 121.3606 141.3627 156.1066 197.3864 206.2250 233.0963 245.7028 284.0887 291.3118 312.7722 340.2210 368.9244 398.1166 400.8963 408.5040 432.8683 438.9253 477.6481 508.2852 554.0057 558.7041 576.1140 644.3378 679.9833 702.4641 774.2992 801.6860 822.2529 850.3170 863.7281 894.2089 925.7048 930.4361 973.4361 994.4265 998.3420 1014.9697 1033.0445 1047.0215 1060.3659 1063.7657 1100.1562 1112.7743 1139.0921 1158.8118 1164.0414 1171.0941 1182.9341 1188.2127 1269.3071 1276.3329 1295.6572 1307.0095 1311.2070 1313.7756 1337.4287 1341.6982 1345.9729 1357.5371 1366.8796 1368.9822 1370.3361 1381.2087 1406.1789 1448.7383 1451.8894 1458.8017 1463.3637 1467.5559 1471.7690 1474.6902 1481.3616 1487.6111 1600.2122 1614.7800 1671.4488 2877.5848 2933.5408 2949.7135 2955.5727 2960.8315 2970.8677 2972.8460 2977.5058 2983.0540 2987.7625 3028.5512 3036.1705 3036.9948 3047.8110 3062.2615 3065.3889 3075.5912 3084.4932 3519.5228 3546.3481 3667.8955 3691.5895 3.6042 3.5442 3.5274 2.9110 3.2597 2.5199 3.4246 1.0779 3.2351 2.2594 1.1243 2.2067 2.3502 3.2369 2.3053 1.2075 1.7482 1.4645 1.9974 2.0948 1.2413 2.4589 2.5162 3.0666 1.7387 1.9982 2.4083 4.8116 2.5263 1.3595 1.8637 2.4360 1.4555 2.4773 5.1565 1.7474 1.6966 1.6369 1.9554 2.3113 1.5373 1.4718 2.4489 1.6641 2.5446 1.2938 2.1291 1.9298 1.9611 2.9114 1.5173 2.1035 1.3184 1.6192 1.2328 1.3177 1.2929 1.6089 1.3819 1.3888 1.4542 1.4098 1.3383 1.3020 1.2552 1.2946 1.2959 4.3218 1.0871 1.0801 1.0820 1.0579 1.0593 1.0715 1.0728 1.0601 1.0705 1.2271 1.2817 3.5870 1.0586 1.0929 1.0731 1.0783 1.0782 1.0360 1.0380 1.0602 1.0617 1.0668 1.0976 1.0981 1.1028 1.1033 1.0991 1.0981 1.1003 1.0990 1.0450 1.0452 1.1015 1.1028 0.0000 0.0040 0.0055 0.0072 0.0283 0.0297 0.0492 0.0247 0.0811 0.0723 0.0400 0.1049 0.1175 0.1866 0.1572 0.0968 0.1633 0.1387 0.1964 0.2313 0.1409 0.3305 0.3830 0.5545 0.3198 0.3908 0.5891 1.3108 0.7345 0.4802 0.7057 0.9704 0.6201 1.0889 2.4293 0.8822 0.8654 0.9139 1.1393 1.3573 0.9331 0.9254 1.5817 1.1024 1.6965 0.9226 1.5533 1.4753 1.5516 2.3243 1.2261 1.7343 1.0967 1.5370 1.1832 1.3033 1.3013 1.6298 1.4053 1.4637 1.5424 1.5048 1.4531 1.4332 1.3860 1.4323 1.4566 5.0350 1.3443 1.3415 1.3567 1.3348 1.3441 1.3675 1.3746 1.3706 1.3958 1.8513 1.9691 5.9043 5.1647 5.5411 5.5012 5.5497 5.5688 5.3875 5.4051 5.5378 5.5664 5.6107 5.9317 5.9640 5.9929 6.0381 6.0728 6.0797 6.1323 6.1604 7.6264 7.7445 8.7311 8.8545 2.5492 1.5642 1.2780 1.5098 1.4434 0.0888 1.2656 0.0886 1.3466 7.2456 0.3002 0.7434 3.6685 24.8255 0.0192 73.5738 31.6293 94.7161 33.3720 59.1496 118.9710 24.0212 7.0978 0.4975 171.4446 89.0199 16.4939 78.6717 3.8183 0.7537 3.0922 0.4405 0.9512 7.1453 6.2548 1.0366 9.6280 13.0751 8.2934 7.1185 9.8027 6.5732 17.2947 15.8318 15.6624 3.8453 18.0417 10.8841 19.5413 59.2185 6.5805 7.9289 5.5949 21.3509 4.2693 8.7146 24.7355 29.7526 12.3843 2.6035 3.7762 2.5978 3.9219 11.3927 2.6352 55.9421 9.9927 128.0896 3.7169 22.8970 9.5004 3.4071 10.9852 1.3312 7.5100 4.7488 19.9139 120.8715 94.2332 604.7788 75.0632 24.9916 35.6727 28.2358 40.0630 9.4598 58.8224 34.6375 92.2458 16.9343 53.1718 29.3906 30.6443 90.4308 90.3211 34.1902 20.3239 56.0258 18.6428 13.5849 18.5942 20.3961 7 7 7 7 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 1 1 1 1 1 1 0.00 0.04 -0.09 0.00 0.05 -0.10 0.02 0.04 0.03 -0.01 -0.17 0.22 -0.07 0.00 -0.09 0.08 0.04 0.02 -0.03 0.00 -0.05 0.10 0.05 0.05 0.03 0.00 0.05 0.00 0.07 -0.13 -0.16 -0.06 -0.04 0.04 -0.02 0.11 0.00 0.01 -0.07 0.01 -0.02 0.04 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