Gaussian 09 GINC-KIMIK2076 CBGUSER 000052961 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31526.inp" -scrdir="/scratch/" chk=000052961.chk nprocshared=4 mem=3GB #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 000052961 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 13 18 6 7 25 4 6 8 5 9 7 19 20 21 22 23 24 10 11 12 26 13 14 12 27 28 15 16 29 17 30 17 31 32 33 34 35 1.3635 1.4257 1.4674 1.4623 1.0197 1.4064 1.509 1.4013 1.5074 1.4007 1.5299 1.0974 1.0964 1.0972 1.0945 1.0956 1.0976 1.4513 1.3947 1.3946 1.0871 1.3937 1.3938 1.3932 1.0877 1.086 1.3949 1.3949 1.0875 1.3949 1.0867 1.3947 1.0861 1.0861 1.094 1.0949 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 4 4 6 3 3 5 4 4 4 7 7 19 2 2 2 3 3 21 2 2 2 5 5 23 3 3 10 4 4 12 8 8 13 8 8 12 9 9 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 33 33 34 1 2 2 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 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 18 18 18 18 7 25 25 6 8 8 5 9 9 7 19 20 19 20 20 3 21 22 21 22 22 5 23 24 23 24 24 10 11 11 12 26 26 13 14 14 12 27 27 11 28 28 10 15 15 16 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 116.9812 110.5035 109.0437 109.5347 120.479 119.5099 119.9441 120.19 119.6698 120.0811 112.6085 108.0891 109.8593 109.5372 108.8345 107.7981 113.6094 109.4171 106.1607 108.9529 110.5044 108.0359 110.2232 109.4706 110.2503 109.1412 110.7391 106.9466 121.9227 120.3672 117.7084 120.3208 120.3323 119.3469 120.7659 119.0721 120.1619 120.0644 121.1504 118.785 120.0477 119.9544 119.9979 121.3168 118.7677 119.9155 119.9187 121.0692 119.0121 120.0011 120.4251 119.5738 119.999 120.0076 119.9934 120.0038 120.0002 119.9959 108.9018 112.6569 108.4269 109.135 108.7358 108.9117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 7 7 7 25 25 25 6 6 6 25 25 25 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 10 10 4 4 26 26 8 8 14 14 8 8 13 13 8 8 27 27 1 1 10 10 10 10 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 15 33 34 35 3 21 22 3 21 22 5 23 24 5 23 24 5 9 5 9 2 21 22 2 21 22 10 11 10 11 7 19 20 7 19 20 12 26 12 26 2 23 24 2 23 24 2 23 24 13 14 13 14 12 27 12 27 11 28 11 28 1 15 1 15 16 29 16 29 9 28 9 28 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 90.0026 -90.0627 98.7896 -22.4344 -143.0497 50.6151 -71.384 172.2606 171.0623 49.0633 -67.2921 -65.5499 174.3922 57.0077 174.297 54.2391 -63.1454 4.0187 -178.7747 -178.9582 -1.7516 -19.8913 102.3649 -139.0848 163.0986 -74.6452 43.905 -178.2204 1.2884 -1.1812 178.3276 -17.9486 103.1905 -139.4309 164.8563 -74.0046 43.374 1.2398 -178.7583 178.4495 -1.5487 48.144 168.4005 -74.1259 -72.165 48.0915 165.5651 170.2073 -69.5362 47.9374 89.5329 -90.4781 -89.9885 90.0005 -0.296 179.572 179.2331 -0.8989 -0.2447 179.7806 179.7535 -0.2212 -0.0746 179.9914 179.9365 0.0026 -179.9931 0.0508 -0.0041 -179.9601 -0.2322 179.7425 179.8967 -0.1285 -179.9344 0.0068 0.0012 179.9424 0.0017 -179.9779 179.9587 -0.021 -0.0035 179.983 -179.9452 0.0413 0.002 -179.9845 179.9817 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9401 LenP2D= 31177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00477 0.00712 0.01032 0.01146 0.01380 0.01609 0.01684 0.01940 0.02005 0.02082 0.02125 0.02142 0.02158 0.02158 0.02161 0.02162 0.02166 0.02169 0.02171 0.02190 0.02328 0.02553 0.03330 0.04011 0.04674 0.05052 0.05609 0.06238 0.06850 0.07756 0.08774 0.09321 0.09404 0.09959 0.10144 0.10744 0.11888 0.12204 0.15674 0.15867 0.15983 0.15995 0.16000 0.16001 0.16019 0.16052 0.16137 0.16404 0.17992 0.19355 0.21827 0.22139 0.22430 0.22589 0.23664 0.24095 0.24375 0.24478 0.25040 0.26215 0.28566 0.30300 0.31122 0.32266 0.33825 0.34000 0.34074 0.34165 0.34227 0.34274 0.34360 0.34430 0.34464 0.34797 0.35091 0.35123 0.35168 0.35232 0.35270 0.35273 0.35545 0.36162 0.38116 0.39620 0.41033 0.42333 0.42511 0.44127 0.44219 0.45415 0.46127 0.46412 0.46511 0.46687 0.48145 0.49356 0.49899 0.51394 RFO step: Lambda=-1.35209638D-07. 1 2 3 0.00115815 0.00000167 0.00000000 0.00000077 0.00000026 0.00000026 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 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 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 2.68308 2.79055 2.79669 2.79163 1.94118 2.69089 2.88380 2.70143 2.88347 2.67914 2.90937 2.09299 2.09360 2.11116 2.09034 2.08791 2.11642 2.83670 2.68084 2.66287 2.07398 2.69540 2.68637 2.66695 2.07130 2.07040 2.67072 2.66819 2.07139 2.66727 2.06887 2.67209 2.06989 2.07047 2.09272 2.08788 2.08034 2.02127 1.96211 1.94897 1.97219 2.09930 2.08422 2.09964 2.11445 2.08903 2.07955 1.95480 1.90151 1.91700 1.89038 1.92650 1.87139 1.94785 1.96979 1.89479 1.88145 1.90747 1.85984 1.88176 1.90446 1.96543 1.92376 1.90952 1.87915 2.12994 2.08917 2.06321 2.11195 2.07718 2.09402 2.15614 2.07888 2.04817 2.10770 2.07666 2.09867 2.08374 2.10158 2.09785 2.13477 2.03272 2.11480 2.12611 2.06300 2.09362 2.09914 2.06202 2.12201 2.09003 2.09306 2.10004 2.08739 2.09372 2.10204 1.92361 1.94753 1.83916 1.91646 1.91733 1.91845 1.18013 -2.00620 1.06724 -1.06684 3.13485 0.89885 -1.22320 3.00227 3.13675 1.01469 -1.04302 -1.20427 2.98950 0.90396 2.85329 0.76387 -1.32167 0.00064 3.12283 -3.13410 -0.01192 -0.28208 1.89034 -2.37806 2.85260 -1.25816 0.75662 3.12996 0.03385 -0.00478 -3.10089 -0.29291 1.79801 -2.44016 2.86799 -1.32428 0.72074 -0.01392 3.13624 3.10866 -0.02436 0.85338 2.93054 -1.28950 -1.24403 0.83312 2.89626 2.99526 -1.21077 0.85237 1.11118 -2.03039 -2.07524 1.06637 -0.03064 3.12991 -3.12848 0.03208 0.01751 -3.13154 -3.13274 0.00139 -0.00670 -3.10149 3.13487 0.04008 3.11027 0.00125 -0.03130 -3.14033 0.00497 -3.12918 3.12736 -0.00678 -3.11718 0.02989 -0.01977 3.12730 0.00197 -3.12760 3.11044 -0.01914 -0.01088 3.13974 3.12505 -0.00752 0.01965 -3.13101 -3.13401 -0.00148 -0.00003 -0.00001 -0.00008 -0.00010 -0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00008 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00001 -0.00002 0.00060 -0.00047 -0.00014 0.00006 0.00006 -0.00012 0.00012 0.00000 -0.00012 -0.00007 0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00024 0.00024 -0.00004 0.00012 -0.00005 -0.00004 -0.00266 -0.00293 0.00340 0.00326 0.00320 -0.00096 -0.00099 -0.00097 0.00015 0.00013 0.00015 0.00024 0.00017 0.00025 -0.00095 -0.00102 -0.00094 0.00035 0.00022 0.00027 0.00015 0.00073 0.00082 0.00061 0.00081 0.00090 0.00069 -0.00024 -0.00004 -0.00031 -0.00012 -0.00102 -0.00135 -0.00112 -0.00090 -0.00123 -0.00099 -0.00011 -0.00006 -0.00023 -0.00019 0.00066 0.00077 0.00057 0.00092 0.00104 0.00084 0.00071 0.00082 0.00062 -0.00058 0.00017 -0.00078 -0.00003 -0.00011 -0.00002 0.00008 0.00017 -0.00004 0.00003 -0.00009 -0.00002 0.00089 0.00118 0.00016 0.00045 -0.00091 -0.00070 -0.00021 0.00000 0.00015 0.00008 0.00007 0.00000 -0.00009 0.00012 -0.00033 -0.00013 -0.00015 -0.00005 -0.00036 -0.00026 -0.00004 0.00007 -0.00025 -0.00014 0.00028 0.00016 0.00018 0.00006 2.68296 2.79072 2.79636 2.79133 1.94103 2.69093 2.88383 2.70136 2.88350 2.67909 2.90936 2.09298 2.09352 2.11117 2.09037 2.08791 2.11643 2.83666 2.68088 2.66292 2.07395 2.69535 2.68645 2.66690 2.07129 2.07039 2.67080 2.66814 2.07136 2.66718 2.06886 2.67212 2.06989 2.07045 2.09269 2.08775 2.08032 2.02175 1.96249 1.94939 1.97252 2.09937 2.08430 2.09949 2.11435 2.08901 2.07966 1.95464 1.90146 1.91706 1.89022 1.92663 1.87158 1.94799 1.96984 1.89488 1.88137 1.90735 1.85975 1.88176 1.90455 1.96551 1.92377 1.90948 1.87900 2.12997 2.08909 2.06325 2.11190 2.07725 2.09400 2.15654 2.07844 2.04820 2.10773 2.07678 2.09852 2.08377 2.10157 2.09782 2.13537 2.03225 2.11466 2.12617 2.06306 2.09349 2.09926 2.06202 2.12190 2.08996 2.09307 2.10009 2.08739 2.09370 2.10206 1.92336 1.94777 1.83912 1.91658 1.91728 1.91841 1.17747 -2.00913 1.07065 -1.06358 3.13805 0.89789 -1.22419 3.00130 3.13690 1.01482 -1.04287 -1.20403 2.98967 0.90421 2.85234 0.76286 -1.32260 0.00099 3.12305 -3.13383 -0.01177 -0.28135 1.89116 -2.37745 2.85341 -1.25726 0.75731 3.12972 0.03381 -0.00510 -3.10101 -0.29393 1.79666 -2.44127 2.86709 -1.32551 0.71975 -0.01403 3.13618 3.10843 -0.02455 0.85404 2.93131 -1.28893 -1.24311 0.83416 2.89710 2.99596 -1.20995 0.85299 1.11060 -2.03022 -2.07603 1.06634 -0.03075 3.12989 -3.12840 0.03224 0.01747 -3.13152 -3.13282 0.00137 -0.00580 -3.10031 3.13503 0.04052 3.10936 0.00055 -0.03150 -3.14032 0.00512 -3.12909 3.12743 -0.00679 -3.11727 0.03001 -0.02010 3.12717 0.00182 -3.12766 3.11007 -0.01940 -0.01091 3.13981 3.12480 -0.00766 0.01993 -3.13084 -3.13384 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.005084 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.757732e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 13 18 6 7 25 4 6 8 5 9 7 19 20 21 22 23 24 10 11 12 26 13 14 12 27 28 15 16 29 17 30 17 31 32 33 34 35 1.4198 1.4767 1.4799 1.4773 1.0272 1.424 1.526 1.4295 1.5259 1.4177 1.5396 1.1076 1.1079 1.1172 1.1062 1.1049 1.12 1.5011 1.4186 1.4091 1.0975 1.4263 1.4216 1.4113 1.0961 1.0956 1.4133 1.4119 1.0961 1.4115 1.0948 1.414 1.0953 1.0956 1.1074 1.1049 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 7 4 4 6 3 3 5 4 4 4 7 7 19 2 2 2 3 3 21 2 2 2 5 5 23 3 3 10 4 4 12 8 8 13 8 8 12 9 9 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 33 33 34 1 2 2 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 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 18 18 18 18 7 25 25 6 8 8 5 9 9 7 19 20 19 20 20 3 21 22 21 22 22 5 23 24 23 24 24 10 11 11 12 26 26 13 14 14 12 27 27 11 28 28 10 15 15 16 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 115.8101 112.4205 111.6677 112.9984 120.2813 119.4168 120.3007 121.149 119.6925 119.1493 112.002 108.9483 109.836 108.3107 110.3802 107.2229 111.6036 112.8607 108.5635 107.7992 109.2899 106.5611 107.8167 109.1174 112.6109 110.2231 109.4072 107.6675 122.0367 119.7006 118.2131 121.0059 119.0139 119.9784 123.5375 119.111 117.3515 120.7624 118.984 120.2447 119.3893 120.4116 120.1977 122.3135 116.4664 121.1693 121.8174 118.201 119.9554 120.2719 118.145 121.5824 119.7499 119.9233 120.3233 119.5989 119.9612 120.4379 110.2145 111.5854 105.3762 109.8052 109.8548 109.9188 -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 = -0.0001|-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 = 0.0001|-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 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 18 18 13 13 13 7 7 7 25 25 25 6 6 6 25 25 25 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 10 10 4 4 26 26 8 8 14 14 8 8 13 13 8 8 27 27 1 1 10 10 10 10 29 29 13 13 30 30 14 14 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 15 33 34 35 3 21 22 3 21 22 5 23 24 5 23 24 5 9 5 9 2 21 22 2 21 22 10 11 10 11 7 19 20 7 19 20 12 26 12 26 2 23 24 2 23 24 2 23 24 13 14 13 14 12 27 12 27 11 28 11 28 1 15 1 15 16 29 16 29 9 28 9 28 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 67.6162 -114.9466 61.1485 -61.1257 179.6137 51.5005 -70.0844 172.0175 179.7224 58.1375 -59.7606 -68.9994 171.2858 51.7931 163.4816 43.7668 -75.7259 0.0369 178.9251 -179.5709 -0.6827 -16.1622 108.3086 -136.253 163.4421 -72.0871 43.3513 179.3336 1.9396 -0.2741 -177.6681 -16.7823 103.0185 -139.8107 164.3235 -75.8757 41.2951 -0.7977 179.6936 178.1128 -1.3959 48.8953 167.9076 -73.883 -71.2779 47.7343 165.9437 171.6155 -69.3723 48.8371 63.666 -116.3326 -118.9028 61.0986 -1.7554 179.3309 -179.2484 1.8378 1.0034 -179.4243 -179.4926 0.0797 -0.3838 -177.7024 179.6149 2.2962 178.2055 0.0713 -1.7932 -179.9274 0.2846 -179.2886 179.1847 -0.3886 -178.6013 1.7124 -1.1327 179.1811 0.1128 -179.1985 178.2149 -1.0965 -0.6232 179.8936 179.0521 -0.4311 1.1258 -179.3936 -179.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.159334 0.000000 3.503496 2.490841 0.000000 4.505584 2.847562 1.406373 0.000000 5.609529 2.454677 2.526353 1.507442 0.000000 3.782359 1.467435 1.509034 2.531401 2.931259 0.000000 5.522802 1.462286 2.839273 2.527065 1.529875 2.407249 0.000000 2.846028 3.771639 1.401274 2.425470 3.809375 2.520268 4.231078 0.000000 4.920738 4.238692 2.426947 1.400704 2.520120 3.813981 3.820366 2.790205 0.000000 2.403561 4.345871 2.494139 3.770576 5.020466 2.923047 5.118696 1.451341 4.240653 0.000000 3.467951 4.903848 2.425856 2.799304 4.306421 3.805366 5.103380 1.394702 2.414856 2.435973 0.000000 4.481635 5.090662 2.801071 2.424672 3.804118 4.309700 4.939226 2.415185 1.394557 3.723203 1.393209 0.000000 1.363509 4.996031 3.356469 4.601666 5.775184 3.533354 5.679594 2.473513 5.087295 1.393721 3.296955 4.554582 0.000000 3.670399 4.813346 3.340208 4.598638 5.762445 3.551018 5.832253 2.452518 5.075240 1.393776 3.274269 4.535836 2.416010 0.000000 2.373941 5.944446 4.611621 5.924207 7.038536 4.528090 6.794185 3.748559 6.449147 2.413992 4.540032 5.862563 1.394906 2.789690 0.000000 4.153082 5.791766 4.599823 5.921875 7.028099 4.541900 6.922307 3.734777 6.439667 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0.91086 0.79972 0.92214 0.09825 0.19284 0.18164 1.17434 0.81398 0.75199 0.53372 0.90300 0.80937 0.92795 0.12438 0.18774 0.14952 1.17437 0.81412 0.75366 0.51657 0.90380 0.80525 0.92053 0.03008 0.22205 0.10948 1.17438 0.81411 0.75509 0.51846 0.92106 0.80064 0.90433 0.14739 0.20356 -0.02098 1.17431 0.81430 0.74964 0.66604 0.97254 0.71132 0.97573 0.21101 0.06471 0.18462 0.51401 0.24664 0.51630 0.27484 0.51853 0.25314 0.51938 0.22536 0.52145 0.25533 0.52152 0.28323 0.51455 0.22171 0.52113 0.23897 0.52092 0.22736 0.52179 0.24784 0.51851 0.22079 0.51692 0.23357 0.52061 0.24635 0.52049 0.24830 0.51980 0.26166 0.51833 0.26433 0.51767 0.24195 0.6082 0.8145 -0.7927 1.2891 -94.6359 -97.7509 -105.6222 -0.2058 3.1670 1.0432 4.7004 1.5854 -6.2858 -0.2058 3.1670 1.0432 11.4801 13.9651 13.2621 3.8309 -3.8326 -12.9073 13.0041 -0.9162 -9.9392 -22.9507 -3463.1383 -1317.9840 -808.3885 -106.5107 -21.0488 -0.9426 53.7659 7.9748 -32.3532 -822.2511 -733.3981 -343.6012 0.7388 16.7234 -5.2596 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522404 0.000000 3.322152 2.486379 0.000000 4.486889 2.816631 1.423956 0.000000 5.403498 2.438112 2.569770 1.525868 0.000000 3.181121 1.479944 1.526040 2.558890 2.982758 0.000000 5.023620 1.477268 2.872790 2.541408 1.539574 2.457692 0.000000 3.015103 3.803782 1.429538 2.463907 3.873937 2.563925 4.293091 0.000000 5.214750 4.223141 2.457162 1.417740 2.538833 3.858001 3.843980 2.828430 0.000000 2.493085 4.428838 2.563898 3.856320 5.133594 2.996115 5.228896 1.501118 4.328616 0.000000 4.051493 4.928040 2.462870 2.832138 4.357419 3.862995 5.161558 1.418638 2.435003 2.505870 0.000000 5.048956 5.103771 2.849169 2.460456 3.845232 4.374967 4.989727 2.460151 1.409128 3.814675 1.411289 0.000000 1.419826 4.743173 3.300122 4.639996 5.747412 3.276927 5.526445 2.579470 5.273011 1.426345 3.629513 4.875753 0.000000 3.757803 5.311825 3.613159 4.818320 6.102990 3.997673 6.277754 2.520028 5.149682 1.421567 3.131049 4.462717 2.432799 0.000000 2.408705 5.775044 4.616173 5.996896 7.057828 4.371461 6.711877 3.869708 6.640717 2.473557 4.839784 6.164557 1.413282 2.811896 0.000000 4.240162 6.259912 4.850389 6.139758 7.355711 4.944217 7.350985 3.833183 6.544010 2.476060 4.476453 5.841564 2.822359 1.411948 2.441967 0.000000 3.715310 6.457052 5.259100 6.639982 7.770571 5.096121 7.537027 4.363115 7.188477 2.863137 5.188516 6.576728 2.449641 2.444260 1.411459 1.414008 0.000000 1.476695 5.298784 3.706905 4.545310 5.554514 4.043993 5.443585 3.264969 4.948725 3.159389 3.845494 4.660471 2.454028 4.455756 3.469421 5.091029 4.693191 0.000000 6.254596 2.758211 3.167473 2.156964 1.107561 3.526377 2.160649 4.407368 2.938295 5.650578 4.815424 4.228714 6.420599 6.423165 7.677008 7.684135 8.238758 6.506693 0.000000 5.951331 3.405669 3.387120 2.168627 1.107885 3.917882 2.187622 4.571033 2.720402 5.905544 4.842403 4.096577 6.454394 6.951078 7.811427 8.231333 8.608630 5.862754 1.783460 0.000000 2.395636 2.173235 2.149226 3.185982 3.591416 1.117177 2.846808 2.923885 4.414960 3.101369 4.239962 4.848059 2.891758 4.293014 3.952653 5.078946 4.934047 3.331392 4.336945 4.338495 0.000000 3.384692 2.110962 2.160481 3.356556 3.886172 1.106162 3.396942 2.750570 4.536903 2.726138 4.111041 4.844657 3.067627 3.413193 3.910639 4.197859 4.404331 4.488076 4.223664 4.896774 1.782180 0.000000 6.034970 2.114751 3.931571 3.487204 2.183358 3.400294 1.104875 5.359960 4.696583 6.272579 6.201153 5.934171 6.553083 7.260838 7.680396 8.301013 8.483584 6.487420 2.421689 2.592012 3.782741 4.213477 0.000000 4.569435 2.169984 3.115510 2.907697 2.184141 2.702445 1.119960 4.420232 4.122467 5.282641 5.295496 5.181267 5.338360 6.492476 6.531351 7.512577 7.526008 4.850302 3.079361 2.455381 2.640822 3.751180 1.796148 0.000000 4.855189 1.027231 3.390437 3.836096 3.349783 2.089990 2.103167 4.611887 5.246859 4.999011 5.830884 6.100327 5.113354 5.827230 5.968981 6.601747 6.657991 5.793576 3.600602 4.234688 2.488465 2.427513 2.361754 2.610243 0.000000 6.201759 4.837559 3.446280 2.173443 2.719108 4.730571 4.195346 3.925872 1.097501 5.426083 3.431731 2.176157 6.347470 6.219968 7.725363 7.621356 8.285699 5.838999 2.955688 2.534033 5.289911 5.470010 4.868533 4.497410 5.848585 0.000000 4.380308 5.905377 3.450717 3.928175 5.453500 4.734435 6.223022 2.172758 3.431825 2.684454 1.096084 2.179783 3.762927 2.978378 4.771391 4.175940 4.947560 4.091483 5.889370 5.917769 5.023592 4.829617 7.273643 6.315145 6.760381 4.342566 0.000000 5.948603 6.164953 3.944773 3.453043 4.717294 5.470527 5.968311 3.452007 2.179224 4.684287 2.178884 1.095606 5.749407 5.183725 6.982101 6.520419 7.319369 5.397100 5.021454 4.811230 5.923937 5.917682 6.865344 6.145364 7.170952 2.512133 2.514461 0.000000 4.650220 5.506257 3.747433 4.737459 6.040537 4.349971 6.427849 2.692119 4.889260 2.166814 2.965515 4.141969 3.423349 1.096132 3.907887 2.177314 3.438056 5.215599 6.203404 6.892967 4.867847 3.793247 7.371453 6.788044 6.113871 5.893647 2.791842 4.760772 0.000000 2.580862 6.275177 5.343843 6.698546 7.654566 4.939699 7.152658 4.734873 7.406364 3.448957 5.725207 7.000502 2.157695 3.906226 1.094800 3.445913 2.193031 3.607245 8.350090 8.352712 4.311520 4.568100 8.081739 6.836456 6.350821 8.467374 5.680624 7.823348 5.002157 0.000000 5.335438 7.064885 5.715285 6.941100 8.154039 5.833003 8.208946 4.695881 7.268984 3.462065 5.188215 6.506092 3.917663 2.176314 3.437826 1.095341 2.182458 6.157707 8.375775 9.059405 6.069298 5.007849 9.121994 8.457182 7.390260 8.316000 4.788359 7.096319 2.505740 4.360200 0.000000 4.584411 7.374892 6.327185 7.718693 8.813618 6.061940 8.504622 5.458566 8.283545 3.958731 6.259928 7.655387 3.441318 3.440666 2.176531 2.183933 1.095643 5.564809 9.268544 9.664434 5.852366 5.315253 9.416991 8.478417 7.480208 9.380667 5.956326 8.370742 4.348293 2.532074 2.522080 0.000000 2.130056 6.331346 4.620593 5.488559 6.592829 5.009820 6.538114 3.916573 5.734877 3.550699 4.298691 5.220859 2.751350 4.640386 3.426095 5.072918 4.568158 1.107422 7.518579 6.889923 4.322299 5.314144 7.588671 5.957583 6.807375 6.628713 4.264853 5.819984 5.449208 3.460289 6.088466 5.327335 0.000000 2.145176 5.063826 3.121248 3.763036 4.908950 3.853297 5.086193 2.608917 3.958131 2.947233 2.924242 3.605934 2.770865 4.249329 4.004710 5.142769 5.047325 1.104857 5.832320 5.166263 3.397788 4.394165 6.164071 4.603523 5.728042 4.833266 3.260621 4.312082 4.811377 4.386344 6.163356 6.020281 1.810033 0.000000 2.062677 5.419201 4.192615 4.853726 5.618869 4.361340 5.358198 4.069116 5.341451 4.120678 4.673095 5.276793 3.342242 5.467645 4.280172 6.092310 5.597341 1.100867 6.653699 5.788221 3.495694 4.964889 6.322486 4.575372 5.836022 6.114473 5.038569 6.011440 6.220380 4.215664 7.174029 6.413910 1.807321 1.805928 0.000000 0.6881053 0.3082493 0.2761962 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9406 LenP2D= 31132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.25D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.553601116302 -748.653231897401 -0.099630781099 -748.817468540479 -0.164236643077 -748.822190873265 -0.004722332786 -748.829340934163 -0.007150060899 -748.830099615017 -0.000758680854 -748.830116941541 -0.000017326524 -748.830126881940 -0.000009940399 -748.829997517536 0.000129364404 -748.829998130434 -0.000000612897 -748.829998061417 0.000000069017 -748.829998224295 -0.000000162878 -748.829998230238 -0.000000005944 -748.829998230536 -0.000000000297 -748.829998230602 -0.000000000066 -748.829998230593 0.000000000009 -748.829998231 16 7.462095949807e+02 -4.325892289334e+03 1.539365407289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39269876e-01 3.20453396e-01 -3.11877281e-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 8 7 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 1 -0.023986416 -0.009672165 -0.023400211 -0.006164945 0.000518320 0.008216918 -0.004802620 -0.006960526 -0.004856195 -0.005020870 -0.005407088 0.001232571 0.000191976 -0.001400660 -0.003607216 0.001570911 -0.007008968 0.006494386 -0.009311047 -0.001364638 0.003051625 -0.007414139 0.009258340 -0.000665917 -0.004134569 0.004023449 -0.000151988 -0.003245525 -0.005022712 0.005926816 0.001098780 0.010830405 0.003764871 -0.004895183 0.010740609 0.003649790 0.019252926 -0.009275961 0.008808153 0.005567843 -0.006571641 0.009589929 0.012285502 -0.003119542 -0.005543634 0.005121157 -0.005805691 0.011434891 0.010138080 -0.004690777 -0.001324315 0.002430041 0.017351842 -0.006655291 -0.004399979 -0.003270877 0.004131559 -0.005662885 0.004086668 -0.002222706 0.010101466 0.004397351 -0.011320422 0.008595754 0.000113354 0.002228727 -0.005004791 -0.004589249 0.000113828 0.000706608 0.007954364 -0.013212436 0.000997255 -0.010425713 0.000949711 -0.006914418 0.001457387 -0.000635653 0.006217395 0.000239019 0.001276303 -0.000760173 0.006559231 0.002136337 -0.005653351 0.001286110 0.002649859 0.000974471 0.001598141 -0.006413754 0.002622620 -0.002839043 0.005465944 0.006196554 -0.002585456 -0.000520542 0.008090624 0.004439805 -0.004768664 0.000665416 0.002941665 0.006631058 -0.005454467 0.002214646 -0.002454333 0.023986416 0.006976982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.850633323330 -748.850657016556 -0.000023693226 -748.850655656550 0.000001360006 -748.850657504959 -0.000001848409 -748.850657536607 -0.000000031647 -748.850657557846 -0.000000021239 -748.850657558853 -0.000000001007 -748.850657558913 -0.000000000059 -748.850657558875 0.000000000038 -748.850657559 9 7.449657233580e+02 -4.300321891310e+03 1.527364699997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13232 0.85942 0.93726 0.92540 1.30031 1.03332 1.09578 0.44450 0.26956 0.31527 1.15935 0.83103 0.83139 0.76467 0.92380 0.93341 1.18709 0.10390 0.15005 0.42679 1.17438 0.81366 0.75008 0.47156 0.91083 0.87386 0.79467 -0.03040 0.00438 0.15839 1.17439 0.81385 0.75349 0.41839 0.90194 0.88046 0.79724 -0.13671 -0.04235 0.13050 1.17425 0.81415 0.72470 0.63832 0.88470 0.89699 0.89816 0.17299 0.13099 0.15783 1.17426 0.81412 0.72460 0.69717 0.84179 0.86998 0.94367 0.09151 0.15176 0.23471 1.17434 0.81425 0.72942 0.63990 0.86292 0.87505 0.88827 0.13007 0.15324 0.17397 1.17433 0.81381 0.74622 0.47381 0.89326 0.88904 0.82331 -0.14204 -0.05657 0.16997 1.17438 0.81402 0.75006 0.56779 0.92948 0.88419 0.80177 0.17913 0.10429 0.20076 1.17433 0.81379 0.74683 0.47390 0.88858 0.80653 0.91185 -0.05724 0.21132 -0.17262 1.17438 0.81401 0.75028 0.55690 0.93008 0.88082 0.80492 0.15835 0.12106 0.23200 1.17440 0.81414 0.75244 0.52623 0.91235 0.89602 0.80286 -0.02350 0.17402 0.22247 1.17446 0.81381 0.76574 0.39237 0.89232 0.83508 0.79642 -0.00125 0.15476 0.03439 1.17441 0.81397 0.75311 0.55907 0.89827 0.78072 0.92699 0.08920 0.20765 0.17304 1.17438 0.81403 0.75147 0.55062 0.88427 0.79332 0.94116 0.11775 0.21361 0.11478 1.17440 0.81415 0.75277 0.53070 0.89307 0.78633 0.92977 0.06138 0.21786 0.09133 1.17442 0.81415 0.75502 0.53407 0.91055 0.78287 0.90948 0.15424 0.22956 -0.04649 1.17438 0.81429 0.74655 0.69695 0.96072 0.70438 0.95982 0.19442 0.07317 0.20118 0.50991 0.25432 0.51224 0.28412 0.50717 0.24347 0.51330 0.24621 0.51712 0.26647 0.51223 0.29987 0.50728 0.22557 0.51650 0.25126 0.51608 0.23300 0.51647 0.25765 0.51499 0.23413 0.51177 0.23712 0.51575 0.25630 0.51573 0.25525 0.51289 0.26930 0.51138 0.24177 0.51391 0.25621 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 O N 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 H -0.313143 -0.311491 0.078574 0.308790 -0.493073 -0.543568 -0.441419 0.214850 -0.405875 0.202717 -0.422787 -0.251425 0.141888 -0.376420 -0.355388 -0.251778 -0.217872 -0.525856 0.235773 0.203645 0.249360 0.240491 0.216409 0.187908 0.267155 0.232240 0.250920 0.225877 0.250872 0.251110 0.227955 0.229021 0.217804 0.246854 0.229884 0.00000 5.21468411e-02 3.74700212e-01 -3.39900417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1325 0.9524 -0.8639 1.2927 -95.9296 -101.3914 -102.4456 -1.8644 4.7689 1.8265 3.9926 -1.4692 -2.5234 -1.8644 4.7689 1.8265 0.9249 6.1895 1.8229 -5.5991 -10.2421 -5.4932 8.6427 7.1719 -8.5496 -18.6017 -3507.6182 -1097.6113 -1052.8893 -23.7638 -78.3402 110.6564 -55.2802 -62.0972 -152.6352 -799.1429 -777.9652 -338.3703 -27.1912 -30.1691 35.0404 0 -748.8506576 5.895E-9 3.579E-5 2.9684105,-1.0922961,-1.8761144,-1.3861077,3.5455966,1.3579331 C01 [X(C16H17N1O1)] 0.0521468 0.3747002 -0.3399004 @ 0.000100339 0.000036415 0.000030626 0.000018471 0.000077313 -0.000117934 0.000009636 0.000049907 0.000024408 -0.000013351 0.000052160 0.000017192 -0.000038990 0.000004354 -0.000023463 -0.000082644 -0.000061639 0.000004189 0.000099521 -0.000089558 0.000117127 0.000014904 -0.000118945 -0.000016451 -0.000036868 -0.000040246 -0.000030819 0.000019455 0.000041238 -0.000064728 -0.000029853 0.000014738 0.000022810 0.000055360 0.000000909 0.000007382 -0.000083604 -0.000004469 -0.000006137 0.000000096 0.000007595 0.000034281 -0.000009848 -0.000018585 0.000013292 -0.000026750 0.000010504 0.000025935 0.000001524 -0.000002559 -0.000038317 -0.000035781 -0.000028123 0.000021940 0.000013585 -0.000008402 -0.000001343 0.000015174 -0.000011539 -0.000004003 0.000010083 0.000002928 0.000000792 0.000012809 0.000007391 0.000012065 -0.000012499 0.000010607 -0.000021583 -0.000011691 0.000011713 -0.000026809 -0.000009757 0.000032601 0.000024388 0.000007131 0.000003874 0.000003482 -0.000012579 0.000012000 0.000005544 -0.000002706 -0.000001938 0.000000550 0.000011226 -0.000011329 0.000002891 0.000015179 -0.000001368 0.000010944 -0.000001196 0.000003656 0.000002027 -0.000004385 0.000000566 0.000001369 0.000002150 -0.000005754 -0.000016773 0.000014271 0.000004100 -0.000021185 -0.000008412 0.000019885 0.000006309 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052961 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11779.inp" -scrdir="/scratch/" chk=000052961-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052961 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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| 0.000276 0.000069 0.173313 0.029276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.1408418140 214 500 214 64 64 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 35 35 35 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522404 0.000000 3.322152 2.486379 0.000000 4.486889 2.816631 1.423956 0.000000 5.403498 2.438112 2.569770 1.525867 0.000000 3.181121 1.479944 1.526041 2.558890 2.982757 0.000000 5.023620 1.477268 2.872790 2.541408 1.539573 2.457691 0.000000 3.015103 3.803782 1.429538 2.463908 3.873937 2.563925 4.293091 0.000000 5.214750 4.223141 2.457162 1.417740 2.538834 3.858001 3.843980 2.828430 0.000000 2.493085 4.428838 2.563899 3.856321 5.133594 2.996116 5.228897 1.501118 4.328616 0.000000 4.051493 4.928040 2.462870 2.832138 4.357419 3.862995 5.161558 1.418638 2.435002 2.505870 0.000000 5.048956 5.103771 2.849169 2.460456 3.845232 4.374967 4.989727 2.460151 1.409127 3.814675 1.411289 0.000000 1.419826 4.743172 3.300122 4.639997 5.747411 3.276927 5.526444 2.579469 5.273011 1.426345 3.629513 4.875753 0.000000 3.757803 5.311825 3.613159 4.818321 6.102990 3.997674 6.277755 2.520029 5.149682 1.421567 3.131049 4.462718 2.432799 0.000000 2.408705 5.775044 4.616173 5.996897 7.057828 4.371461 6.711877 3.869707 6.640717 2.473557 4.839783 6.164557 1.413282 2.811896 0.000000 4.240162 6.259911 4.850389 6.139758 7.355710 4.944217 7.350985 3.833182 6.544009 2.476059 4.476453 5.841564 2.822359 1.411947 2.441966 0.000000 3.715310 6.457052 5.259100 6.639982 7.770571 5.096121 7.537027 4.363115 7.188476 2.863137 5.188516 6.576728 2.449641 2.444259 1.411459 1.414008 0.000000 1.476695 5.298783 3.706905 4.545310 5.554514 4.043992 5.443584 3.264968 4.948725 3.159389 3.845493 4.660471 2.454027 4.455756 3.469421 5.091028 4.693191 0.000000 6.254596 2.758211 3.167473 2.156964 1.107561 3.526377 2.160649 4.407368 2.938295 5.650578 4.815424 4.228714 6.420599 6.423166 7.677008 7.684135 8.238757 6.506693 0.000000 5.951331 3.405669 3.387120 2.168627 1.107886 3.917882 2.187622 4.571034 2.720403 5.905545 4.842403 4.096578 6.454394 6.951079 7.811427 8.231333 8.608630 5.862754 1.783461 0.000000 2.395637 2.173234 2.149226 3.185982 3.591415 1.117176 2.846808 2.923885 4.414960 3.101370 4.239962 4.848059 2.891758 4.293014 3.952653 5.078945 4.934048 3.331392 4.336944 4.338495 0.000000 3.384692 2.110962 2.160482 3.356556 3.886171 1.106163 3.396942 2.750570 4.536903 2.726139 4.111041 4.844657 3.067627 3.413193 3.910639 4.197858 4.404332 4.488076 4.223664 4.896774 1.782180 0.000000 6.034970 2.114751 3.931571 3.487203 2.183358 3.400293 1.104874 5.359960 4.696583 6.272579 6.201153 5.934171 6.553083 7.260839 7.680396 8.301012 8.483584 6.487419 2.421689 2.592012 3.782740 4.213477 0.000000 4.569435 2.169983 3.115510 2.907697 2.184140 2.702444 1.119959 4.420232 4.122467 5.282640 5.295496 5.181267 5.338359 6.492476 6.531350 7.512576 7.526008 4.850302 3.079361 2.455381 2.640822 3.751179 1.796148 0.000000 4.855188 1.027231 3.390436 3.836096 3.349782 2.089989 2.103166 4.611887 5.246858 4.999011 5.830883 6.100327 5.113353 5.827230 5.968981 6.601747 6.657991 5.793575 3.600601 4.234687 2.488465 2.427513 2.361753 2.610242 0.000000 6.201759 4.837559 3.446280 2.173443 2.719108 4.730571 4.195347 3.925872 1.097501 5.426084 3.431732 2.176157 6.347470 6.219968 7.725363 7.621356 8.285699 5.838998 2.955689 2.534033 5.289911 5.470011 4.868533 4.497410 5.848585 0.000000 4.380309 5.905377 3.450717 3.928175 5.453500 4.734435 6.223022 2.172758 3.431824 2.684454 1.096084 2.179783 3.762926 2.978379 4.771391 4.175940 4.947560 4.091483 5.889370 5.917769 5.023592 4.829617 7.273642 6.315144 6.760381 4.342566 0.000000 5.948603 6.164953 3.944772 3.453043 4.717294 5.470526 5.968310 3.452007 2.179223 4.684286 2.178884 1.095606 5.749406 5.183725 6.982101 6.520419 7.319369 5.397099 5.021454 4.811231 5.923936 5.917682 6.865344 6.145363 7.170951 2.512133 2.514460 0.000000 4.650220 5.506257 3.747432 4.737459 6.040536 4.349971 6.427848 2.692119 4.889259 2.166814 2.965515 4.141969 3.423349 1.096132 3.907887 2.177314 3.438056 5.215598 6.203404 6.892967 4.867846 3.793247 7.371452 6.788043 6.113870 5.893646 2.791841 4.760771 0.000000 2.580862 6.275177 5.343844 6.698546 7.654565 4.939699 7.152658 4.734872 7.406363 3.448956 5.725207 7.000502 2.157696 3.906225 1.094799 3.445912 2.193031 3.607245 8.350090 8.352712 4.311521 4.568100 8.081739 6.836456 6.350821 8.467374 5.680623 7.823348 5.002157 0.000000 5.335438 7.064885 5.715285 6.941100 8.154038 5.833003 8.208945 4.695881 7.268983 3.462065 5.188215 6.506092 3.917664 2.176314 3.437826 1.095342 2.182458 6.157706 8.375775 9.059405 6.069298 5.007849 9.121994 8.457181 7.390259 8.316000 4.788359 7.096318 2.505740 4.360200 0.000000 4.584411 7.374891 6.327185 7.718694 8.813617 6.061940 8.504621 5.458566 8.283544 3.958730 6.259928 7.655388 3.441318 3.440666 2.176531 2.183933 1.095643 5.564808 9.268544 9.664434 5.852366 5.315253 9.416991 8.478417 7.480208 9.380667 5.956326 8.370742 4.348294 2.532074 2.522081 0.000000 2.130056 6.331346 4.620593 5.488559 6.592829 5.009820 6.538114 3.916573 5.734877 3.550699 4.298691 5.220859 2.751350 4.640387 3.426095 5.072918 4.568158 1.107422 7.518579 6.889923 4.322300 5.314145 7.588671 5.957583 6.807375 6.628713 4.264853 5.819984 5.449208 3.460289 6.088466 5.327336 0.000000 2.145176 5.063826 3.121248 3.763036 4.908950 3.853297 5.086193 2.608916 3.958131 2.947233 2.924242 3.605934 2.770865 4.249330 4.004710 5.142769 5.047325 1.104857 5.832320 5.166263 3.397788 4.394166 6.164071 4.603523 5.728042 4.833266 3.260621 4.312081 4.811377 4.386344 6.163356 6.020281 1.810033 0.000000 2.062677 5.419201 4.192616 4.853726 5.618869 4.361340 5.358198 4.069117 5.341451 4.120678 4.673096 5.276794 3.342242 5.467646 4.280172 6.092310 5.597341 1.100867 6.653700 5.788222 3.495695 4.964890 6.322487 4.575372 5.836022 6.114473 5.038570 6.011440 6.220381 4.215664 7.174029 6.413910 1.807321 1.805928 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,9,14,11,15,5,7,6,4,8,10,3,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3/rA:35ONC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s2s5;s3;s4;s8;s8;s9s11;s1s10;s10;s13;s14;s15s16;s1;s5;s5;s6;s6;s7;s7;s2;s9;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6881054 0.3082493 0.2761962 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= 10153 NPrTT= 51789 LenC2= 9406 LenP2D= 31132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.25D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.601457091773 -748.692742791941 -0.091285700168 -748.827875176137 -0.135132384196 -748.836273361942 -0.008398185805 -748.849155741657 -0.012882379716 -748.850433613629 -0.001277871972 -748.850461713977 -0.000028100349 -748.850476063890 -0.000014349913 -748.850580019250 -0.000103955360 -748.850580225381 -0.000000206131 -748.850580332881 -0.000000107500 -748.850580449816 -0.000000116935 -748.850580460895 -0.000000011079 -748.850580461454 -0.000000000558 -748.850580461483 -0.000000000029 -748.850580461519 -0.000000000037 -748.850580462 16 7.449661492175e+02 -4.300322587645e+03 1.527365016152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 4.08D+02 8.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 6.82D+01 1.30D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.35D-01 6.10D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.22D-04 7.46D-04. 69 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.12D-08 1.73D-05. 4 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 2.74D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.66D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.138 11.285 169.577 17.542 -4.775 133.506 402.120 29.391 327.388 39.785 -21.313 239.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2704.300S 2017-05-18T03:19:07.000+02:00 -18.77417 -13.97248 -9.95781 -9.93780 -9.91640 -9.91453 -9.91129 -9.90959 -9.90811 -9.90781 -9.90650 -9.90614 -9.90464 -9.90410 -9.89918 -9.89815 -9.89660 -9.89116 -0.94758 -0.82288 -0.78269 -0.76505 -0.71133 -0.68736 -0.67858 -0.67360 -0.64490 -0.61782 -0.58357 -0.55998 -0.55896 -0.53647 -0.51418 -0.48920 -0.46922 -0.44914 -0.43519 -0.42462 -0.42109 -0.41098 -0.40185 -0.39237 -0.39189 -0.37889 -0.37754 -0.37439 -0.35936 -0.35218 -0.33692 -0.33620 -0.32846 -0.32313 -0.31751 -0.31115 -0.29599 -0.28559 -0.28120 -0.27616 -0.23596 -0.22766 -0.20878 -0.20719 -0.20070 -0.15885 -0.04999 -0.03742 -0.02489 -0.02016 0.04970 0.07129 0.09003 0.09689 0.09922 0.10800 0.11612 0.11731 0.12119 0.13389 0.13831 0.14248 0.14343 0.14718 0.15392 0.16540 0.16710 0.16826 0.17136 0.17818 0.18220 0.18677 0.19738 0.20317 0.20732 0.21313 0.22266 0.22451 0.23043 0.23930 0.24870 0.25523 0.26110 0.26966 0.27423 0.28222 0.29785 0.30222 0.30877 0.31201 0.32319 0.32830 0.33170 0.34116 0.35202 0.36168 0.37057 0.37490 0.37620 0.38151 0.38465 0.38789 0.39788 0.39997 0.40441 0.41287 0.41794 0.42065 0.42299 0.42665 0.44030 0.44294 0.46203 0.46850 0.47318 0.48301 0.50088 0.50496 0.51519 0.52504 0.54375 0.54586 0.55773 0.56985 0.60120 0.60784 0.61450 0.62667 0.63132 0.63576 0.65008 0.66507 0.67384 0.70490 0.72904 0.73401 0.75296 0.78342 0.81220 0.81997 0.86308 0.87043 0.88783 0.90111 0.91630 0.92871 0.93070 0.93986 0.94690 0.96695 0.97685 0.98179 0.99926 1.02797 1.03500 1.03924 1.09442 1.10225 1.11723 1.13163 1.13517 1.15586 1.16172 1.17350 1.19716 1.20125 1.20458 1.24561 1.25933 1.27488 1.29221 1.30324 1.34373 1.45400 1.46403 1.48945 1.54132 1.78775 22.29072 22.45234 22.52773 22.54560 22.55946 22.58433 22.59872 22.63035 22.64707 22.66732 22.67894 22.69501 22.72356 22.74112 22.78480 22.82332 31.52000 41.58372 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 O N 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 H -0.313177 -0.311568 0.079112 0.308597 -0.492950 -0.543750 -0.441478 0.214402 -0.405897 0.202973 -0.422580 -0.251419 0.141820 -0.376353 -0.355432 -0.251887 -0.217847 -0.525865 0.235726 0.203624 0.249373 0.240467 0.216399 0.187899 0.267152 0.232255 0.250900 0.225900 0.250873 0.251140 0.227993 0.229010 0.217835 0.246867 0.229889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.313177 -0.044416 0.079112 0.308597 -0.053600 -0.053910 -0.037181 0.214402 -0.173642 0.202973 -0.171680 -0.025519 0.141820 -0.125479 -0.104293 -0.023894 0.011162 0.168726 0.00000 -1.11646421e-02 5.59690490e-02 5.05082032e-01 2.31138484e+02 1.12848953e+01 1.69576536e+02 1.75424654e+01 -4.77503522e+00 1.33506299e+02 -13.5224 -8.4912 -7.5091 0.0006 0.0006 0.0007 39.2154 44.8300 60.6092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7712 44.5186 60.5271 80.4352 101.7397 127.6686 128.6178 160.9008 221.1559 240.1232 256.1272 290.2095 314.0690 338.1356 386.1177 423.8648 436.1453 454.7378 485.7265 505.9024 543.2853 549.0873 571.4034 583.3204 603.1566 643.3195 719.6489 729.1339 744.4972 756.9261 773.4686 787.6171 799.5679 838.3603 873.3453 900.6894 910.0050 941.8597 949.3860 958.0073 969.8646 983.0156 988.0722 1015.7198 1035.8908 1053.0365 1066.4911 1088.7259 1107.8758 1118.8449 1150.0580 1151.7017 1166.2887 1176.9757 1187.8847 1194.2079 1201.4934 1211.7682 1236.5031 1253.1275 1262.2603 1289.1135 1304.7869 1340.0123 1356.1749 1362.2974 1388.1901 1415.3806 1434.1998 1438.1409 1442.7256 1449.2752 1453.7418 1458.9562 1471.6562 1472.1937 1477.0304 1483.8791 1570.0248 1592.7845 1596.6414 1605.7478 2854.5558 2881.1490 2965.8747 2976.2684 3017.2923 3030.0344 3043.6851 3062.3391 3112.7534 3116.6389 3126.2669 3128.0000 3137.2998 3153.0944 3153.9336 3167.9750 3462.7106 2.6515 3.3026 3.6699 4.0441 2.6185 2.9489 1.7412 2.0955 3.7203 3.6816 5.0211 3.2298 2.1054 3.5487 3.9110 4.1569 4.4357 3.1186 4.5318 3.6217 3.4023 3.6944 2.2880 3.9638 4.7463 4.9109 2.2130 2.6938 2.5479 4.2500 1.4988 2.2110 2.6190 2.8124 1.4598 2.2996 1.4734 2.7599 1.4472 6.0099 1.4339 1.3165 1.7373 2.4537 2.1430 2.7710 2.2067 2.0674 1.2579 1.7241 1.3572 2.7070 1.0705 1.3601 1.2089 2.4687 1.3975 1.9587 1.7498 1.5920 1.2160 2.1055 1.2854 1.7394 6.1381 4.5190 1.6797 1.7157 1.5050 1.4408 1.3634 2.1459 1.5070 1.0545 1.1471 1.0686 1.7778 1.6448 6.4318 6.9125 6.3651 6.8058 1.0715 1.0696 1.0321 1.0596 1.0880 1.0995 1.0908 1.1026 1.0869 1.1018 1.0865 1.0891 1.0901 1.0987 1.0950 1.1002 1.0753 0.0023 0.0039 0.0079 0.0154 0.0160 0.0283 0.0170 0.0320 0.1072 0.1251 0.1941 0.1603 0.1224 0.2391 0.3435 0.4400 0.4971 0.3800 0.6299 0.5461 0.5917 0.6563 0.4401 0.7946 1.0173 1.1975 0.6753 0.8438 0.8321 1.4347 0.5283 0.8081 0.9865 1.1646 0.6560 1.0991 0.7189 1.4425 0.7685 3.2498 0.7947 0.7495 0.9993 1.4915 1.3549 1.8104 1.4788 1.4438 0.9096 1.2716 1.0576 2.1156 0.8579 1.1101 1.0051 2.0744 1.1886 1.6946 1.5762 1.4729 1.1415 2.0615 1.2893 1.8402 6.6514 4.9413 1.9071 2.0250 1.8239 1.7558 1.6721 2.6556 1.8765 1.3225 1.4637 1.3646 2.2851 2.1338 9.3411 10.3324 9.5603 10.3392 5.1441 5.2313 5.3489 5.5299 5.8361 5.9477 5.9541 6.0922 6.2049 6.3055 6.2564 6.2783 6.3218 6.4359 6.4175 6.5056 7.5966 3.8977 3.5163 1.0060 1.1249 1.5005 0.8299 0.5625 5.7072 1.1686 4.8326 1.0978 9.0362 1.9476 0.3490 3.8926 5.8101 7.4442 15.4014 15.4550 0.8302 6.4810 7.8390 62.0210 3.4577 10.2177 4.3919 49.8438 2.9173 58.3668 2.1479 59.4842 9.5864 13.2620 13.4875 1.4019 1.9903 0.1516 5.2936 2.8509 49.6542 0.4076 0.2413 2.6813 2.1528 8.3815 14.4688 5.3606 16.0512 4.5889 5.1144 1.4632 13.8651 0.3764 2.6954 6.4816 71.3533 1.6284 6.4893 1.0871 8.5279 4.0808 2.8469 9.9566 4.9598 4.3724 6.7911 1.8247 21.4656 2.4485 12.9450 7.5842 34.8784 15.0496 6.5011 3.7539 13.1377 20.7335 9.5796 6.5810 11.2114 0.8812 5.6613 113.9482 26.9895 68.3064 32.9489 20.3667 31.4060 61.5086 31.0730 7.4320 21.1116 7.3791 14.4332 9.2695 25.5401 27.9165 22.2239 0.6270 8 7 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 1 -0.06 -0.07 -0.03 0.01 -0.01 0.08 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.05 0.00 0.00 0.03 -0.01 0.01 0.09 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.01 0.01 -0.02 0.01 -0.05 -0.02 0.02 -0.06 -0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.02 0.00 -0.03 -0.03 0.06 0.02 -0.03 0.03 -0.01 0.27 -0.10 -0.11 0.01 -0.02 0.06 -0.02 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