Gaussian 09 GINC-KIMIK2020 CBGUSER 000211223 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,4,3,2,1/E:(2,3)/CRV:8.3,9.3,13.2,14.1/rA:33OO1N2NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;;s5s8;s6s8;s5;s5;s8;s2s3s6;s1s3s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8031.inp" -scrdir="/scratch/" chk=000211223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211223 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 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 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 (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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 6 15 14 14 15 15 32 33 7 9 11 12 7 10 14 16 17 9 10 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.497 1.3951 1.1984 1.4236 1.3386 1.3621 1.0071 1.0104 1.5531 1.548 1.5377 1.5419 1.5174 1.5182 1.5897 1.1126 1.108 1.5388 1.542 1.5317 1.1195 1.1053 1.1063 1.1116 1.1078 1.0937 1.0942 1.0988 1.0951 1.0947 1.0949 1.0957 1.0955 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 15 32 7 7 7 9 9 11 1 1 1 7 7 10 5 5 5 6 6 16 9 9 9 10 10 13 5 5 5 8 8 19 6 6 6 8 8 21 5 5 5 23 23 24 5 5 5 26 26 27 8 8 8 29 29 30 2 2 3 1 1 3 1 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 15 15 15 15 15 32 33 33 9 11 12 11 12 12 7 10 14 10 14 14 6 16 17 16 17 17 10 13 18 13 18 18 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 6 6 3 4 4 106.7049 108.0222 120.6455 120.123 119.2301 109.8456 109.9669 108.3691 110.7434 108.8203 109.0466 107.9314 107.129 101.8594 116.3963 111.0862 111.2723 114.1404 109.3639 109.3681 107.927 109.957 105.7369 110.251 110.834 108.7222 110.2662 108.0356 108.6576 112.4711 109.5997 109.5467 109.7074 109.696 105.5886 111.7689 108.7039 110.2768 110.1864 109.8316 105.9005 111.6476 111.6331 111.0077 107.5368 107.7464 107.0459 111.2296 112.022 111.5837 107.2855 107.1026 107.3545 111.2638 111.4991 112.0031 107.2622 107.2327 107.3236 127.3837 125.4026 107.2136 116.1999 114.4059 129.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 15 6 6 15 15 14 14 32 32 33 33 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 1 1 1 10 10 10 14 14 14 1 1 1 7 7 7 14 14 14 1 1 7 7 10 10 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 1 1 1 1 1 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 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 15 15 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 10 14 3 4 2 6 1 4 1 3 1 3 6 16 17 6 16 17 6 16 17 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 16 17 5 16 17 5 16 17 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 29 30 31 29 30 31 29 30 31 117.0984 -116.8371 0.0759 -0.0622 179.9113 -179.9413 0.0385 0.0135 -179.9553 0.2355 -179.7953 179.7919 -0.2389 47.3117 -73.6881 170.9539 -74.8125 164.1877 48.8297 166.0774 45.0776 -70.2804 -55.5601 -177.8803 66.7078 66.1011 -56.2192 -171.631 -174.0477 63.6321 -51.7798 174.5124 -65.0797 54.2677 52.9226 173.3305 -67.3222 -66.793 53.6149 172.9622 178.3065 -61.6287 58.771 -62.2812 57.7835 178.1833 58.6178 178.6826 -60.9177 75.4798 -162.7259 -47.8443 -44.9313 76.863 -168.2554 -173.6483 -51.854 63.0276 -73.5637 164.6002 48.9146 47.2756 -74.5605 169.7538 175.9025 54.0664 -61.6192 179.9097 -0.0706 65.1925 -114.7879 -66.2175 113.8022 59.2995 -178.4411 -62.8839 -178.3273 -56.068 59.4893 -58.9612 63.2981 178.8554 -53.1741 67.8047 -175.9065 -175.8809 -54.902 61.3867 65.5072 -173.5139 -57.2251 59.7485 179.4526 -60.2595 -177.8872 -58.1831 62.1048 -59.6564 60.0476 -179.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7569 LenP2D= 25609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.77D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00260 0.00345 0.00481 0.00482 0.00498 0.00695 0.01674 0.01939 0.02139 0.02175 0.02193 0.02195 0.03552 0.03729 0.03931 0.04013 0.04503 0.04678 0.04764 0.04785 0.05023 0.05044 0.05356 0.05394 0.05453 0.05455 0.05519 0.05581 0.05650 0.06577 0.07148 0.07689 0.08168 0.08506 0.08643 0.08919 0.09583 0.11408 0.13483 0.13569 0.14266 0.15373 0.15884 0.15943 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16022 0.16084 0.16180 0.16713 0.19896 0.20368 0.24941 0.25067 0.25909 0.26115 0.26598 0.27397 0.28007 0.28817 0.28880 0.29527 0.30056 0.30575 0.30937 0.31892 0.32335 0.32423 0.32833 0.32883 0.33014 0.33106 0.34114 0.34170 0.34203 0.34232 0.34247 0.34271 0.34313 0.34412 0.35170 0.39764 0.43362 0.46000 0.46709 0.52429 0.53643 0.83172 RFO step: Lambda=-3.62735573D-06. 1 2 3 0.00180239 0.00000239 0.00000000 0.00000510 0.00000484 0.00000484 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.87744 2.64694 2.36716 2.68421 2.52019 2.56714 1.92157 1.92108 2.94409 2.94486 2.93425 2.93033 2.91027 2.90669 2.96456 2.09646 2.09254 2.92627 2.92296 2.91665 2.09588 2.09490 2.10065 2.09630 2.09143 2.09078 2.09078 2.08275 2.09045 2.09050 2.09091 2.08944 2.08995 2.09199 1.82349 1.84835 2.10215 2.07070 2.11032 1.90438 1.94061 1.88590 1.93309 1.90387 1.89506 1.92154 1.89612 1.77521 1.97849 1.93811 1.94319 2.02186 1.90476 1.92292 1.83560 1.90793 1.86261 1.91583 1.94290 1.89792 1.92758 1.88884 1.88955 1.99078 1.90488 1.89827 1.91479 1.89005 1.86052 1.97766 1.85963 1.90830 1.91138 1.93453 1.86772 1.92484 1.92811 1.95810 1.88122 1.89415 1.87501 1.93287 1.94197 1.93952 1.88315 1.88062 1.88331 1.93900 1.94484 1.93455 1.88243 1.88041 1.87995 2.21956 2.15632 1.90730 2.07042 2.01543 2.19734 2.05935 -2.04777 0.00337 -0.00226 3.13974 -3.13749 0.00256 -0.00020 3.14094 0.00241 -3.13875 3.14044 -0.00072 0.83195 -1.23479 3.00870 -1.30528 2.91117 0.87147 2.89987 0.83313 -1.20657 -0.93601 -3.08434 1.17546 1.20573 -0.94260 -2.96598 -2.99265 1.14220 -0.88118 3.13973 -1.06560 1.02602 1.01918 3.09704 -1.09452 -1.07091 1.00695 3.09858 3.13753 -1.05121 1.04789 -1.07741 1.01703 3.11614 1.03082 3.12526 -1.05882 1.31698 -2.86172 -0.86747 -0.81094 1.29355 -2.99539 -3.01383 -0.90934 1.08491 -1.29245 2.88767 0.87487 0.84959 -1.25348 3.01691 3.04978 0.94672 -1.06608 3.13639 -0.00372 1.09237 -2.04774 -1.12994 2.01314 1.00065 -3.13960 -1.11539 3.14030 -0.99994 1.02426 -1.06267 1.08027 3.10448 -0.93292 1.14055 -3.08589 -3.08162 -1.00815 1.04859 1.13602 -3.07370 -1.01695 1.02930 3.12889 -1.06086 -3.12102 -1.02142 1.07201 -1.05590 1.04369 3.13713 0.00068 -0.00054 0.00049 -0.00018 0.00013 -0.00028 0.00018 0.00014 0.00001 0.00004 0.00005 0.00018 0.00001 0.00007 -0.00009 0.00003 -0.00002 0.00002 0.00003 0.00012 -0.00011 0.00003 0.00006 0.00001 -0.00001 0.00013 0.00012 0.00012 0.00014 0.00017 0.00016 0.00014 0.00015 0.00014 -0.00022 -0.00008 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00006 -0.00010 0.00002 0.00010 0.00009 -0.00003 0.00001 0.00000 -0.00007 0.00000 -0.00005 0.00001 0.00002 0.00006 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00008 0.00001 -0.00007 -0.00005 0.00002 -0.00001 -0.00008 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00008 -0.00013 0.00005 0.00029 0.00014 -0.00044 0.00005 -0.00005 0.00003 -0.00001 0.00000 -0.00006 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00000 -0.00005 -0.00004 -0.00007 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00005 -0.00004 0.00003 -0.00007 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00024 0.00014 0.00072 -0.00005 0.00004 0.00014 0.00005 0.00001 -0.00013 0.00006 0.00008 -0.00012 0.00017 0.00016 -0.00063 -0.00007 0.00004 0.00000 -0.00007 -0.00002 -0.00003 0.00003 0.00008 -0.00003 0.00001 0.00010 0.00012 0.00003 0.00007 0.00008 0.00006 0.00005 0.00005 0.00011 -0.00026 -0.00007 0.00003 -0.00025 0.00022 0.00017 0.00002 -0.00019 0.00004 -0.00010 0.00004 0.00028 0.00028 0.00016 -0.00027 -0.00024 -0.00014 0.00005 0.00003 0.00016 -0.00051 0.00000 0.00026 -0.00005 -0.00007 0.00003 -0.00017 0.00020 0.00007 0.00001 0.00005 -0.00009 -0.00009 -0.00002 0.00016 0.00005 -0.00054 0.00002 0.00007 0.00010 0.00030 -0.00017 -0.00017 0.00000 0.00003 0.00020 0.00012 -0.00012 -0.00011 -0.00017 0.00013 0.00016 0.00013 -0.00012 -0.00012 -0.00008 0.00017 0.00010 0.00008 0.00008 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0.00012 -0.00093 0.00018 -0.00012 0.00019 -0.00003 0.00045 -0.00023 0.00002 0.00001 0.00008 -0.00008 0.00013 0.00010 0.00012 0.00019 0.00024 0.00025 0.00022 0.00023 0.00015 -0.00065 -0.00042 0.00037 -0.00041 0.00005 -0.00058 0.00030 0.00036 -0.00035 0.00035 -0.00006 -0.00044 -0.00077 -0.00042 -0.00087 0.00125 0.00125 0.00010 0.00018 0.00031 -0.00011 -0.00001 -0.00055 0.00015 0.00012 -0.00004 0.00046 -0.00046 -0.00027 0.00011 -0.00016 0.00006 0.00005 -0.00016 0.00010 0.00014 0.00028 -0.00016 0.00002 0.00026 -0.00059 -0.00041 0.00020 0.00029 0.00020 -0.00014 -0.00013 -0.00004 0.00002 0.00024 -0.00005 -0.00012 -0.00006 0.00010 0.00015 -0.00017 -0.00015 0.00001 0.00005 0.00003 -0.00074 0.00072 0.00078 0.00087 -0.00165 0.00143 -0.00047 0.00041 -0.00032 0.00022 -0.00055 0.00025 0.00005 -0.00055 -0.00030 0.00028 -0.00027 0.00031 0.00174 0.00169 0.00207 0.00237 0.00232 0.00270 0.00205 0.00199 0.00238 -0.00013 -0.00015 -0.00022 -0.00037 -0.00039 -0.00046 -0.00044 -0.00046 -0.00053 0.00130 0.00141 0.00157 0.00207 0.00217 0.00233 0.00189 0.00199 0.00215 0.00147 0.00140 0.00149 0.00118 0.00111 0.00120 0.00094 0.00086 0.00095 -0.00396 -0.00375 -0.00445 -0.00202 -0.00182 -0.00251 -0.00403 -0.00383 -0.00452 0.00253 0.00223 0.00286 0.00081 0.00051 0.00113 0.00282 0.00252 0.00314 0.00035 -0.00042 0.00055 -0.00022 -0.00025 -0.00102 -0.00069 -0.00078 -0.00072 0.00008 -0.00001 0.00005 -0.00019 -0.00029 -0.00023 0.00026 0.00072 0.00017 -0.00030 0.00015 -0.00040 0.00003 0.00049 -0.00006 -0.00159 -0.00161 -0.00156 -0.00099 -0.00101 -0.00096 -0.00145 -0.00146 -0.00142 0.00265 -0.00140 0.00109 -0.00102 0.00058 -0.00042 0.00024 0.00025 -0.00023 0.00021 0.00019 0.00051 0.00021 0.00028 -0.00157 0.00010 -0.00007 0.00018 -0.00009 0.00043 -0.00027 0.00005 0.00009 0.00004 -0.00007 0.00023 0.00021 0.00016 0.00026 0.00032 0.00031 0.00027 0.00028 0.00026 -0.00091 -0.00050 0.00040 -0.00067 0.00027 -0.00040 0.00032 0.00017 -0.00030 0.00025 -0.00003 -0.00016 -0.00049 -0.00026 -0.00114 0.00101 0.00110 0.00015 0.00021 0.00047 -0.00061 -0.00001 -0.00029 0.00010 0.00006 0.00000 0.00029 -0.00027 -0.00020 0.00013 -0.00012 -0.00003 -0.00004 -0.00019 0.00027 0.00020 -0.00027 -0.00014 0.00010 0.00036 -0.00029 -0.00058 0.00003 0.00029 0.00022 0.00006 -0.00001 -0.00016 -0.00009 0.00007 0.00008 0.00004 0.00006 -0.00002 0.00003 -0.00025 0.00002 0.00011 0.00012 0.00015 -0.00100 0.00086 0.00081 0.00107 -0.00188 0.00197 0.00010 0.00102 -0.00066 0.00012 -0.00164 0.00082 -0.00010 -0.00096 -0.00038 0.00046 -0.00037 0.00047 0.00159 0.00213 0.00210 0.00204 0.00258 0.00254 0.00177 0.00231 0.00228 0.00020 0.00026 0.00002 0.00013 0.00019 -0.00005 0.00007 0.00013 -0.00011 0.00272 0.00265 0.00285 0.00322 0.00315 0.00335 0.00311 0.00304 0.00324 0.00120 0.00114 0.00121 0.00096 0.00090 0.00096 0.00073 0.00067 0.00073 -0.00366 -0.00375 -0.00441 -0.00211 -0.00220 -0.00286 -0.00352 -0.00361 -0.00426 0.00253 0.00248 0.00303 0.00120 0.00114 0.00169 0.00255 0.00250 0.00304 0.00119 -0.00115 0.00109 -0.00126 0.00095 -0.00140 -0.00085 -0.00095 -0.00076 -0.00038 -0.00047 -0.00028 -0.00059 -0.00068 -0.00049 -0.00008 -0.00023 -0.00030 -0.00041 -0.00056 -0.00064 -0.00018 -0.00033 -0.00040 -0.00150 -0.00147 -0.00146 -0.00113 -0.00110 -0.00109 -0.00140 -0.00137 -0.00136 2.88009 2.64553 2.36825 2.68319 2.52077 2.56673 1.92181 1.92133 2.94386 2.94507 2.93444 2.93084 2.91048 2.90697 2.96298 2.09656 2.09246 2.92645 2.92287 2.91709 2.09562 2.09495 2.10074 2.09635 2.09136 2.09101 2.09099 2.08291 2.09071 2.09082 2.09122 2.08971 2.09023 2.09225 1.82258 1.84785 2.10255 2.07004 2.11059 1.90398 1.94093 1.88608 1.93279 1.90412 1.89503 1.92138 1.89563 1.77495 1.97735 1.93912 1.94429 2.02201 1.90496 1.92339 1.83498 1.90792 1.86232 1.91593 1.94295 1.89792 1.92787 1.88857 1.88935 1.99091 1.90477 1.89824 1.91474 1.88986 1.86079 1.97785 1.85936 1.90816 1.91148 1.93488 1.86744 1.92426 1.92814 1.95839 1.88145 1.89421 1.87500 1.93271 1.94187 1.93959 1.88323 1.88066 1.88337 1.93898 1.94487 1.93431 1.88245 1.88053 1.88007 2.21971 2.15532 1.90815 2.07123 2.01649 2.19546 2.06132 -2.04766 0.00439 -0.00292 3.13985 -3.13913 0.00337 -0.00030 3.13998 0.00202 -3.13829 3.14007 -0.00024 0.83354 -1.23265 3.01079 -1.30324 2.91375 0.87401 2.90164 0.83544 -1.20430 -0.93581 -3.08408 1.17548 1.20587 -0.94241 -2.96603 -2.99258 1.14233 -0.88129 -3.14074 -1.06295 1.02888 1.02240 3.10019 -1.09117 -1.06780 1.00999 3.10182 3.13874 -1.05008 1.04910 -1.07645 1.01793 3.11710 1.03155 3.12593 -1.05808 1.31332 -2.86547 -0.87187 -0.81305 1.29134 -2.99824 -3.01734 -0.91295 1.08065 -1.28992 2.89015 0.87790 0.85078 -1.25234 3.01860 3.05233 0.94921 -1.06304 3.13758 -0.00487 1.09346 -2.04899 -1.12899 2.01174 0.99979 -3.14055 -1.11615 3.13992 -1.00042 1.02398 -1.06326 1.07958 3.10398 -0.93299 1.14032 -3.08619 -3.08203 -1.00871 1.04795 1.13584 -3.07403 -1.01736 1.02780 3.12742 -1.06232 -3.12214 -1.02252 1.07093 -1.05730 1.04232 3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000677 0.000099 0.009688 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.284365e-06 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 6 15 14 14 15 15 32 33 7 9 11 12 7 10 14 16 17 9 10 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5227 1.4007 1.2526 1.4204 1.3336 1.3585 1.0169 1.0166 1.5579 1.5584 1.5527 1.5507 1.54 1.5382 1.5688 1.1094 1.1073 1.5485 1.5468 1.5434 1.1091 1.1086 1.1116 1.1093 1.1067 1.1064 1.1064 1.1021 1.1062 1.1062 1.1065 1.1057 1.106 1.107 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 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 6 14 15 15 32 7 7 7 9 9 11 1 1 1 7 7 10 5 5 5 6 6 16 9 9 9 10 10 13 5 5 5 8 8 19 6 6 6 8 8 21 5 5 5 23 23 24 5 5 5 26 26 27 8 8 8 29 29 30 2 2 3 1 1 3 1 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 15 15 15 15 15 32 33 33 9 11 12 11 12 12 7 10 14 10 14 14 6 16 17 16 17 17 10 13 18 13 18 18 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 6 6 3 4 4 104.4781 105.9027 120.4445 118.6426 120.9126 109.1129 111.1888 108.0544 110.7577 109.0835 108.5789 110.0963 108.6399 101.7123 113.359 111.0456 111.3364 115.8438 109.1344 110.1754 105.172 109.3164 106.72 109.7687 111.3197 108.7429 110.4423 108.2225 108.263 114.0634 109.1419 108.7628 109.7094 108.2917 106.6 113.3114 106.5489 109.3378 109.5141 110.8403 107.0126 110.2855 110.4723 112.1906 107.7861 108.5268 107.4301 110.7452 111.2665 111.1264 107.8966 107.7515 107.9055 111.0967 111.4313 110.8418 107.8555 107.7397 107.7131 127.1717 123.5482 109.28 118.6264 115.4755 125.8982 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 15 6 6 15 15 14 14 32 32 33 33 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 1 1 1 10 10 10 14 14 14 1 1 1 7 7 7 14 14 14 1 1 7 7 10 10 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 1 1 1 1 1 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 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 15 15 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 10 14 3 4 2 6 1 4 1 3 1 3 6 16 17 6 16 17 6 16 17 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 16 17 5 16 17 5 16 17 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 29 30 31 29 30 31 29 30 117.9921 -117.3285 0.1929 -0.1295 179.8936 -179.7647 0.1465 -0.0114 179.9628 0.1378 -179.8371 179.9339 -0.041 47.6672 -70.7481 172.3856 -74.7868 166.7978 49.9316 166.1502 47.7349 -69.1314 -53.6292 -176.7197 67.3491 69.0835 -54.007 -169.9382 -171.4663 65.4432 -50.488 -180.1068 -61.0543 58.7868 58.3947 177.4472 -62.7116 -61.3584 57.6942 177.5353 179.7674 -60.2302 60.0399 -61.7309 58.2716 178.5416 59.0617 179.0642 -60.6658 75.4575 -163.9646 -49.7023 -46.4632 74.1147 -171.623 -172.6795 -52.1016 62.1607 -74.052 165.4512 50.1262 48.6777 -71.819 172.856 174.7397 54.2429 -61.0821 179.702 -0.2131 62.5884 -117.3267 -64.7406 115.3443 57.3327 -179.8857 -63.9072 179.9259 -57.2926 58.686 -60.8868 61.8948 177.8733 -53.4522 65.3485 -176.8085 -176.5637 -57.763 60.08 65.0893 -176.11 -58.267 58.9744 179.2722 -60.7827 -178.8211 -58.5233 61.4218 -60.4988 59.799 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 192.1298999999999 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0.000000 5.162901 5.104620 6.199655 7.289655 2.207424 4.137482 2.769195 4.183821 2.773678 4.465698 3.499891 1.106244 5.151374 5.057347 6.163841 2.426952 3.228218 4.784720 3.171293 2.449754 4.327195 5.570961 3.787689 3.775721 4.380918 1.788746 0.000000 4.851916 5.557250 6.044979 6.703150 2.205817 4.275169 2.765582 4.787412 3.509920 5.049124 2.777971 1.106462 6.049430 5.221379 5.795071 2.940088 2.631374 5.025723 3.820165 3.710026 5.239350 6.078146 3.143496 2.539780 3.789491 1.787272 1.789044 0.000000 5.229443 6.506376 6.912175 7.290033 4.271684 4.762533 5.056998 2.198459 2.807693 3.508977 4.686852 5.242636 1.105684 6.058143 6.444342 5.361622 6.057979 2.518489 2.572355 3.121572 3.784003 3.808855 4.566356 5.789407 4.483292 5.173686 5.400174 6.255613 0.000000 4.658000 5.718583 5.973904 6.436969 4.798571 4.251998 5.064395 2.202885 3.523267 2.791273 5.251392 6.040426 1.105956 5.260252 5.614882 5.363548 6.055499 2.519070 3.794688 3.786370 3.099499 2.592722 5.459788 6.282098 4.768926 6.261322 6.144932 6.954500 1.787614 0.000000 5.121097 5.352677 6.263126 7.206580 4.277211 4.223220 4.618525 2.196249 2.818828 2.806167 5.179452 5.179851 1.107033 5.203478 6.142709 4.596123 5.715157 3.095089 3.138606 2.572042 2.566014 3.172171 5.359010 6.197635 5.059710 5.393652 5.014029 6.193185 1.787168 1.787084 0.000000 2.506384 5.482375 3.298845 1.016852 5.462079 3.972098 4.839173 5.351762 6.084733 4.805732 4.811498 6.786718 6.560960 4.253066 2.068653 5.771028 4.592122 4.698543 6.716913 6.887860 5.763665 4.544879 5.655621 4.759011 3.924395 7.425541 7.448299 6.749554 7.148857 6.422214 7.316269 0.000000 3.262704 5.029578 2.634465 1.016590 6.364143 4.362305 5.350953 6.268989 7.019983 5.320332 6.041335 7.606337 7.442295 3.973697 2.050089 6.058560 5.017286 5.857447 7.827982 7.630162 6.064389 4.967087 7.014050 5.913970 5.288672 8.413384 8.092236 7.495808 8.206439 7.244879 8.022899 1.769054 0.000000 0.8186757 0.4369282 0.4131130 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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7548 LenP2D= 25482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.86D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.618582027889 -688.569312618171 0.049269409718 -688.903928029664 -0.334615411493 -688.842868907029 0.061059122635 -689.000976597520 -0.158107690491 -689.042435069259 -0.041458471738 -689.043094040050 -0.000658970791 -689.043454807032 -0.000360766982 -689.043491642763 -0.000036835731 -689.043498215547 -0.000006572784 -689.043822288084 -0.000324072537 -689.043822599962 -0.000000311877 -689.043822574495 0.000000025467 -689.043822772406 -0.000000197912 -689.043822794335 -0.000000021929 -689.043822794643 -0.000000000308 -689.043822794844 -0.000000000201 -689.043822794863 -0.000000000019 -689.043822794885 -0.000000000022 -689.043822795 19 6.861642776853e+02 -3.790333785009e+03 1.323213779103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62311441e-01 -6.85271248e-01 -2.10556169e+00 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 8 8 7 7 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 1 0.000253657 -0.003697315 -0.014814216 0.000233023 0.026440475 0.074683385 -0.014728026 -0.005178411 -0.011617235 -0.002965373 0.003638882 0.011214085 0.004029080 -0.004268610 0.006076524 -0.017803067 0.001574315 0.006450399 0.009040075 -0.003898143 0.008847375 0.001089284 0.002684068 -0.004084902 -0.000922885 -0.001301105 -0.002102245 0.005993213 0.007511861 0.001124047 -0.003411938 0.003932257 -0.006159715 -0.000439196 -0.000496707 -0.001068341 -0.000017223 0.000581942 -0.003858098 0.004957086 -0.028465379 -0.080757443 0.003482693 0.005676336 0.014202407 -0.000293361 0.002129142 -0.002408572 -0.001221766 0.001158541 -0.000575388 0.001777738 0.003179620 0.005960004 0.001306009 -0.001288456 -0.001976932 -0.001515240 0.001920131 0.003035138 0.001117724 -0.002660862 -0.000436323 -0.001515872 -0.001857716 0.000570817 0.008553853 -0.000420412 -0.002623958 -0.002691829 -0.007211930 0.002525731 -0.000615735 -0.000733301 -0.001902495 0.006406420 -0.000540656 -0.004267371 0.000455951 0.004514001 0.006625848 -0.004108042 -0.006851027 0.000855935 0.005805872 -0.001246763 -0.003654289 -0.004400895 0.004770466 -0.003523988 0.000863348 0.001596296 0.007310910 0.006912354 -0.001839360 -0.006550890 -0.005626929 0.000647820 0.002899794 0.080757443 0.012786955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.051687531663 -689.052839410190 -0.001151878527 -689.052567217364 0.000272192826 -689.052880911631 -0.000313694267 -689.052894790379 -0.000013878748 -689.053128992397 -0.000234202018 -689.053128326993 0.000000665403 -689.053129450143 -0.000001123150 -689.053129487159 -0.000000037016 -689.053129517166 -0.000000030007 -689.053129521110 -0.000000003944 -689.053129521270 -0.000000000161 -689.053129521269 0.000000000001 -689.053129521 13 6.856847874750e+02 -3.770009002154e+03 1.313351967790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818234 -18.742755 -14.054056 -13.995099 -10.047227 -9.995436 -9.976444 -9.915447 -9.904158 -9.903178 -9.902566 -9.890002 -9.884371 -9.882197 -9.878523 -1.020591 -0.944420 -0.881476 -0.834750 -0.772501 -0.717263 -0.701708 -0.621242 -0.614660 -0.612470 -0.607763 -0.555810 -0.547221 -0.515596 -0.487893 -0.483141 -0.467341 -0.431125 -0.430372 -0.414654 -0.398749 -0.388475 -0.381323 -0.375430 -0.360618 -0.352562 -0.344536 -0.338770 -0.336370 -0.330668 -0.325839 -0.317558 -0.312801 -0.303142 -0.288987 -0.276868 -0.271265 -0.269114 -0.255909 -0.238392 -0.225949 -0.199738 -0.062206 0.013604 0.023650 0.057050 0.073378 0.084460 0.086426 0.096870 0.106189 0.114373 0.119158 0.125657 0.134735 0.136289 0.143129 0.148832 0.153212 0.155005 0.159985 0.165695 0.176387 0.181628 0.184783 0.191950 0.197518 0.207568 0.214354 0.224886 0.227321 0.237936 0.239412 0.242093 0.251095 0.259398 0.268492 0.273999 0.276425 0.282398 0.289073 0.306883 0.320559 0.330149 0.342525 0.348927 0.356137 0.357941 0.368593 0.375075 0.386991 0.396508 0.404656 0.410771 0.415605 0.433469 0.437592 0.444328 0.452701 0.464582 0.470926 0.499064 0.506681 0.521926 0.525956 0.542823 0.555057 0.580332 0.592532 0.608781 0.619898 0.634575 0.655740 0.686939 0.704565 0.740064 0.779437 0.798474 0.811356 0.846786 0.856812 0.869169 0.877887 0.889308 0.896715 0.905920 0.935901 0.943870 0.969827 0.988576 1.010156 1.014763 1.038050 1.052877 1.070730 1.072920 1.094932 1.102391 1.121292 1.132648 1.146184 1.176720 1.191895 1.205012 1.210733 1.239299 1.260650 1.290482 1.318153 1.367445 1.407845 1.445877 1.459151 1.474958 1.727840 1.798623 22.365197 22.440759 22.540708 22.570572 22.593099 22.649864 22.653235 22.664899 22.685306 22.701532 22.712429 31.426080 31.522562 41.537528 41.571166 29.115652 29.117055 22.045795 22.045833 15.957653 15.954787 15.957842 15.960422 15.958745 15.955854 15.955738 15.956925 15.956746 15.956202 15.956279 2.296129 2.647442 2.117721 2.168332 1.382948 1.403112 1.551928 1.387109 1.370851 1.442556 1.618006 1.630826 1.584474 1.385627 1.575014 1.788193 1.440273 1.201596 1.242641 1.060430 1.077706 1.145695 1.948740 1.264004 1.401113 1.383111 1.492446 1.475711 1.405070 1.231557 1.146528 1.351383 1.298588 1.308264 1.274201 1.368491 1.359488 1.614701 1.754978 2.084108 2.041407 2.268369 2.191641 2.215632 1.825484 1.695125 1.180075 1.788732 1.060451 1.213182 1.160587 1.243838 1.119795 1.265739 1.400580 1.007038 1.339300 1.701835 1.478949 1.134957 1.318158 1.119434 1.338742 1.157655 1.241126 1.410273 1.203609 1.652799 1.404094 1.491063 1.737941 1.656504 1.576858 1.687734 1.312448 1.409080 1.514960 1.388358 1.557839 1.279686 1.491391 1.520731 1.795768 1.479446 1.658703 1.597702 1.601028 2.533350 1.744051 1.685677 1.863836 1.938435 1.866285 1.957189 2.447796 2.475729 2.638180 2.151526 2.904375 2.381655 1.991330 2.765769 2.034157 2.399918 2.357979 2.403860 2.020400 1.956850 1.997283 2.002840 1.911246 1.973793 2.013359 2.206188 2.297996 2.635810 2.650244 2.559476 2.745587 2.577796 2.664026 2.802435 2.860822 2.769775 2.816308 2.920869 2.989525 2.717029 3.057986 3.055413 2.722450 3.034806 2.752765 2.845129 2.675387 2.812820 2.782051 2.617289 2.909092 2.916256 2.897370 2.717452 2.758508 2.765848 2.711088 2.850220 2.628619 2.669611 3.111141 3.354275 3.284432 3.181216 3.628899 3.040282 5.206237 5.394523 57.399578 57.412956 57.405233 57.408849 57.410809 57.397018 57.397984 57.398518 57.381216 57.384351 57.390133 80.073073 80.071008 105.842906 105.842323 6.856847874750D+02 PT1500.400S 2017-11-20T00:53:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N 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 H -0.293565 -0.153793 -0.097950 -0.579628 0.386255 0.195067 -0.539228 -0.014616 -0.491671 -0.513646 -0.773053 -0.777340 -0.774166 -0.025624 0.205149 0.247508 0.221283 0.232672 0.204957 0.203193 0.234010 0.224949 0.211058 0.210730 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85922 0.95042 0.92870 0.99923 1.26620 1.13797 0.21578 0.44565 0.34924 1.13254 0.85914 0.97863 0.85001 1.31917 1.00610 1.04577 0.44083 0.35048 0.22181 1.15980 0.83029 0.88811 0.74774 1.08394 0.93183 0.90873 0.27730 0.28611 -0.02501 1.15903 0.83139 0.82246 0.71145 0.99506 1.17508 0.99704 0.20203 0.48194 0.20769 1.17439 0.81400 0.72387 0.49106 0.84511 0.85879 0.85558 -0.02437 -0.03164 -0.06753 1.17454 0.81368 0.74498 0.57162 0.89892 0.89253 0.69946 0.00180 0.07070 -0.05144 1.17429 0.81407 0.72109 0.68181 0.87157 0.88849 0.90769 0.07675 0.19229 0.19140 1.17431 0.81411 0.72199 0.55158 0.85054 0.86793 0.89791 0.00616 0.01728 0.12644 1.17432 0.81412 0.72079 0.66593 0.88508 0.86461 0.90264 0.17223 0.07979 0.19341 1.17428 0.81411 0.72286 0.66342 0.88650 0.85920 0.92424 0.11106 0.10865 0.22535 1.17426 0.81426 0.72329 0.71063 0.92156 0.90406 0.87984 0.22336 0.22192 0.17010 1.17427 0.81423 0.72440 0.71908 0.89956 0.90319 0.89774 0.20358 0.21481 0.20158 1.17426 0.81428 0.72355 0.71646 0.90742 0.87804 0.91822 0.21849 0.16342 0.23724 1.17458 0.81385 0.79069 0.31760 0.86807 0.74040 0.86426 0.20305 0.16205 0.07920 1.17454 0.81423 0.80265 0.18376 0.79332 0.79723 0.89599 0.12845 0.14977 0.05563 0.50743 0.24783 0.51172 0.26803 0.51712 0.25264 0.51421 0.28397 0.51251 0.29271 0.50694 0.26195 0.51238 0.26428 0.51139 0.28425 0.51129 0.28278 0.51245 0.24760 0.51067 0.27607 0.51144 0.27351 0.51091 0.27559 0.51093 0.27127 0.51105 0.27223 0.51012 0.27846 0.48584 0.17006 0.48359 0.16066 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 O O N N 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 H -0.284834 -0.204474 -0.088843 -0.583166 0.360738 0.183206 -0.519446 -0.028263 -0.472934 -0.489666 -0.743281 -0.752443 -0.751378 -0.013755 0.204431 0.244745 0.220250 0.230240 0.201813 0.194779 0.231109 0.223333 0.204356 0.205935 0.239950 0.213257 0.215051 0.213502 0.217799 0.216719 0.211426 0.344098 0.355746 0.00000 5.14142368e-01 -6.92398407e-01 -2.16398450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3068 -1.7599 -5.5003 5.9210 -87.8296 -89.6443 -93.4040 6.7293 18.7138 -0.7037 2.4630 0.6483 -3.1114 6.7293 18.7138 -0.7037 -58.5575 3.9264 -34.6456 -15.4608 -21.1125 -59.3103 -17.2983 -14.5043 -0.0928 -4.0903 -2264.4566 -1091.0413 -792.2092 78.0235 178.3309 -5.7782 11.2436 98.7593 22.6831 -595.4734 -486.8184 -315.0941 41.3887 8.4003 50.1686 0 -689.0531295 9.628E-9 2.147E-4 1.8311936,0.4820254,-2.3132191,5.0030364,13.9132691,-0.5231716 C01 [X(C11H18N2O2)] 0.5141424 -0.6923984 -2.1639845 @ -0.000741359 -0.000271681 -0.000660323 0.000094960 0.000258445 0.000424134 -0.000208161 0.000094179 0.000108171 0.000053584 0.000129982 0.000453895 0.000018372 -0.000081034 0.000012646 -0.000088079 0.000321586 0.000840283 0.000130567 0.000123533 -0.000136797 0.000003272 -0.000004056 -0.000052942 -0.000066380 0.000014196 -0.000038262 0.000128225 -0.000148765 -0.000086599 -0.000046784 0.000079646 0.000027462 0.000006127 -0.000036328 -0.000001346 0.000006388 -0.000023800 -0.000040020 -0.000241154 -0.000573607 -0.000649770 0.000907089 0.000009811 -0.000321580 0.000016120 0.000001812 0.000031361 -0.000030260 0.000041069 0.000054789 -0.000012494 0.000047680 0.000105836 0.000018580 -0.000018866 -0.000031506 -0.000020922 0.000042726 0.000055315 0.000017411 0.000045927 -0.000009100 -0.000035569 -0.000008510 0.000060170 0.000136074 0.000025954 -0.000021712 -0.000063734 -0.000101490 0.000026561 -0.000060658 0.000041627 -0.000103565 0.000125158 -0.000011842 -0.000075350 0.000024119 0.000079836 0.000147062 -0.000052718 -0.000143593 0.000028600 0.000114790 -0.000009882 -0.000078454 -0.000080286 0.000099354 -0.000088072 0.000009395 0.000036646 0.000134570 0.000076621 -0.000062360 -0.000156250 -0.000138295 0.000001807 0.000040792 192.1298999999999 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,4,3,2,1/E:(2,3)/CRV:8.3,9.3,13.2,14.1/rA:33OO1N2NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;;s5s8;s6s8;s5;s5;s8;s2s3s6;s1s3s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211223 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,4,3,2,1/E:(2,3)/CRV:8.3,9.3,13.2,14.1/rA:33OO1N2NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;;s5s8;s6s8;s5;s5;s8;s2s3s6;s1s3s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32109.inp" -scrdir="/scratch/" chk=000211223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211223 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 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 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 (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| 0.000888 0.000210 0.011174 0.003711 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.099234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.9191328294 186 432 186 57 57 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 33 33 33 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 0 192.1298999999999 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,4,3,2,1/E:(2,3)/CRV:8.3,9.3,13.2,14.1/rA:33OO1N2NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;;s5s8;s6s8;s5;s5;s8;s2s3s6;s1s3s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609926 0.000000 2.351688 2.395171 0.000000 2.333303 4.703548 2.397621 0.000000 3.244151 4.552376 4.872281 5.456373 0.000000 1.522676 2.490421 2.439301 3.590312 2.625026 0.000000 2.510333 3.113397 3.513580 4.566657 1.557947 1.540049 0.000000 3.150655 4.557161 4.813915 5.356172 2.606578 2.577090 2.997820 0.000000 3.761815 4.835694 5.412227 6.090691 1.558352 2.974130 2.538808 1.548514 0.000000 2.486287 3.134065 3.498790 4.534838 3.039056 1.538153 2.572180 1.546764 2.531914 0.000000 3.151794 5.547382 5.204080 5.076018 1.552739 3.278855 2.566499 3.185829 2.560201 3.812189 0.000000 4.660640 5.352758 6.012776 6.752306 1.550664 3.925057 2.515790 3.939209 2.532417 4.384976 2.519889 0.000000 4.528820 5.502463 5.982902 6.574742 3.964743 3.927585 4.428238 1.543427 2.553027 2.538160 4.566495 5.078439 0.000000 2.397795 1.252648 1.420424 3.525746 3.990562 1.568777 2.562817 3.961195 4.394022 2.565716 4.705781 5.043776 5.097799 0.000000 1.400699 3.415708 1.333629 1.358474 4.462427 2.312346 3.397355 4.377338 5.047965 3.371835 4.422963 5.754618 5.640367 2.198699 0.000000 3.416684 2.731373 3.876941 5.371261 2.188846 2.120571 1.109399 3.453881 2.857059 2.875351 3.509067 2.638945 4.672337 2.663512 4.104789 0.000000 2.665800 3.434896 3.437251 4.306928 2.200762 2.173960 1.107322 3.982559 3.505041 3.512401 2.737606 2.832082 5.467062 2.811777 3.288616 1.778699 0.000000 2.844721 5.134137 4.870113 4.891752 2.850737 2.848330 3.351855 1.109091 2.175244 2.166902 2.843593 4.297698 2.164518 4.306749 4.144831 4.077226 4.141808 0.000000 4.576812 5.944214 6.421714 6.858233 2.188688 4.002233 3.500942 2.187398 1.108575 3.496685 2.743965 2.804988 2.775378 5.472032 5.931231 3.859628 4.350595 2.520365 0.000000 4.444721 4.651410 5.713199 6.763421 2.185984 3.334955 2.822587 2.171195 1.111613 2.782157 3.508231 2.676382 2.765554 4.503686 5.596178 2.691335 3.852370 3.084159 1.780094 0.000000 3.414945 2.798997 3.904147 5.371988 3.447022 2.137410 2.875135 2.183892 2.811509 1.109317 4.539273 4.523359 2.757792 2.707440 4.113730 2.736024 3.877536 3.086639 3.813059 2.602542 0.000000 2.637935 3.450918 3.407013 4.257729 4.041633 2.172138 3.513675 2.198949 3.503684 1.106735 4.578233 5.452469 2.795961 2.806731 3.248340 3.865918 4.321655 2.503052 4.354636 3.803434 1.781533 0.000000 4.138836 6.535076 6.273344 6.029625 2.196888 4.255118 3.528343 3.565246 2.794395 4.528696 1.106392 2.771620 4.709106 5.738236 5.451554 4.352670 3.772024 3.167608 2.517108 3.756748 5.220321 5.283854 0.000000 3.435792 5.774855 5.264985 5.019386 2.199277 3.707661 2.826857 4.188513 3.525011 4.573058 1.106392 2.744007 5.625723 4.921526 4.490511 3.761839 2.545568 3.846613 3.759279 4.352195 5.270781 5.320530 1.787748 0.000000 2.462073 5.438150 4.732329 4.286931 2.217756 2.995771 2.833146 2.903606 2.856278 3.451850 1.102146 3.502262 4.288988 4.435975 3.768968 3.886412 3.047276 2.254001 3.126651 3.897187 4.374172 3.993420 1.792696 1.780268 0.000000 5.395115 6.379341 6.970886 7.510607 2.200793 4.786882 3.494448 4.284321 2.794320 5.046987 2.758786 1.106219 5.244187 6.030162 6.592893 3.685505 3.834065 4.551785 2.611896 3.014600 5.230485 6.086903 2.549032 3.074499 3.793667 0.000000 5.162901 5.104620 6.199655 7.289655 2.207423 4.137482 2.769194 4.183821 2.773678 4.465698 3.499891 1.106245 5.151373 5.057347 6.163841 2.426952 3.228218 4.784719 3.171293 2.449754 4.327195 5.570961 3.787690 3.775721 4.380918 1.788746 0.000000 4.851916 5.557249 6.044978 6.703150 2.205816 4.275168 2.765581 4.787412 3.509919 5.049124 2.777970 1.106462 6.049429 5.221378 5.795071 2.940088 2.631373 5.025722 3.820164 3.710026 5.239349 6.078146 3.143496 2.539779 3.789490 1.787272 1.789044 0.000000 5.229443 6.506377 6.912175 7.290033 4.271684 4.762532 5.056998 2.198459 2.807694 3.508977 4.686852 5.242636 1.105685 6.058143 6.444342 5.361623 6.057979 2.518489 2.572356 3.121572 3.784004 3.808856 4.566356 5.789407 4.483292 5.173686 5.400174 6.255612 0.000000 4.658000 5.718583 5.973903 6.436969 4.798572 4.251997 5.064395 2.202885 3.523268 2.791273 5.251392 6.040426 1.105956 5.260252 5.614882 5.363548 6.055499 2.519070 3.794688 3.786369 3.099499 2.592722 5.459789 6.282098 4.768927 6.261322 6.144932 6.954499 1.787615 0.000000 5.121097 5.352677 6.263126 7.206581 4.277211 4.223220 4.618526 2.196250 2.818828 2.806167 5.179452 5.179852 1.107033 5.203478 6.142709 4.596124 5.715157 3.095089 3.138607 2.572042 2.566014 3.172172 5.359011 6.197635 5.059711 5.393652 5.014029 6.193184 1.787168 1.787084 0.000000 2.506384 5.482375 3.298845 1.016852 5.462079 3.972099 4.839173 5.351762 6.084733 4.805732 4.811498 6.786718 6.560960 4.253067 2.068653 5.771029 4.592122 4.698543 6.716913 6.887860 5.763665 4.544879 5.655621 4.759011 3.924395 7.425541 7.448299 6.749553 7.148857 6.422215 7.316270 0.000000 3.262703 5.029578 2.634465 1.016589 6.364143 4.362305 5.350953 6.268988 7.019983 5.320331 6.041335 7.606337 7.442294 3.973697 2.050089 6.058560 5.017286 5.857447 7.827982 7.630161 6.064389 4.967087 7.014050 5.913970 5.288672 8.413384 8.092236 7.495808 8.206438 7.244879 8.022899 1.769053 0.000000 C11H18N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,4,3,2,1/E:(2,3)/CRV:8.3,9.3,13.2,14.1/rA:33OO1N2NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;;s5s8;s6s8;s5;s5;s8;s2s3s6;s1s3s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8186757 0.4369282 0.4131130 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= 8001 NPrTT= 40272 LenC2= 7548 LenP2D= 25482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.86D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.635291169424 -688.534244362697 0.101046806726 -688.886231001511 -0.351986638814 -688.732075719288 0.154155282223 -689.018108307196 -0.286032587908 -689.050124545365 -0.032016238170 -689.052134638090 -0.002010092725 -689.052881062724 -0.000746424634 -689.052953260936 -0.000072198212 -689.052965779384 -0.000012518448 -689.053114030701 -0.000148251317 -689.053113744619 0.000000286082 -689.053114343202 -0.000000598582 -689.053114463017 -0.000000119816 -689.053114514680 -0.000000051663 -689.053114516716 -0.000000002036 -689.053114516897 -0.000000000181 -689.053114516932 -0.000000000035 -689.053114516945 -0.000000000013 -689.053114517 19 6.856849171016e+02 -3.770009239782e+03 1.313352075334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.20D+02 9.76D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 4.32D+01 2.45D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.29D-01 3.95D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 4.90D-05 5.84D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 4.41D-09 7.97D-06. 5 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 3.42D-13 5.83D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 2.53D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.804 3.707 119.416 8.694 7.448 135.624 230.353 9.199 183.369 19.575 34.805 288.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126.900S 2017-11-20T01:02:43.000+01:00 -18.81822 -18.74275 -14.05405 -13.99510 -10.04722 -9.99543 -9.97644 -9.91545 -9.90416 -9.90318 -9.90257 -9.89000 -9.88437 -9.88220 -9.87853 -1.02059 -0.94442 -0.88147 -0.83475 -0.77250 -0.71727 -0.70171 -0.62124 -0.61466 -0.61247 -0.60776 -0.55581 -0.54722 -0.51560 -0.48789 -0.48314 -0.46734 -0.43112 -0.43037 -0.41466 -0.39875 -0.38848 -0.38132 -0.37543 -0.36062 -0.35256 -0.34454 -0.33877 -0.33637 -0.33067 -0.32584 -0.31756 -0.31280 -0.30314 -0.28899 -0.27687 -0.27127 -0.26911 -0.25591 -0.23839 -0.22595 -0.19974 -0.06221 0.01360 0.02365 0.05705 0.07338 0.08446 0.08643 0.09687 0.10619 0.11437 0.11916 0.12566 0.13474 0.13630 0.14313 0.14883 0.15321 0.15501 0.15999 0.16570 0.17639 0.18163 0.18478 0.19195 0.19752 0.20757 0.21436 0.22489 0.22732 0.23794 0.23941 0.24209 0.25110 0.25940 0.26849 0.27399 0.27643 0.28240 0.28908 0.30688 0.32055 0.33015 0.34253 0.34893 0.35614 0.35794 0.36859 0.37507 0.38699 0.39651 0.40466 0.41077 0.41561 0.43347 0.43760 0.44433 0.45271 0.46459 0.47094 0.49907 0.50668 0.52193 0.52595 0.54285 0.55506 0.58033 0.59252 0.60879 0.61989 0.63459 0.65574 0.68695 0.70456 0.74006 0.77944 0.79846 0.81138 0.84677 0.85680 0.86917 0.87790 0.88932 0.89670 0.90591 0.93591 0.94387 0.96983 0.98858 1.01015 1.01478 1.03805 1.05287 1.07073 1.07293 1.09493 1.10239 1.12129 1.13266 1.14618 1.17672 1.19190 1.20501 1.21073 1.23930 1.26065 1.29048 1.31814 1.36745 1.40785 1.44588 1.45916 1.47497 1.72783 1.79862 22.36520 22.44076 22.54071 22.57057 22.59310 22.64986 22.65323 22.66490 22.68531 22.70153 22.71243 31.42608 31.52256 41.53754 41.57117 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 O O N N 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 H -0.284854 -0.204472 -0.088818 -0.583162 0.360549 0.183459 -0.519285 -0.028118 -0.472903 -0.489886 -0.743284 -0.752406 -0.751363 -0.013819 0.204391 0.244697 0.220203 0.230206 0.201774 0.194764 0.231130 0.223343 0.204362 0.205958 0.239960 0.213247 0.215046 0.213507 0.217794 0.216713 0.211419 0.344102 0.355745 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 O O N N C C C C C C C C C C C -0.284854 -0.204472 -0.088818 0.116685 0.360549 0.183459 -0.054385 0.202089 -0.076365 -0.035412 -0.093004 -0.110606 -0.105437 -0.013819 0.204391 0.00000 4.23018024e-01 -5.90602396e-01 -2.21335101e+00 1.50804368e+02 3.70659198e+00 1.19416144e+02 8.69401812e+00 7.44809625e+00 1.35623914e+02 -10.9323 -0.0005 -0.0003 0.0008 7.5881 13.7205 53.2516 84.5506 113.0689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2489 84.5069 113.0652 143.0676 155.3053 180.2405 204.4141 215.7170 223.9736 246.2211 261.5186 274.2523 295.1938 326.1654 343.5668 358.6993 399.4079 418.5930 445.2091 478.0721 480.0921 507.4380 528.5222 581.0090 614.6756 660.6888 678.6025 707.7300 759.1933 768.0123 836.0493 853.0640 856.7480 878.2330 899.2547 917.6573 932.3846 936.9880 960.3823 983.7066 1005.9264 1016.1651 1053.2373 1067.3390 1093.7957 1102.4405 1141.7923 1166.3171 1183.3313 1192.1577 1216.2952 1252.2496 1279.4895 1283.8471 1296.6159 1304.1564 1337.4954 1343.2325 1355.5694 1366.3463 1376.8670 1386.0438 1395.1218 1438.2467 1445.3025 1456.1707 1465.8025 1471.8159 1475.2068 1476.9339 1481.1168 1491.7763 1562.4234 1618.0583 1697.9028 2948.0051 2966.9959 2968.7811 2974.0079 2975.4882 2979.4947 2983.8986 3015.6037 3035.8850 3043.7198 3061.7773 3064.2504 3066.4223 3068.0991 3069.4866 3097.4210 3559.4885 3711.2928 4.4234 3.7878 4.8001 2.5667 3.7961 4.5136 1.1101 1.1232 2.1821 1.7381 2.9157 1.6522 2.4891 2.5365 3.2508 3.2067 2.0887 2.2443 1.9057 2.2966 1.2268 3.0737 1.1969 4.5719 8.8303 5.2411 7.9221 7.9634 5.8288 3.6481 2.5495 2.0211 1.7703 4.5846 2.4320 1.9441 2.1046 1.4647 1.6881 1.6121 1.5052 2.0110 1.9143 2.2037 2.4746 1.4416 4.2139 2.4000 2.3820 2.6906 2.5964 1.9775 1.6779 1.3007 1.3015 1.6702 1.4983 1.6493 1.6278 2.8450 1.2323 1.2149 1.2144 1.0813 1.0832 1.0789 1.0529 1.0598 1.0464 1.0574 1.0593 1.0586 1.8269 2.5609 8.6548 1.0615 1.0357 1.0360 1.0580 1.0670 1.0436 1.0695 1.0998 1.1006 1.1013 1.0995 1.0992 1.0992 1.0989 1.0990 1.0973 1.0449 1.1058 0.0074 0.0159 0.0362 0.0310 0.0539 0.0864 0.0273 0.0308 0.0645 0.0621 0.1175 0.0732 0.1278 0.1590 0.2261 0.2431 0.1963 0.2317 0.2226 0.3093 0.1666 0.4663 0.1970 0.9093 1.9657 1.3479 2.1494 2.3501 1.9794 1.2678 1.0499 0.8666 0.7656 2.0834 1.1587 0.9645 1.0780 0.7576 0.9174 0.9191 0.8974 1.2234 1.2511 1.4792 1.7444 1.0323 3.2367 1.9236 1.9651 2.2530 2.2630 1.8270 1.6184 1.2632 1.2892 1.6737 1.5792 1.7533 1.7623 3.1293 1.3765 1.3751 1.3927 1.3178 1.3331 1.3478 1.3328 1.3526 1.3417 1.3590 1.3691 1.3880 2.6276 3.9504 14.7005 5.4356 5.3716 5.3800 5.5135 5.5658 5.4583 5.6105 5.8926 5.9765 6.0115 6.0729 6.0812 6.0895 6.0948 6.1009 6.2025 7.8002 8.9735 3.1275 2.3411 0.8381 0.7022 1.4804 6.4849 0.1008 0.3174 1.4524 2.5894 1.7781 1.0171 1.3106 1.7202 0.5586 1.1441 0.0582 1.7602 2.1554 24.8359 59.6519 15.9629 196.0225 0.0388 0.2015 9.0662 12.3248 15.1019 8.3708 3.1083 0.5627 5.4239 4.3845 68.7883 17.2622 12.1245 7.9237 2.1995 1.3712 5.7436 6.4486 40.1403 20.3657 11.9970 7.0002 0.6300 61.0781 16.9140 45.5011 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