Gaussian 09 GINC-KIMIK2034 CBGUSER 000089532 EM64L-G09RevD.01 17-Jun-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 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7541.inp" -scrdir="/scratch/" chk=000089532.chk nprocshared=4 mem=7GB #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 000089532 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 2 3 4 16 3 8 9 5 17 6 7 18 10 19 20 11 14 21 12 13 22 23 24 25 26 27 13 28 29 12 30 31 32 33 15 34 35 36 37 38 39 1.5076 1.503 1.5033 1.0845 1.5042 1.4913 1.4923 1.4943 1.0843 1.5422 1.5228 1.092 1.5307 1.0901 1.0974 1.5235 1.5224 1.0992 1.5142 1.3529 1.0956 1.0951 1.095 1.0967 1.0878 1.0974 1.5246 1.0984 1.0985 1.522 1.0946 1.0975 1.0959 1.094 1.5137 1.0949 1.0952 1.0945 1.0926 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 3 3 4 1 1 3 3 8 1 1 2 2 5 1 1 1 6 6 7 3 3 3 10 10 19 4 4 4 11 11 14 4 4 12 2 2 2 22 22 23 2 2 2 25 25 26 5 5 5 13 13 28 6 6 6 12 12 30 7 7 7 11 11 32 7 7 10 6 6 6 34 34 35 13 13 13 37 37 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 4 16 4 16 16 8 9 8 9 9 5 17 5 17 17 6 7 18 7 18 18 10 19 20 19 20 20 11 14 21 14 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 10 15 15 34 35 36 35 36 36 37 38 39 38 39 39 120.2179 118.8622 118.8536 115.8051 113.174 120.9086 116.6948 119.9946 116.9789 112.8108 118.4934 117.1373 121.3173 118.4489 112.0992 111.1508 115.4114 114.3326 103.4098 106.8486 104.7435 111.4263 115.8563 107.685 107.6044 108.4795 105.429 103.1233 113.3285 110.484 112.5807 108.8185 108.3836 108.7324 126.9399 124.3267 111.6444 110.7187 110.8208 107.5513 107.6154 108.3422 109.4897 119.6265 109.0695 106.2012 106.4449 105.231 119.436 106.7396 108.4244 107.5872 107.57 106.3974 103.3286 112.3307 111.1204 111.8776 110.2919 107.895 104.2396 109.7581 113.0138 110.0547 110.2005 109.4635 126.803 121.6819 111.5144 110.5264 111.5612 110.8487 107.8672 107.8176 108.0791 113.7818 110.0477 110.0127 107.7513 106.6771 108.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 4 16 16 4 4 16 16 2 2 2 3 3 3 16 16 16 8 8 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 1 1 1 2 2 2 17 17 17 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 3 3 3 19 19 19 20 20 20 4 4 4 14 14 14 21 21 21 4 4 4 11 11 11 21 21 21 4 4 4 13 13 13 4 4 12 12 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 8 9 8 9 5 17 5 17 6 7 18 6 7 18 6 7 18 5 17 5 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 19 20 10 19 20 10 19 20 11 14 21 11 14 21 11 14 21 12 13 12 13 12 13 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 11 32 33 11 32 33 10 15 10 15 7 15 7 15 7 15 7 32 33 7 32 33 7 32 33 37 38 39 37 38 39 -143.0056 0.7797 4.2423 148.0276 1.5577 140.9539 -138.3923 1.0039 108.674 -133.9968 -12.3923 178.7573 -63.9135 57.6911 -40.3026 77.0266 -161.3689 142.3167 -3.8335 -0.4471 -146.5973 -34.1525 85.6468 -154.1019 36.5843 156.3836 -83.3651 -179.2191 -59.4198 60.8316 -85.2514 37.5515 158.6397 -153.2605 -30.4576 90.6306 61.3871 -175.81 -54.7218 69.887 -53.5639 -171.2633 140.4868 17.0359 -100.6635 -71.4232 165.1258 47.4265 157.6733 -80.3263 41.5267 33.2539 155.2543 -82.8927 -76.9622 45.0382 166.8912 -134.0404 46.2994 -12.4439 167.896 99.3243 -80.3358 -65.0063 172.8516 58.5894 63.0206 -59.1216 -173.3838 176.6196 54.4774 -59.7848 -42.0164 -162.767 76.2508 -164.5187 74.7307 -46.2516 75.3109 -45.4397 -166.4219 -175.9895 -55.9759 64.5244 -59.4296 60.5841 -178.9156 60.9913 -178.995 -58.4947 -13.194 104.6504 -132.8539 166.4771 -75.6785 46.8172 2.0012 -177.6663 -177.6091 2.7234 8.855 -171.4492 130.5771 -49.727 -115.1553 64.5406 33.9805 -83.6598 155.5245 155.0384 37.3982 -83.4175 -84.8622 157.4976 36.6819 7.004 -114.0251 126.6252 -172.7098 66.2611 -53.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9158 LenP2D= 30698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00422 0.00487 0.00623 0.00690 0.00833 0.00879 0.01071 0.01303 0.01457 0.01700 0.02125 0.02211 0.02366 0.02516 0.03029 0.03258 0.03856 0.04085 0.04116 0.04307 0.04406 0.04598 0.05072 0.05385 0.05535 0.05551 0.05603 0.05614 0.05683 0.05812 0.05864 0.05933 0.06211 0.06467 0.06830 0.06903 0.07145 0.07193 0.07661 0.08097 0.08267 0.08537 0.09101 0.09871 0.10285 0.10344 0.12074 0.12153 0.12507 0.13378 0.14969 0.15849 0.15979 0.16000 0.16000 0.16000 0.16000 0.16011 0.16054 0.16096 0.16194 0.16240 0.16465 0.17196 0.18373 0.18488 0.20631 0.22056 0.24142 0.24868 0.25393 0.26331 0.27626 0.28435 0.28970 0.29253 0.30121 0.30296 0.30688 0.30877 0.31316 0.32236 0.32405 0.33164 0.33470 0.33795 0.33838 0.33896 0.33967 0.33991 0.34048 0.34111 0.34143 0.34165 0.34193 0.34232 0.34234 0.34243 0.34261 0.34288 0.34297 0.34348 0.34490 0.34679 0.34900 0.35378 0.35474 0.35983 0.40759 0.53004 RFO step: Lambda=-1.30273878D-07. 1 2 3 0.00100375 0.00000178 0.00000000 0.00000172 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.93467 2.90678 2.88615 2.07778 2.92161 2.89147 2.88702 2.87895 2.07831 2.95343 2.92361 2.10086 2.92526 2.08881 2.09561 2.92363 2.90659 2.10163 2.91044 2.58230 2.08997 2.09358 2.09324 2.09281 2.08452 2.09278 2.89578 2.10175 2.10371 2.92920 2.08873 2.09562 2.09865 2.08872 2.88378 2.09039 2.09303 2.08974 2.08206 2.09701 2.09488 2.16177 2.00914 2.08351 2.02558 1.96812 2.02563 2.12428 2.02826 2.11481 1.96483 2.05490 2.02267 2.17792 2.00878 1.97216 1.96872 2.00879 1.91268 1.82140 1.85411 1.88955 1.93749 1.94468 1.91667 1.90448 1.90185 1.85651 1.80027 1.99344 1.87579 2.00392 1.88335 1.89962 1.88631 2.23752 2.15926 1.94595 1.93788 1.93758 1.87980 1.87953 1.88029 1.93003 1.98056 1.92250 1.87564 1.87855 1.87270 2.06462 1.89917 1.89552 1.87080 1.88953 1.83032 1.81105 1.97103 1.90912 1.97035 1.92334 1.87847 1.83000 1.92920 1.96788 1.91566 1.95810 1.86384 2.22059 2.11477 1.94780 1.94346 1.93189 1.94173 1.88036 1.88241 1.88143 1.97328 1.93964 1.92648 1.88275 1.87994 1.85688 -2.55569 -0.04999 -0.00729 2.49842 0.03266 2.44530 -2.41625 -0.00361 1.86511 -2.33069 -0.19661 3.11767 -1.07813 1.05595 -0.69542 1.39196 -2.75714 2.59876 0.01087 0.10415 -2.48373 -0.57758 1.51865 -2.67327 0.59404 2.69027 -1.50165 -3.14022 -1.04398 1.04728 -1.46118 0.64790 2.74773 -2.70292 -0.59385 1.50598 1.06440 -3.10971 -1.00989 1.23816 -0.88838 -2.94078 2.49073 0.36420 -1.68820 -1.19458 2.96207 0.90967 2.76325 -1.33331 0.77593 0.57063 2.75726 -1.41668 -1.42421 0.76243 2.87167 -2.39481 0.76155 -0.22771 2.92865 1.74191 -1.38491 -1.19275 2.95161 0.96848 0.95709 -1.18174 3.11832 2.97743 0.83861 -1.14452 -0.70232 -2.84181 1.34992 -2.88215 1.26155 -0.82991 1.27950 -0.85999 -2.95145 3.13550 -1.05643 1.03503 -1.07310 1.01815 3.10961 1.03955 3.13080 -1.06093 -0.20366 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-0.00007 -0.00001 -0.00013 0.00039 0.00026 0.00083 0.00066 0.00091 0.00072 0.00055 0.00081 0.00080 0.00063 0.00089 0.00013 0.00010 0.00014 0.00002 -0.00001 0.00002 -0.00005 -0.00008 -0.00005 -0.00002 -0.00003 -0.00009 0.00008 0.00007 0.00001 0.00008 0.00007 0.00001 0.00008 0.00031 0.00011 0.00019 0.00043 0.00023 0.00058 0.00015 0.00044 0.00001 -0.00096 -0.00056 -0.00078 -0.00038 -0.00098 -0.00058 -0.00013 -0.00039 -0.00026 -0.00018 -0.00044 -0.00031 -0.00015 -0.00041 -0.00028 0.00399 0.00415 0.00407 0.00363 0.00378 0.00370 2.93462 2.90678 2.88617 2.07783 2.92179 2.89132 2.88736 2.87891 2.07835 2.95327 2.92342 2.10091 2.92514 2.08883 2.09554 2.92360 2.90651 2.10168 2.91036 2.58230 2.08996 2.09358 2.09323 2.09273 2.08448 2.09266 2.89556 2.10182 2.10373 2.92915 2.08870 2.09563 2.09868 2.08876 2.88385 2.09035 2.09304 2.08971 2.08205 2.09704 2.09482 2.16214 2.00879 2.08370 2.02512 1.96821 2.02592 2.12393 2.02849 2.11456 1.96490 2.05498 2.02206 2.17838 2.00832 1.97246 1.96881 2.00846 1.91246 1.82146 1.85434 1.88978 1.93744 1.94455 1.91678 1.90462 1.90173 1.85656 1.80027 1.99349 1.87564 2.00399 1.88328 1.89968 1.88634 2.23750 2.15925 1.94595 1.93781 1.93760 1.87982 1.87955 1.88031 1.92996 1.98020 1.92234 1.87575 1.87886 1.87292 2.06490 1.89917 1.89538 1.87077 1.88953 1.83016 1.81109 1.97095 1.90913 1.97040 1.92333 1.87848 1.82998 1.92938 1.96777 1.91580 1.95813 1.86365 2.22071 2.11456 1.94790 1.94347 1.93188 1.94167 1.88035 1.88249 1.88142 1.97314 1.93970 1.92656 1.88268 1.88002 1.85688 -2.55542 -0.04966 -0.00680 2.49896 0.03276 2.44520 -2.41593 -0.00350 1.86469 -2.33121 -0.19723 3.11760 -1.07831 1.05567 -0.69591 1.39137 -2.75783 2.59864 0.01010 0.10394 -2.48461 -0.57825 1.51797 -2.67397 0.59352 2.68973 -1.50220 -3.14077 -1.04455 1.04670 -1.46196 0.64696 2.74672 -2.70342 -0.59450 1.50526 1.06374 -3.11053 -1.01076 1.23782 -0.88877 -2.94122 2.49052 0.36393 -1.68852 -1.19436 2.96224 0.90979 2.76284 -1.33359 0.77566 0.57055 2.75731 -1.41663 -1.42467 0.76208 2.87133 -2.39476 0.76148 -0.22772 2.92853 1.74229 -1.38465 -1.19192 2.95226 0.96939 0.95781 -1.18119 3.11913 2.97824 0.83924 -1.14363 -0.70219 -2.84171 1.35006 -2.88213 1.26153 -0.82988 1.27944 -0.86008 -2.95149 3.13548 -1.05646 1.03494 -1.07302 1.01822 3.10962 1.03963 3.13087 -1.06091 -0.20358 1.85993 -2.33875 2.92416 -1.29550 0.78900 0.03655 -3.11305 -3.08829 0.04529 0.20458 -2.92964 2.35781 -0.77641 -1.95964 1.18933 0.56072 -1.51198 2.70215 2.70061 0.62791 -1.44115 -1.48162 2.72886 0.65980 0.22269 -1.89737 2.32978 -2.92576 1.23736 -0.81867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.008727 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655200e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 2 3 4 16 3 8 9 5 17 6 7 18 10 19 20 11 14 21 12 13 22 23 24 25 26 27 13 28 29 12 30 31 32 33 15 34 35 36 37 38 39 1.553 1.5382 1.5273 1.0995 1.546 1.5301 1.5277 1.5235 1.0998 1.5629 1.5471 1.1117 1.548 1.1053 1.1089 1.5471 1.5381 1.1121 1.5401 1.3665 1.106 1.1079 1.1077 1.1075 1.1031 1.1075 1.5324 1.1122 1.1132 1.5501 1.1053 1.109 1.1106 1.1053 1.526 1.1062 1.1076 1.1058 1.1018 1.1097 1.1086 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 3 3 4 1 1 3 3 8 1 1 2 2 5 1 1 1 6 6 7 3 3 3 10 10 19 4 4 4 11 11 14 4 4 12 2 2 2 22 22 23 2 2 2 25 25 26 5 5 5 13 13 28 6 6 6 12 12 30 7 7 7 11 11 32 7 7 10 6 6 6 34 34 35 13 13 13 37 37 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 4 16 4 16 16 8 9 8 9 9 5 17 5 17 17 6 7 18 7 18 18 10 19 20 19 20 20 11 14 21 14 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 10 15 15 34 35 36 35 36 36 37 38 39 38 39 39 123.8605 115.1155 119.3763 116.0569 112.7647 116.0599 121.7123 116.2107 121.1697 112.5766 117.7372 115.8907 124.7854 115.0948 112.9965 112.7996 115.0955 109.5884 104.3587 106.2326 108.2631 111.0102 111.4221 109.8174 109.1186 108.9679 106.37 103.1477 114.2154 107.4746 114.8161 107.9079 108.8401 108.0774 128.2006 123.7164 111.4946 111.0323 111.0149 107.7046 107.6893 107.7329 110.5826 113.4776 110.1513 107.4663 107.6332 107.2976 118.2939 108.8142 108.6051 107.1891 108.2622 104.8695 103.7658 112.9316 109.3845 112.8929 110.1993 107.6286 104.8514 110.5352 112.7512 109.7594 112.1909 106.7902 127.2305 121.1676 111.6007 111.3518 110.6894 111.2527 107.7366 107.8541 107.7979 113.0609 111.1333 110.3793 107.8739 107.7124 106.3916 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4 4 16 16 4 4 16 16 2 2 2 3 3 3 16 16 16 8 8 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 1 1 1 2 2 2 17 17 17 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 3 3 3 19 19 19 20 20 20 4 4 4 14 14 14 21 21 21 4 4 4 11 11 11 21 21 21 4 4 4 13 13 13 4 4 12 12 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 8 9 8 9 5 17 5 17 6 7 18 6 7 18 6 7 18 5 17 5 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 19 20 10 19 20 10 19 20 11 14 21 11 14 21 11 14 21 12 13 12 13 12 13 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 11 32 33 11 32 33 10 15 10 15 7 15 7 15 7 15 7 32 33 7 32 33 7 32 33 37 38 39 37 38 -146.4304 -2.8641 -0.4174 143.1489 1.8713 140.1052 -138.4409 -0.207 106.8628 -133.5388 -11.2651 178.6294 -61.7722 60.5015 -39.8447 79.7537 -157.9726 148.8978 0.623 5.9674 -142.3073 -33.0931 87.0122 -153.1672 34.0358 154.1411 -86.0383 -179.9212 -59.8159 60.0047 -83.7192 37.1218 157.4332 -154.8661 -34.0251 86.2863 60.9854 -178.1735 -57.8622 70.9411 -50.9005 -168.4943 142.7085 20.8669 -96.7268 -68.4443 169.7141 52.1204 158.3223 -76.3929 44.4577 32.6946 157.9794 -81.17 -81.6011 43.6838 164.5343 -137.2127 43.6338 -13.047 167.7995 99.8038 -79.3497 -68.3396 169.1146 55.4898 54.837 -67.7088 178.6664 170.5944 48.0486 -65.5762 -40.2402 -162.8239 77.3446 -165.1351 72.2813 -47.5502 73.3097 -49.2739 -169.1054 179.651 -60.5291 59.3028 -61.4843 58.3357 178.1675 59.5616 179.3816 -60.7866 -11.6689 106.5484 -134.0071 167.5314 -74.2514 45.1932 2.0612 -178.3731 -176.9713 2.5944 11.7767 -167.8237 135.1371 -44.4632 -112.2227 68.177 32.1347 -86.6073 154.8364 154.7439 36.0019 -82.5544 -84.8821 156.376 37.8196 12.5303 -108.9491 133.2537 -167.8417 70.679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507561 0.000000 1.502970 1.504225 0.000000 1.503324 2.610362 2.588359 0.000000 2.575804 2.613881 1.494318 2.941529 0.000000 2.512290 3.593039 3.917189 1.542237 4.474427 0.000000 2.558030 3.818163 3.215378 1.522777 3.103011 2.405543 0.000000 2.608866 1.491250 2.594094 3.893789 3.881593 4.550512 5.137072 0.000000 2.553626 1.492294 2.554672 2.934818 2.958432 3.873438 4.203103 2.485213 0.000000 3.186907 3.813961 2.499441 3.181697 1.530705 4.621623 2.574137 5.084715 4.285056 0.000000 3.731454 4.888887 4.957037 2.401388 5.151720 1.523548 2.396510 5.994487 4.989050 4.935791 0.000000 3.694884 5.032189 4.634696 2.468359 4.611547 2.388913 1.514235 6.251356 5.338880 3.979933 1.522020 0.000000 3.141694 4.225469 3.181626 2.573994 2.638441 3.721172 1.352907 5.558233 4.674628 1.524622 3.696011 2.536482 0.000000 3.237943 3.770748 4.597737 2.560436 5.241129 1.522421 3.761781 4.479319 3.688693 5.728991 2.533823 3.772123 5.032885 0.000000 4.582653 5.719953 4.587070 3.956782 3.936202 4.849472 2.504574 7.011880 6.173460 2.511693 4.448586 3.002657 1.513729 6.251666 0.000000 1.084542 2.242194 2.203247 2.172427 3.438146 2.656820 2.990821 2.817626 3.482254 3.809407 3.924988 3.871969 3.611144 3.467498 4.889216 0.000000 2.218366 2.234328 1.084260 3.471715 2.151210 4.683728 3.908102 2.787828 3.474485 2.861127 5.741722 5.288525 3.684183 5.432272 4.913624 2.469726 0.000000 2.192123 2.740462 2.915053 1.092042 2.906441 2.132452 2.087538 4.128105 2.477582 3.374342 2.730350 2.982081 2.955152 2.653566 4.331183 3.086928 3.949993 0.000000 2.895934 2.788247 2.200478 2.846462 1.090092 4.341273 3.140696 4.178885 2.561469 2.130887 4.904891 4.549105 2.898491 4.926788 4.208899 3.916942 3.087003 2.410558 0.000000 3.470390 3.170422 2.105621 4.015609 1.097413 5.537476 4.169809 4.188671 3.458501 2.147617 6.247291 5.678679 3.537096 6.220162 4.651202 4.260440 2.383091 3.920146 1.740444 0.000000 2.638562 3.859568 4.107142 2.184775 4.906245 1.099209 2.841767 4.569480 4.480625 4.963110 2.147063 2.731836 4.058326 2.140460 5.086463 2.316204 4.658687 3.046628 4.994077 5.935711 0.000000 2.767229 2.151611 2.759003 4.212418 4.200441 4.799844 5.288568 1.095604 3.442509 5.193684 6.244970 6.365657 5.640295 4.941129 6.999943 2.587162 2.571185 4.686060 4.725247 4.491220 4.576911 0.000000 3.091921 2.139790 3.480268 4.158305 4.731141 4.474899 5.552429 1.095142 2.746959 5.906157 5.970437 6.480576 6.186287 4.072874 7.656192 3.204599 3.794287 4.346952 4.867254 5.141221 4.483785 1.767294 0.000000 3.485818 2.140989 3.060488 4.734424 4.130496 5.530140 5.923065 1.095046 2.759392 5.480058 6.930531 7.139160 6.187919 5.400218 7.633979 3.810610 3.143292 4.813451 4.405283 4.163767 5.628332 1.767941 1.775736 0.000000 3.013460 2.126455 3.434541 3.212563 3.975461 3.721166 4.641315 2.744642 1.096718 5.194762 4.888599 5.540679 5.354752 3.114954 6.845543 3.785557 4.324794 2.740395 3.524559 4.546725 4.348975 3.742465 2.550781 3.133768 0.000000 2.831640 2.239451 2.804135 2.712900 2.679867 3.790401 3.758470 3.489831 1.087783 3.857693 4.616864 4.880759 4.170336 3.758907 5.606412 3.882209 3.842521 1.933514 1.932669 3.278877 4.584386 4.357911 3.790758 3.768636 1.746934 0.000000 3.447176 2.121633 3.052978 3.979106 3.315405 4.969576 5.150349 2.686705 1.097405 4.791952 6.070535 6.364275 5.441601 4.719985 6.911927 4.330962 3.802188 3.485715 2.937276 3.474603 5.544854 3.705207 3.028957 2.501957 1.757418 1.736314 0.000000 4.188436 4.659659 3.416333 4.016360 2.125588 5.452216 3.295201 5.959730 4.885438 1.098421 5.579869 4.572137 2.131438 6.510525 2.643720 4.883709 3.781974 3.987349 2.408843 2.394826 5.903306 6.151865 6.790166 6.237635 5.827437 4.292441 5.268030 0.000000 3.533164 4.192863 2.717471 3.844617 2.147680 5.196101 3.216497 5.251489 4.945265 1.098467 5.593759 4.539106 2.131247 6.376082 2.761628 3.903522 2.643228 4.245443 3.031558 2.455910 5.325865 5.144416 6.158205 5.624808 5.873310 4.702095 5.392094 1.759087 0.000000 4.568487 5.757177 5.886320 3.380574 6.188834 2.187831 3.345146 6.726178 5.920101 5.917030 1.094596 2.180888 4.605763 2.936366 5.177572 4.564102 6.599072 3.780980 5.987652 7.286035 2.427317 6.899380 6.594801 7.717220 5.704550 5.626609 7.012185 6.580452 6.491542 0.000000 4.233374 5.169237 5.329645 2.778910 5.313442 2.175057 2.849469 6.361529 4.947593 5.194299 1.097549 2.163290 4.044541 2.702207 4.796406 4.646862 6.233551 2.661658 4.845794 6.377708 3.061198 6.775028 6.305746 7.209400 4.792881 4.405978 5.980096 5.678060 6.008057 1.772302 0.000000 4.014770 5.474486 4.992517 3.087170 5.152811 2.824692 2.148481 6.548353 6.020678 4.399314 2.159078 1.095936 2.958376 4.278143 3.170402 3.900171 5.461683 3.834753 5.287021 6.189151 2.729751 6.483403 6.786144 7.492517 6.223929 5.699561 7.049958 5.082763 4.717742 2.397168 3.044533 0.000000 4.619825 5.872768 5.397320 3.313420 5.105582 3.330162 2.187507 7.176279 6.015613 4.310546 2.159506 1.094048 2.835282 4.568374 2.877599 4.901679 6.078669 3.569365 4.929303 6.124558 3.785309 7.347561 7.431744 8.006486 6.248013 5.397203 6.996383 4.662519 4.942493 2.678107 2.370448 1.788030 0.000000 4.198222 4.795059 5.618224 3.505669 6.295172 2.164618 4.519447 5.357884 4.747392 6.683314 2.787468 4.198303 5.847679 1.094913 6.940473 4.243624 6.394671 3.665741 5.994577 7.291229 2.485591 5.736966 4.827907 6.305833 4.081995 4.828743 5.750484 7.468547 7.296961 2.770107 2.984598 4.569572 4.943012 0.000000 3.666693 3.964064 4.823815 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17416 0.81409 0.72956 0.53990 0.88185 0.88888 0.91509 0.09088 0.07815 0.20201 1.17416 0.81411 0.73368 0.38758 0.86151 0.90970 0.88207 -0.06829 0.09356 -0.10586 1.17415 0.81416 0.72790 0.51069 0.91984 0.85398 0.91487 0.10768 0.05589 0.14535 1.17423 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0.24799 0.52310 0.27262 0.51961 0.27608 0.52272 0.24754 0.51573 0.26866 0.51503 0.27425 0.51505 0.27182 0.51552 0.25868 0.52097 0.26112 0.51449 0.27172 0.51828 0.28305 0.51830 0.27284 0.52082 0.25298 0.51891 0.27320 0.51711 0.25620 0.51882 0.26328 0.51637 0.26550 0.51565 0.27646 0.51676 0.25857 0.51820 0.23159 0.51386 0.26273 0.51413 0.26369 -0.1144 -0.0673 -0.0085 0.1330 -93.9825 -92.8616 -92.2070 0.8751 -0.2023 0.4449 -0.9655 0.1554 0.8101 0.8751 -0.2023 0.4449 10.6961 -11.6257 6.8602 4.6422 -3.1322 2.0497 2.4262 -2.6911 4.9121 1.3501 -2406.7596 -1783.7427 -362.5404 31.0038 -1.7213 31.4142 12.7161 -13.3199 2.6648 -698.1341 -461.1331 -351.4601 6.2474 -2.1805 10.6411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552962 0.000000 1.538199 1.546050 0.000000 1.527284 2.717960 2.646410 0.000000 2.620755 2.720063 1.523475 2.996820 0.000000 2.573941 3.715627 4.008914 1.562890 4.553575 0.000000 2.594312 3.925541 3.258077 1.547107 3.115115 2.456712 0.000000 2.615467 1.530100 2.611730 3.983131 3.993220 4.661196 5.197795 0.000000 2.690715 1.527743 2.677547 3.207783 3.209172 4.114328 4.505574 2.543638 0.000000 3.235038 3.922329 2.531461 3.250674 1.547982 4.707455 2.597944 5.138801 4.586588 0.000000 3.804944 5.033706 5.052570 2.436432 5.221102 1.547120 2.449191 6.126162 5.292787 5.016944 0.000000 3.764657 5.167732 4.712724 2.498863 4.645909 2.436715 1.540139 6.344315 5.655320 4.020535 1.550067 0.000000 3.187067 4.335767 3.222123 2.622147 2.644456 3.788267 1.366495 5.606963 4.989753 1.532379 3.759084 2.564329 0.000000 3.283348 3.875989 4.685127 2.603915 5.344647 1.538101 3.841275 4.618239 3.876286 5.844218 2.599390 3.852279 5.129260 0.000000 4.646930 5.844889 4.650256 4.005989 3.955878 4.911332 2.520823 7.064004 6.502942 2.529563 4.493473 3.011855 1.526029 6.344699 0.000000 1.099515 2.251690 2.249627 2.200252 3.498755 2.721386 3.048271 2.718396 3.566319 3.865911 4.011131 3.969681 3.675410 3.489563 4.978730 0.000000 2.247885 2.245462 1.099793 3.525699 2.199928 4.770913 3.948614 2.714602 3.552350 2.885986 5.835006 5.367135 3.721728 5.508833 4.980367 2.501411 0.000000 2.169567 2.785214 2.925371 1.111726 2.946204 2.156375 2.169672 4.206996 2.713079 3.480348 2.809355 3.068818 3.059309 2.685928 4.442567 3.082445 3.970263 0.000000 2.851537 2.849749 2.184690 2.800211 1.105349 4.311255 3.074120 4.301271 2.819163 2.176895 4.872309 4.492110 2.870292 4.936275 4.201924 3.892566 3.112633 2.353484 0.000000 3.544798 3.278352 2.167089 4.081497 1.108949 5.630423 4.195110 4.337368 3.639004 2.177604 6.321220 5.722459 3.557323 6.328545 4.684379 4.363812 2.498204 3.943566 1.772712 0.000000 2.677509 3.955942 4.173282 2.173324 4.953670 1.112133 2.843288 4.623230 4.680080 4.992258 2.165305 2.751300 4.069559 2.169650 5.096361 2.358951 4.713705 3.053008 4.941216 6.013314 0.000000 2.729731 2.191914 2.733525 4.221239 4.231860 4.850174 5.241669 1.105966 3.508851 5.130842 6.291928 6.355603 5.568004 5.042165 6.923924 2.443964 2.451821 4.694477 4.762094 4.591450 4.573711 0.000000 3.110783 2.187548 3.519906 4.274703 4.872129 4.606172 5.647252 1.107876 2.813154 5.995600 6.135429 6.605975 6.269755 4.241736 7.739277 3.093624 3.741412 4.464808 5.018668 5.309273 4.548506 1.787676 0.000000 3.521322 2.187190 3.099684 4.866641 4.292326 5.673025 6.027983 1.107695 2.814288 5.580695 7.103395 7.273031 6.282608 5.569987 7.731793 3.740131 3.076490 4.943325 4.614730 4.361152 5.705206 1.787354 1.789394 0.000000 3.161012 2.179471 3.562546 3.516607 4.222914 4.009642 4.975426 2.814722 1.107465 5.501561 5.250716 5.902410 5.688728 3.366808 7.196212 3.868296 4.401652 3.021491 3.769884 4.732898 4.587223 3.826757 2.630706 3.189864 0.000000 2.895756 2.212133 2.865930 2.926041 2.885812 3.962470 4.042248 3.521846 1.103078 4.163845 4.874222 5.169809 4.487368 3.867043 5.943892 3.929324 3.895209 2.127843 2.156920 3.397331 4.722670 4.378934 3.842298 3.827988 1.782298 0.000000 3.576544 2.173976 3.161304 4.240116 3.568916 5.217195 5.434872 2.783476 1.107452 5.079470 6.380380 6.671052 5.737345 4.944517 7.224896 4.405601 3.857479 3.721817 3.251290 3.665040 5.747208 3.802500 3.144615 2.597695 1.787729 1.780360 0.000000 4.272572 4.819486 3.476810 4.130167 2.178007 5.576451 3.343042 6.076900 5.266652 1.112200 5.692673 4.621568 2.143015 6.685471 2.619239 4.964871 3.821116 4.163866 2.551850 2.423190 5.960347 6.135336 6.953184 6.410308 6.222228 4.697107 5.646892 0.000000 3.553541 4.253484 2.726712 3.893904 2.176035 5.263324 3.241082 5.217007 5.181804 1.113234 5.667727 4.587963 2.157919 6.458593 2.825576 3.925505 2.634806 4.329542 3.088379 2.534140 5.328806 4.989808 6.149648 5.626267 6.108187 4.952203 5.607943 1.764011 0.000000 4.662747 5.915146 6.002789 3.428849 6.274368 2.224380 3.410955 6.865186 6.217552 6.007764 1.105310 2.226523 4.679337 3.000353 5.230764 4.673430 6.713256 3.864697 5.967865 7.380214 2.476223 6.961482 6.761197 7.891996 6.056580 5.875215 7.319851 6.695138 6.575652 0.000000 4.287338 5.298638 5.405778 2.805168 5.369105 2.182260 2.905387 6.510193 5.243957 5.282568 1.108955 2.195349 4.117254 2.762123 4.855447 4.715388 6.313192 2.730378 4.803206 6.423051 3.079466 6.839749 6.500028 7.406847 5.161416 4.656743 6.294344 5.812214 6.093560 1.787152 0.000000 4.130944 5.645989 5.115814 3.150076 5.223150 2.902655 2.192109 6.650483 6.355127 4.451223 2.190888 1.110560 2.993058 4.374568 3.170509 4.048489 5.583145 3.943481 5.265912 6.281518 2.780590 6.483084 6.908604 7.627966 6.593551 6.003984 7.370724 5.121671 4.775978 2.440413 3.081812 0.000000 4.690934 6.014430 5.465367 3.357995 5.121202 3.397754 2.215941 7.285864 6.358282 4.335367 2.217791 1.105302 2.851256 4.682389 2.858993 5.002526 6.147350 3.681395 4.869074 6.136212 3.824895 7.343277 7.585934 8.160946 6.647041 5.722477 7.331896 4.689847 4.984120 2.749948 2.443838 1.778822 0.000000 4.245401 4.890234 5.707456 3.563186 6.408580 2.197351 4.623047 5.464627 4.920440 6.810549 2.891560 4.313201 5.964030 1.106185 7.056231 4.258716 6.465754 3.729792 6.019504 7.410088 2.522010 5.809055 4.952523 6.441376 4.303082 4.946641 5.962014 7.657544 7.384835 2.873575 3.101487 4.686188 5.104758 0.000000 3.740717 4.112289 4.944314 2.873908 5.356080 2.190035 4.069361 5.035346 3.708458 5.948762 2.857954 4.126126 5.296327 1.107585 6.514478 4.212893 5.895520 2.510006 4.736520 6.290024 3.098391 5.632458 4.702290 5.860778 3.160845 3.477990 4.728023 6.658151 6.711425 3.387951 2.571477 4.863092 4.764890 1.787981 0.000000 3.011047 3.270654 4.347161 2.872348 5.243198 2.195843 4.312190 3.740559 3.334234 5.956709 3.553371 4.615047 5.483997 1.105842 6.822126 3.144823 5.088015 2.982837 4.937118 6.133921 2.528315 4.222338 3.221150 4.675707 2.702513 3.630072 4.332070 6.865211 6.475601 3.991032 3.789055 5.062919 5.526992 1.787910 1.788403 0.000000 5.034233 6.383631 5.330947 4.220156 4.826595 4.786347 2.679914 7.563623 7.058665 3.498655 4.115410 2.569481 2.204512 6.269726 1.101777 5.225665 5.680771 4.755944 4.997039 5.654106 4.888715 7.385367 8.129102 8.335988 7.626521 6.513537 7.882347 3.697970 3.759225 4.663256 4.567386 2.499899 2.283875 6.832794 6.505690 6.865673 0.000000 5.361067 6.412025 5.229588 4.612563 4.253408 5.578559 3.187310 7.730690 6.867599 2.885608 5.029504 3.630002 2.186609 6.919925 1.109689 5.845255 5.645210 4.812449 4.330197 4.853369 5.926216 7.699126 8.425121 8.320291 7.597106 6.169749 7.521744 2.542968 3.364263 5.804665 5.169389 3.984672 3.193593 7.660807 6.925979 7.447782 1.787688 0.000000 5.041218 6.195083 4.846578 4.697801 4.219989 5.657006 3.312534 7.276065 7.018303 2.688183 5.396558 3.906221 2.176208 7.115748 1.108561 5.246647 4.935449 5.232484 4.707180 4.788834 5.683461 6.999527 8.039476 7.886992 7.783504 6.567502 7.659846 2.746544 2.543741 6.088563 5.862964 3.843033 3.870215 7.836176 7.376942 7.485462 1.784940 1.776126 0.000000 0.7360525 0.5473223 0.3520939 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9124 LenP2D= 30395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.690641103945 -584.821219248917 -0.130578144971 -585.099736679941 -0.278517431024 -585.097556299537 0.002180380404 -585.105617130482 -0.008060830945 -585.106378768841 -0.000761638359 -585.106394765308 -0.000015996467 -585.106653165013 -0.000258399705 -585.106653481877 -0.000000316865 -585.106653615971 -0.000000134094 -585.106653701248 -0.000000085277 -585.106653721203 -0.000000019955 -585.106653721543 -0.000000000340 -585.106653721559 -0.000000000016 -585.106653721569 -0.000000000010 -585.106653722 15 5.829797404668e+02 -3.525680815827e+03 1.273407916008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50116511e-02 -2.64824544e-02 -3.32536255e-03 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 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 1 1 1 1 1 1 1 0.012878075 0.007364864 0.002524760 -0.003931773 0.001307002 -0.007822781 0.002207006 -0.014881900 -0.002674223 0.013104889 0.006128680 0.013037977 0.008272016 -0.012263896 0.000394533 -0.004840820 0.009373642 -0.013147504 0.000787062 -0.007579191 0.003106383 -0.005744583 0.001189019 0.009057436 -0.022495658 0.007902262 -0.017143090 0.001972266 0.001865443 -0.000449963 0.004872479 0.008102773 0.005596379 0.005416298 -0.002108007 -0.004356418 -0.000515701 -0.006179324 -0.000051421 -0.003787288 0.002774731 0.004444862 -0.001202099 0.004279379 0.000345636 -0.001845928 0.004121386 0.007984167 -0.004167023 -0.003168026 0.008497221 -0.009360119 0.001508616 -0.007427806 -0.003087277 0.007488398 -0.005072407 -0.001865273 -0.008251263 -0.003082283 0.000583105 -0.002955566 0.007022716 0.000525562 -0.001346254 0.006797032 -0.004497208 0.007294139 -0.000023051 -0.006630615 -0.003933343 -0.002229396 -0.002477306 0.007460269 -0.001907256 0.008615473 -0.002401706 0.000584585 -0.006774852 -0.003658901 -0.003578987 0.006558901 -0.006919200 -0.003304884 0.000967817 -0.006419954 0.006601558 0.002722729 0.007283129 0.001153129 -0.002015187 0.001141927 -0.006457082 0.006011012 0.001047478 0.006912516 0.008321443 -0.003530594 0.000181887 0.000415869 0.007712634 0.001175016 0.000418670 -0.000929874 -0.007201877 -0.007739699 -0.000415417 0.001468907 0.002979879 0.005698220 0.000739564 0.004532600 -0.006211333 -0.005579539 0.000815258 -0.007890243 0.003883703 0.022495658 0.006244000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.124792158664 -585.124819417300 -0.000027258635 -585.125032040903 -0.000212623603 -585.125032170214 -0.000000129311 -585.125032376435 -0.000000206221 -585.125032494053 -0.000000117618 -585.125032527558 -0.000000033504 -585.125032527846 -0.000000000289 -585.125032527928 -0.000000000081 -585.125032527914 0.000000000014 -585.125032528 10 5.818393114308e+02 -3.481730570597e+03 1.252120852957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.903740 -9.890036 -9.889315 -9.887577 -9.886949 -9.886030 -9.885664 -9.884820 -9.883064 -9.882479 -9.880626 -9.878857 -9.877653 -9.876415 -9.874128 -0.786494 -0.751580 -0.715196 -0.670674 -0.650780 -0.647823 -0.622544 -0.609444 -0.581664 -0.562555 -0.530830 -0.496492 -0.479701 -0.468886 -0.437543 -0.414533 -0.413704 -0.396957 -0.382782 -0.377625 -0.373507 -0.366689 -0.359666 -0.350714 -0.341136 -0.334943 -0.330250 -0.328517 -0.320607 -0.317438 -0.308286 -0.305208 -0.292940 -0.285564 -0.279283 -0.276203 -0.272498 -0.266700 -0.264284 -0.210374 -0.209453 -0.176221 0.002929 0.075484 0.085864 0.090157 0.091245 0.098948 0.106070 0.113952 0.117380 0.123707 0.132223 0.134060 0.137732 0.139385 0.148776 0.153036 0.156011 0.160032 0.165351 0.171970 0.173661 0.176344 0.180645 0.184925 0.191045 0.201742 0.202914 0.208061 0.210812 0.214000 0.218716 0.223255 0.228456 0.231888 0.234772 0.239422 0.251958 0.257909 0.264573 0.270329 0.277594 0.280542 0.295239 0.300992 0.307087 0.317917 0.327014 0.333137 0.339838 0.353668 0.357134 0.360281 0.368031 0.377366 0.390464 0.395577 0.404945 0.410934 0.426189 0.439027 0.441263 0.446709 0.456822 0.464920 0.469913 0.491497 0.494246 0.502460 0.508563 0.521612 0.530119 0.530805 0.547109 0.555501 0.565563 0.574588 0.591588 0.604049 0.633200 0.649122 0.661388 0.664678 0.709104 0.726922 0.818434 0.823289 0.841089 0.864455 0.881756 0.890567 0.923443 0.936970 0.956219 0.967671 0.989057 1.000639 1.008376 1.039809 1.051533 1.061113 1.074666 1.078450 1.094125 1.099473 1.120983 1.129698 1.138457 1.150117 1.155982 1.160352 1.173248 1.179078 1.184748 1.207524 1.247028 1.247882 1.272226 1.285654 1.318056 1.340482 1.366694 1.368839 1.414168 1.469681 1.543853 1.573275 22.404470 22.506911 22.575073 22.600392 22.628196 22.638163 22.647264 22.662349 22.677118 22.694456 22.702904 22.703804 22.719161 22.755230 22.835133 15.959011 15.956614 15.958169 15.956187 15.957001 15.956469 15.957294 15.957346 15.955360 15.956999 15.957213 15.956469 15.956692 15.955946 15.956724 1.376126 1.362290 1.387833 1.400456 1.387145 1.430769 1.363584 1.366900 1.449632 1.426768 1.457172 1.251641 1.211001 1.239579 1.218619 0.970134 1.111165 1.135597 1.016241 0.986690 0.996412 0.973253 1.007878 1.040884 1.049482 1.142874 1.058052 1.033750 1.096977 1.211466 1.150332 1.126338 1.251320 1.356609 1.350816 1.278651 1.295349 1.403216 1.159342 1.413533 1.388572 1.231714 1.373145 1.066205 1.049439 1.077307 1.282342 1.092094 1.121667 1.101147 1.142844 1.077306 1.009984 1.029099 1.161337 0.980949 1.090184 1.171677 0.966257 1.212832 1.277023 1.104987 1.057287 1.032020 1.223216 1.192774 1.240862 1.189391 1.322796 1.130057 1.199111 1.167217 1.321932 1.339820 1.213206 1.302633 1.212186 1.224938 1.410360 1.315585 1.588519 1.375911 1.445152 1.252443 1.466257 1.427033 1.523203 1.475974 1.411600 1.413038 1.520857 1.875329 2.012203 2.199373 1.732303 1.628034 1.798428 1.906677 2.333504 2.297612 2.205415 2.080594 1.816565 1.972124 1.963114 2.070844 2.145982 2.400283 2.405075 2.143528 2.276378 1.903977 2.360800 2.152620 2.079590 1.925323 1.999859 1.756786 2.279247 1.898694 2.045808 1.909327 2.130108 1.935909 1.944209 1.963363 2.294614 2.219555 2.143873 2.631166 3.020417 2.995584 2.805511 2.989198 2.983576 3.047682 3.030213 3.079972 2.941601 2.953493 2.996173 2.622626 2.822295 2.698323 2.683779 2.730269 2.756411 2.666767 2.722939 2.698253 2.720537 2.614362 2.699188 2.623396 2.656152 2.803218 2.766358 2.603154 2.918429 3.063526 2.791408 2.735665 2.811771 2.801712 2.884267 2.879758 2.982848 3.105437 57.423117 57.420852 57.415780 57.406549 57.398879 57.405791 57.396746 57.399547 57.386019 57.383863 57.386964 57.381058 57.382139 57.392209 57.406123 5.818393114308D+02 PT2483.200S 2017-06-17T09:31:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H H H H -0.314570 0.317777 -0.224498 -0.218739 -0.470245 -0.079865 0.339001 -0.775767 -0.799809 -0.471597 -0.520012 -0.598313 0.129197 -0.782474 -0.838188 0.257670 0.252839 0.229639 0.204272 0.204302 0.229740 0.215608 0.210721 0.213133 0.225798 0.217911 0.213787 0.198666 0.208854 0.226203 0.207890 0.226684 0.217900 0.218128 0.207883 0.224665 0.250213 0.223413 0.222182 0.00000 -9.88603 -9.88566 -9.88482 -9.88306 -9.88248 -9.88063 -9.87886 -9.87765 -9.87642 -9.87413 -0.78649 -0.75158 -0.71520 -0.67067 -0.65078 -0.64782 -0.62254 -0.60944 -0.58166 -0.56256 -0.53083 -0.49649 -0.47970 -0.46889 -0.43754 -0.41453 -0.41370 -0.39696 -0.38278 -0.37763 -0.37351 -0.36669 -0.35967 -0.35071 -0.34114 -0.33494 -0.33025 -0.32852 -0.32061 -0.31744 -0.30829 -0.30521 -0.29294 -0.28556 -0.27928 -0.27620 -0.27250 -0.26670 -0.26428 -0.21037 -0.20945 -0.17622 0.00293 0.07548 0.08586 0.09016 0.09124 0.09895 0.10607 0.11395 0.11738 0.12371 0.13222 0.13406 0.13773 0.13939 0.14878 0.15304 0.15601 0.16003 0.16535 0.17197 0.17366 0.17634 0.18065 0.18493 0.19104 0.20174 0.20291 0.20806 0.21081 0.21400 0.21872 0.22325 0.22846 0.23189 0.23477 0.23942 0.25196 0.25791 0.26457 0.27033 0.27759 0.28054 0.29524 0.30099 0.30709 0.31792 0.32701 0.33314 0.33984 0.35367 0.35713 0.36028 0.36803 0.37737 0.39046 0.39558 0.40495 0.41093 0.42619 0.43903 0.44126 0.44671 0.45682 0.46492 0.46991 0.49150 0.49425 0.50246 0.50856 0.52161 0.53012 0.53080 0.54711 0.55550 0.56556 0.57459 0.59159 0.60405 0.63320 0.64912 0.66139 0.66468 0.70910 0.72692 0.81843 0.82329 0.84109 0.86446 0.88176 0.89057 0.92344 0.93697 0.95622 0.96767 0.98906 1.00064 1.00838 1.03981 1.05153 1.06111 1.07467 1.07845 1.09412 1.09947 1.12098 1.12970 1.13846 1.15012 1.15598 1.16035 1.17325 1.17908 1.18475 1.20752 1.24703 1.24788 1.27223 1.28565 1.31806 1.34048 1.36669 1.36884 1.41417 1.46968 1.54385 1.57327 22.40447 22.50691 22.57507 22.60039 22.62820 22.63816 22.64726 22.66235 22.67712 22.69446 22.70290 22.70380 22.71916 22.75523 22.83513 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 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0.51747 0.25307 0.51747 0.25518 0.51415 0.28712 0.51602 0.29099 0.51412 0.28798 0.51703 0.27296 0.51221 0.27401 0.51004 0.28039 0.51014 0.27903 0.51018 0.27507 0.51393 0.27916 0.50949 0.27927 0.51251 0.28956 0.51181 0.27935 0.51563 0.26716 0.51391 0.28811 0.51133 0.27220 0.51409 0.27038 0.51139 0.27384 0.51030 0.28589 0.51148 0.26322 0.51454 0.23871 0.50796 0.26823 0.50934 0.27080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H H H H -0.265215 0.269423 -0.188421 -0.212286 -0.456622 -0.062429 0.326134 -0.755275 -0.755488 -0.472735 -0.494962 -0.579825 0.138718 -0.768498 -0.834306 0.229463 0.227346 0.198733 0.192986 0.197907 0.210013 0.213780 0.209566 0.210834 0.214745 0.206901 0.211235 0.197930 0.208848 0.217213 0.197980 0.216471 0.215525 0.214774 0.203804 0.225300 0.246750 0.223815 0.219867 0.00000 -1.21725810e-02 -3.08132260e-02 -5.08502800e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0309 -0.0783 -0.0129 0.0852 -93.3198 -92.4689 -93.1922 0.2264 0.0042 0.3658 -0.3261 0.5247 -0.1986 0.2264 0.0042 0.3658 9.9333 -11.7166 9.3093 5.5130 -3.2597 2.6595 1.9050 -2.2427 5.4769 1.5526 -2520.7947 -1830.7884 -384.6460 24.7546 -15.7512 23.5184 21.0249 -30.0694 8.5496 -726.0251 -488.1203 -366.3894 10.7741 -7.1582 10.8609 0 -585.1250325 3.9E-9 3.75E-5 -0.2424693,0.3901164,-0.1476471,0.1683394,0.0031003,0.2719356 C01 [X(C15H24)] -0.0121726 -0.0308132 -0.005085 @ 0.000039613 0.000015409 -0.000073047 -0.000090287 0.000015522 0.000195910 0.000060905 -0.000102196 -0.000113509 0.000088122 0.000073600 -0.000000331 0.000015784 -0.000036192 0.000023259 -0.000025226 -0.000006647 -0.000038233 -0.000000767 0.000036573 -0.000002251 0.000017284 -0.000011672 -0.000012308 -0.000049401 0.000041696 -0.000146098 -0.000010948 0.000090343 -0.000016811 0.000004797 -0.000027353 0.000018153 -0.000061221 0.000010264 0.000002007 -0.000051701 -0.000052820 -0.000004191 0.000010377 0.000000997 0.000025808 0.000012638 0.000006014 0.000020092 -0.000027688 -0.000040979 0.000013260 -0.000021023 0.000060940 0.000033572 -0.000020618 -0.000020121 0.000007038 -0.000006350 0.000003247 0.000004078 0.000019289 0.000021585 0.000000217 0.000009236 -0.000009361 0.000014787 0.000002048 -0.000004331 -0.000013811 0.000007555 -0.000007765 0.000001022 0.000004231 0.000004431 -0.000000202 0.000019879 -0.000018976 0.000016858 -0.000000704 0.000005256 0.000033710 0.000038378 0.000011028 0.000036222 0.000005485 -0.000008846 -0.000009817 -0.000004853 -0.000011478 -0.000012051 -0.000012336 -0.000010354 0.000002604 0.000000905 0.000000252 0.000007807 0.000018081 -0.000003410 -0.000002304 0.000006739 -0.000002802 0.000005360 -0.000000662 -0.000013794 0.000002250 -0.000000419 0.000005714 0.000011708 0.000014143 -0.000004746 0.000002587 -0.000014310 -0.000011563 -0.000006149 0.000001444 0.000004747 -0.000005717 0.000001578 -0.000002212 -0.000021477 180.16049999999996 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000089532 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8201.inp" -scrdir="/scratch/" chk=000089532-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 000089532 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000070 0.057184 0.014050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.852895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.6454201857 198 456 198 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552963 0.000000 1.538199 1.546049 0.000000 1.527284 2.717961 2.646411 0.000000 2.620754 2.720063 1.523475 2.996820 0.000000 2.573940 3.715627 4.008913 1.562889 4.553575 0.000000 2.594312 3.925542 3.258078 1.547107 3.115115 2.456712 0.000000 2.615467 1.530099 2.611729 3.983130 3.993219 4.661195 5.197795 0.000000 2.690715 1.527743 2.677546 3.207783 3.209172 4.114328 4.505574 2.543638 0.000000 3.235037 3.922329 2.531461 3.250674 1.547981 4.707454 2.597945 5.138801 4.586587 0.000000 3.804944 5.033706 5.052569 2.436431 5.221102 1.547120 2.449190 6.126162 5.292786 5.016944 0.000000 3.764656 5.167732 4.712724 2.498863 4.645909 2.436715 1.540139 6.344314 5.655320 4.020535 1.550067 0.000000 3.187067 4.335768 3.222124 2.622148 2.644457 3.788268 1.366496 5.606963 4.989753 1.532379 3.759084 2.564329 0.000000 3.283348 3.875989 4.685126 2.603915 5.344647 1.538100 3.841275 4.618238 3.876286 5.844218 2.599390 3.852279 5.129260 0.000000 4.646929 5.844889 4.650257 4.005988 3.955877 4.911332 2.520823 7.064003 6.502941 2.529563 4.493473 3.011855 1.526028 6.344699 0.000000 1.099515 2.251690 2.249627 2.200251 3.498755 2.721385 3.048271 2.718396 3.566319 3.865911 4.011130 3.969680 3.675410 3.489562 4.978730 0.000000 2.247884 2.245461 1.099794 3.525699 2.199928 4.770913 3.948614 2.714602 3.552350 2.885986 5.835005 5.367134 3.721728 5.508833 4.980367 2.501411 0.000000 2.169567 2.785215 2.925371 1.111727 2.946204 2.156375 2.169672 4.206996 2.713079 3.480348 2.809354 3.068818 3.059309 2.685927 4.442567 3.082445 3.970263 0.000000 2.851537 2.849749 2.184690 2.800212 1.105350 4.311255 3.074120 4.301270 2.819163 2.176896 4.872309 4.492110 2.870292 4.936274 4.201924 3.892567 3.112634 2.353483 0.000000 3.544798 3.278353 2.167089 4.081498 1.108949 5.630423 4.195110 4.337368 3.639004 2.177604 6.321221 5.722459 3.557324 6.328545 4.684379 4.363813 2.498205 3.943567 1.772713 0.000000 2.677510 3.955943 4.173282 2.173323 4.953670 1.112133 2.843288 4.623230 4.680080 4.992258 2.165305 2.751300 4.069560 2.169649 5.096361 2.358951 4.713705 3.053008 4.941216 6.013314 0.000000 2.729732 2.191914 2.733526 4.221240 4.231861 4.850174 5.241670 1.105966 3.508851 5.130842 6.291928 6.355603 5.568005 5.042165 6.923924 2.443965 2.451821 4.694477 4.762095 4.591451 4.573711 0.000000 3.110783 2.187547 3.519905 4.274703 4.872129 4.606171 5.647252 1.107876 2.813154 5.995600 6.135429 6.605975 6.269756 4.241736 7.739276 3.093624 3.741412 4.464808 5.018668 5.309273 4.548506 1.787675 0.000000 3.521322 2.187190 3.099683 4.866641 4.292326 5.673025 6.027983 1.107695 2.814288 5.580695 7.103396 7.273031 6.282608 5.569987 7.731792 3.740131 3.076490 4.943325 4.614730 4.361152 5.705206 1.787354 1.789395 0.000000 3.161013 2.179471 3.562546 3.516608 4.222914 4.009641 4.975426 2.814722 1.107465 5.501561 5.250716 5.902410 5.688728 3.366808 7.196212 3.868296 4.401652 3.021491 3.769884 4.732898 4.587223 3.826757 2.630705 3.189864 0.000000 2.895756 2.212133 2.865929 2.926042 2.885812 3.962470 4.042248 3.521845 1.103078 4.163845 4.874222 5.169809 4.487369 3.867043 5.943892 3.929324 3.895209 2.127843 2.156919 3.397331 4.722670 4.378934 3.842297 3.827988 1.782298 0.000000 3.576544 2.173976 3.161304 4.240117 3.568916 5.217195 5.434873 2.783476 1.107452 5.079470 6.380380 6.671053 5.737345 4.944517 7.224896 4.405602 3.857480 3.721817 3.251290 3.665040 5.747209 3.802501 3.144615 2.597695 1.787729 1.780360 0.000000 4.272572 4.819487 3.476811 4.130167 2.178007 5.576451 3.343042 6.076900 5.266653 1.112200 5.692672 4.621568 2.143015 6.685470 2.619238 4.964871 3.821117 4.163866 2.551851 2.423190 5.960347 6.135336 6.953184 6.410308 6.222228 4.697108 5.646892 0.000000 3.553541 4.253484 2.726712 3.893904 2.176034 5.263324 3.241082 5.217007 5.181804 1.113233 5.667726 4.587962 2.157918 6.458592 2.825576 3.925505 2.634807 4.329542 3.088379 2.534140 5.328805 4.989808 6.149648 5.626266 6.108186 4.952203 5.607943 1.764010 0.000000 4.662747 5.915147 6.002789 3.428848 6.274367 2.224381 3.410955 6.865185 6.217551 6.007764 1.105310 2.226523 4.679337 3.000352 5.230763 4.673429 6.713256 3.864697 5.967865 7.380214 2.476222 6.961482 6.761197 7.891996 6.056580 5.875215 7.319851 6.695138 6.575652 0.000000 4.287338 5.298638 5.405778 2.805168 5.369104 2.182259 2.905386 6.510192 5.243956 5.282568 1.108955 2.195349 4.117254 2.762122 4.855447 4.715388 6.313192 2.730377 4.803205 6.423051 3.079465 6.839749 6.500027 7.406847 5.161415 4.656743 6.294344 5.812214 6.093559 1.787152 0.000000 4.130944 5.645989 5.115813 3.150076 5.223149 2.902655 2.192109 6.650482 6.355126 4.451223 2.190888 1.110560 2.993058 4.374567 3.170509 4.048488 5.583145 3.943481 5.265911 6.281518 2.780590 6.483084 6.908603 7.627965 6.593551 6.003984 7.370724 5.121670 4.775977 2.440413 3.081812 0.000000 4.690934 6.014431 5.465367 3.357994 5.121202 3.397754 2.215941 7.285864 6.358281 4.335367 2.217791 1.105303 2.851256 4.682389 2.858992 5.002526 6.147350 3.681394 4.869074 6.136212 3.824895 7.343277 7.585934 8.160946 6.647041 5.722477 7.331897 4.689847 4.984120 2.749948 2.443838 1.778823 0.000000 4.245401 4.890234 5.707455 3.563185 6.408580 2.197351 4.623047 5.464626 4.920440 6.810549 2.891561 4.313201 5.964030 1.106185 7.056231 4.258716 6.465754 3.729792 6.019503 7.410088 2.522009 5.809055 4.952522 6.441375 4.303082 4.946641 5.962014 7.657544 7.384834 2.873575 3.101487 4.686188 5.104759 0.000000 3.740717 4.112289 4.944313 2.873908 5.356080 2.190034 4.069361 5.035346 3.708457 5.948762 2.857955 4.126126 5.296327 1.107584 6.514478 4.212892 5.895520 2.510005 4.736520 6.290024 3.098391 5.632457 4.702290 5.860777 3.160845 3.477990 4.728023 6.658151 6.711424 3.387951 2.571477 4.863092 4.764891 1.787981 0.000000 3.011047 3.270654 4.347161 2.872348 5.243198 2.195843 4.312190 3.740558 3.334234 5.956708 3.553372 4.615047 5.483997 1.105842 6.822126 3.144822 5.088015 2.982837 4.937118 6.133922 2.528315 4.222338 3.221150 4.675707 2.702514 3.630072 4.332071 6.865211 6.475601 3.991032 3.789054 5.062919 5.526992 1.787910 1.788403 0.000000 5.034232 6.383631 5.330947 4.220156 4.826595 4.786347 2.679914 7.563622 7.058664 3.498655 4.115410 2.569481 2.204511 6.269725 1.101777 5.225664 5.680771 4.755944 4.997039 5.654106 4.888714 7.385367 8.129102 8.335988 7.626520 6.513537 7.882347 3.697969 3.759224 4.663256 4.567386 2.499899 2.283875 6.832794 6.505690 6.865672 0.000000 5.361067 6.412025 5.229589 4.612563 4.253408 5.578559 3.187310 7.730689 6.867599 2.885609 5.029504 3.630002 2.186609 6.919924 1.109689 5.845255 5.645210 4.812450 4.330197 4.853369 5.926216 7.699127 8.425121 8.320291 7.597106 6.169749 7.521744 2.542968 3.364262 5.804666 5.169390 3.984672 3.193593 7.660807 6.925980 7.447782 1.787689 0.000000 5.041218 6.195083 4.846578 4.697801 4.219989 5.657005 3.312534 7.276064 7.018303 2.688183 5.396557 3.906221 2.176208 7.115747 1.108561 5.246647 4.935450 5.232484 4.707181 4.788835 5.683461 6.999527 8.039476 7.886992 7.783504 6.567502 7.659846 2.746544 2.543741 6.088563 5.862963 3.843032 3.870214 7.836176 7.376942 7.485461 1.784940 1.776126 0.000000 C15H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,8,9,11,10,12,5,13,6,7,3,4,1,2/E:(3,4)/CRV:9.3,11.3/rA:39CCCCCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s3;s4;s4;s2;s2;s5;s6;s7s11;s7s10;s6;s13;s1;s3;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7360526 0.5473224 0.3520940 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= 9591 NPrTT= 47358 LenC2= 9124 LenP2D= 30395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.748065030600 -584.868908021494 -0.120842990894 -585.120609104882 -0.251701083388 -585.117356044755 0.003253060127 -585.124360616529 -0.007004571774 -585.124829997478 -0.000469380950 -585.124842987646 -0.000012990168 -585.124997047485 -0.000154059839 -585.124997448630 -0.000000401145 -585.124997544027 -0.000000095397 -585.124997662904 -0.000000118877 -585.124997678033 -0.000000015130 -585.124997678852 -0.000000000819 -585.124997678882 -0.000000000030 -585.124997678880 0.000000000002 -585.124997679 15 5.818394571683e+02 -3.481731015167e+03 1.252121140134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.02D+02 8.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 4.30D+01 2.27D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 6.44D-02 2.24D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 9.77D-06 2.14D-04. 47 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 4.24D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.04D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.134 7.478 171.416 2.173 -0.707 119.021 249.890 15.010 287.244 5.562 -2.234 212.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2928.300S 2017-06-17T09:43:55.000+02:00 -9.90374 -9.89003 -9.88931 -9.88756 -9.88694 -9.88603 -9.88566 -9.88482 -9.88305 -9.88247 -9.88062 -9.87886 -9.87766 -9.87641 -9.87413 -0.78649 -0.75158 -0.71519 -0.67067 -0.65078 -0.64782 -0.62254 -0.60945 -0.58166 -0.56255 -0.53083 -0.49649 -0.47970 -0.46888 -0.43754 -0.41453 -0.41370 -0.39696 -0.38278 -0.37762 -0.37350 -0.36669 -0.35967 -0.35071 -0.34114 -0.33494 -0.33025 -0.32852 -0.32061 -0.31744 -0.30828 -0.30521 -0.29294 -0.28556 -0.27928 -0.27620 -0.27249 -0.26670 -0.26428 -0.21037 -0.20945 -0.17621 0.00294 0.07549 0.08588 0.09016 0.09125 0.09895 0.10607 0.11395 0.11739 0.12371 0.13222 0.13406 0.13773 0.13939 0.14879 0.15304 0.15601 0.16004 0.16535 0.17198 0.17366 0.17635 0.18064 0.18493 0.19105 0.20174 0.20292 0.20807 0.21081 0.21400 0.21872 0.22326 0.22846 0.23189 0.23477 0.23944 0.25196 0.25792 0.26457 0.27033 0.27760 0.28055 0.29525 0.30100 0.30710 0.31792 0.32703 0.33315 0.33984 0.35369 0.35714 0.36028 0.36804 0.37739 0.39046 0.39558 0.40496 0.41094 0.42619 0.43902 0.44126 0.44672 0.45683 0.46493 0.46992 0.49150 0.49425 0.50245 0.50856 0.52163 0.53012 0.53083 0.54709 0.55551 0.56558 0.57460 0.59159 0.60406 0.63319 0.64912 0.66140 0.66467 0.70911 0.72692 0.81844 0.82330 0.84113 0.86446 0.88176 0.89057 0.92345 0.93697 0.95622 0.96767 0.98904 1.00065 1.00837 1.03982 1.05154 1.06112 1.07467 1.07845 1.09412 1.09947 1.12099 1.12970 1.13848 1.15012 1.15598 1.16036 1.17325 1.17908 1.18475 1.20752 1.24703 1.24789 1.27223 1.28567 1.31806 1.34049 1.36669 1.36885 1.41418 1.46968 1.54384 1.57328 22.40448 22.50691 22.57508 22.60039 22.62820 22.63817 22.64727 22.66235 22.67712 22.69446 22.70291 22.70381 22.71916 22.75523 22.83515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H H H H -0.264876 0.269041 -0.188434 -0.212513 -0.456585 -0.062451 0.326262 -0.755242 -0.755418 -0.472835 -0.494867 -0.579880 0.138965 -0.768449 -0.834370 0.229427 0.227367 0.198739 0.192990 0.197912 0.209984 0.213790 0.209581 0.210853 0.214735 0.206890 0.211229 0.197925 0.208840 0.217191 0.197943 0.216452 0.215522 0.214765 0.203798 0.225287 0.246762 0.223817 0.219857 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 C C C C C C C C C C C C C C C -0.035450 0.269041 0.038933 -0.013774 -0.065684 0.147533 0.326262 -0.121019 -0.122564 -0.066070 -0.079733 -0.147906 0.138965 -0.124599 -0.143934 0.00000 1.04759547e-02 -3.14579020e-02 5.18057319e-03 1.73133574e+02 7.47786001e+00 1.71416300e+02 2.17286823e+00 -7.06720413e-01 1.19020633e+02 -12.3759 -0.0004 0.0002 0.0003 6.4878 15.7086 49.6549 102.6413 118.2080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3868 102.6112 118.1971 124.7293 149.9435 165.0546 174.9951 196.9695 203.2894 225.9407 235.5243 264.0713 264.2032 303.5155 317.0269 333.9914 371.7817 383.3305 426.3795 442.6106 468.0774 493.3801 498.2492 547.0705 577.5951 627.4326 688.0428 734.8590 778.0373 821.7409 844.3319 867.0077 893.6605 904.0174 926.5867 946.3869 949.3381 953.1881 977.0096 988.1792 1001.0048 1010.1962 1030.9474 1046.2189 1062.4079 1067.6540 1076.1365 1083.3856 1109.2605 1129.3022 1139.5412 1145.8570 1155.5314 1172.2426 1193.1587 1202.2230 1219.7498 1233.3914 1241.2095 1247.2420 1263.0092 1283.5261 1295.6599 1308.5859 1312.1207 1318.6952 1342.4868 1347.6010 1365.9821 1383.9142 1385.4131 1390.5546 1399.1043 1427.6506 1454.2317 1457.1506 1464.5042 1465.7136 1467.7173 1471.0805 1474.4452 1475.8300 1477.6848 1480.2862 1485.0493 1491.2580 1690.0912 2926.3610 2936.6140 2953.5307 2954.3564 2956.1516 2956.6976 2962.4623 2965.1257 2968.3116 2979.2945 2982.1995 3020.3473 3034.1816 3040.2130 3042.2023 3046.8638 3051.1487 3059.2866 3060.0357 3062.6141 3064.8990 3078.6996 3083.6321 3093.2224 2.8774 2.7797 1.6719 1.4927 2.2904 1.5788 1.3354 2.1360 1.3764 1.3654 1.3945 2.2033 2.5714 2.5535 2.7959 2.8633 2.6141 2.9870 2.6840 2.9585 2.7763 2.3597 2.8789 3.1460 2.5093 3.2750 3.5017 2.6314 2.2672 1.9822 2.1000 2.2585 2.0515 1.9983 1.8077 1.3699 1.3757 1.4356 1.7474 1.5136 1.6730 1.6353 1.6657 2.4497 1.8484 1.7622 1.8171 1.8107 1.9867 2.0003 1.9297 2.0733 1.8914 2.1310 1.6826 1.6858 1.4823 1.7178 1.5250 1.3801 1.5286 1.3217 1.3791 1.4456 1.6244 1.5633 1.5991 1.5573 1.6040 1.2686 1.2219 1.2066 1.2604 2.3683 1.0999 1.0855 1.0493 1.0628 1.0646 1.0721 1.0802 1.0653 1.0568 1.0639 1.0491 1.1687 8.0480 1.0604 1.0794 1.0774 1.0457 1.0655 1.0374 1.0905 1.0362 1.0383 1.0639 1.0697 1.0958 1.0936 1.0948 1.0990 1.0984 1.1015 1.0978 1.0985 1.0897 1.0987 1.0923 1.0951 1.0949 0.0041 0.0172 0.0138 0.0137 0.0303 0.0253 0.0241 0.0488 0.0335 0.0411 0.0456 0.0905 0.1058 0.1386 0.1656 0.1882 0.2129 0.2586 0.2875 0.3415 0.3584 0.3384 0.4211 0.5547 0.4932 0.7596 0.9767 0.8372 0.8086 0.7886 0.8820 1.0003 0.9653 0.9622 0.9144 0.7229 0.7305 0.7685 0.9828 0.8708 0.9877 0.9833 1.0431 1.5798 1.2292 1.1835 1.2398 1.2522 1.4403 1.5031 1.4764 1.6039 1.4879 1.7253 1.4114 1.4356 1.2994 1.5397 1.3842 1.2649 1.4366 1.2829 1.3640 1.4585 1.6478 1.6017 1.6981 1.6662 1.7634 1.4315 1.3818 1.3746 1.4537 2.8440 1.3704 1.3580 1.3260 1.3453 1.3512 1.3670 1.3836 1.3671 1.3596 1.3735 1.3632 1.5314 13.5444 5.3505 5.4844 5.5376 5.3774 5.4859 5.3434 5.6386 5.3677 5.3899 5.5639 5.6052 5.8899 5.9319 5.9618 5.9925 6.0078 6.0420 6.0534 6.0602 6.0217 6.0809 6.1000 6.1350 6.1724 0.0090 0.0954 0.2138 0.4610 0.1538 0.3359 0.0164 0.1016 0.2469 0.3120 0.5675 0.5717 0.2192 2.6866 1.1310 1.6376 0.7492 0.6920 0.7003 0.4573 1.1654 0.1530 3.1932 0.4155 1.0134 2.9882 1.8704 1.2780 4.6077 4.1504 0.7914 1.6092 2.8677 1.9210 1.8939 2.3907 10.1187 0.0889 8.8053 0.5307 2.2438 4.0653 7.9941 1.7803 0.9265 0.7224 2.2243 0.8360 0.9545 0.2869 19.0540 1.0767 0.0312 2.1384 2.3757 2.5801 4.3614 1.0559 0.0720 1.0376 2.3368 0.5315 0.8566 0.2513 1.5282 2.2197 0.4997 0.8301 0.6256 20.8294 10.2912 12.5222 10.0948 2.5071 9.2648 4.5720 0.4570 4.8674 9.3402 3.5639 14.4132 10.3393 8.0354 11.0357 12.0296 6.2005 0.3731 51.9165 1.3838 23.7247 59.2653 49.1664 42.9409 21.9278 16.8942 56.0595 62.6135 82.1669 32.3104 34.2656 14.1016 4.7259 74.5581 19.0886 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