Gaussian 09 GINC-KIMIK2031 CBGUSER 000243902 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8450.inp" -scrdir="/scratch/" chk=000243902.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 000243902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 10 35 36 3 4 5 14 6 7 15 8 16 17 9 18 19 11 20 21 12 22 23 10 24 25 10 26 27 28 13 29 30 13 31 32 33 34 1.4912 1.015 1.0148 1.552 1.5439 1.5444 1.1163 1.5444 1.5443 1.1163 1.5324 1.1071 1.1066 1.5329 1.1067 1.107 1.5348 1.1062 1.1063 1.5348 1.1064 1.1062 1.5423 1.1076 1.1058 1.5479 1.1056 1.1046 1.1218 1.5348 1.1057 1.1069 1.5348 1.1069 1.1057 1.1054 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 35 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 11 11 20 3 3 3 12 12 22 4 4 4 10 10 24 5 5 5 10 10 26 1 1 1 8 8 9 6 6 6 13 13 29 7 7 7 13 13 31 11 11 11 12 12 33 1 1 1 2 2 2 2 2 2 3 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 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 35 36 36 4 5 14 5 14 14 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 8 9 28 9 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 111.0383 111.5545 107.0919 111.2112 111.1491 108.4984 109.0319 108.4242 108.4449 111.1956 111.1701 108.5374 109.0428 108.4158 108.3962 111.4608 110.1443 109.8899 109.3917 109.9531 105.8468 111.4367 109.8087 110.114 109.9078 109.4948 105.9302 111.2654 109.7675 110.2359 109.7708 109.569 106.1 111.274 110.2149 109.7847 109.5697 109.7869 106.077 110.7713 110.2708 110.1208 109.3514 110.4346 105.7737 110.6841 109.7765 109.7526 110.1657 110.2127 106.1489 108.9473 113.0483 106.7143 110.2215 108.9445 108.8387 111.3122 109.8268 109.7883 109.9419 109.7414 106.0959 111.3222 109.7868 109.8164 109.7513 109.9426 106.0861 110.9716 110.0548 109.7436 110.0542 109.739 106.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 35 35 35 36 36 36 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 28 8 9 28 6 7 15 6 7 15 6 7 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 1 9 28 1 9 28 1 9 28 1 8 28 1 8 28 1 8 28 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 179.0172 56.1142 -63.5002 59.6433 -63.2597 177.126 -179.9648 -58.266 60.8648 58.354 -179.9472 -60.8163 -60.7995 60.8993 -179.9698 179.7065 58.0914 -58.1418 -57.3871 -179.0022 64.7646 60.4968 -61.1183 -177.3515 -179.6765 58.3015 -57.9677 57.3798 -64.6421 179.0887 -60.491 177.487 61.2179 -179.5862 58.7073 -57.8151 57.4837 -64.2228 179.2549 -60.3432 177.9503 61.4279 179.5857 57.8222 -58.67 -57.469 -179.2324 64.2753 60.3703 -61.3931 -177.8854 57.7529 178.943 -64.7021 179.8038 -59.0061 57.3488 -64.3623 56.8278 173.1827 -57.6203 64.2054 -179.4889 64.3444 -173.8299 -57.5243 -179.6875 -57.8618 58.4438 -56.9005 -178.8947 64.8141 64.8041 -57.1901 -173.4814 -179.0586 58.9472 -57.344 56.8728 -64.86 178.8675 179.0105 57.2778 -58.9948 -64.8703 173.397 57.1244 179.1008 -56.3176 63.0399 57.3694 -178.049 -58.6915 -58.6272 65.9544 -174.6881 178.4679 56.2752 -63.1466 56.8711 -65.3216 175.2567 -59.934 177.8734 58.4516 54.8216 176.8855 -66.6352 176.7491 -61.1871 55.2923 -66.9202 55.1437 171.623 -54.8078 -176.872 66.6517 66.9456 -55.1186 -171.5949 -176.7294 61.2064 -55.2698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7261 LenP2D= 24436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00419 0.00438 0.00477 0.00484 0.00484 0.00559 0.00575 0.01738 0.01769 0.01869 0.01876 0.01990 0.03459 0.03554 0.03599 0.03677 0.03766 0.03789 0.03953 0.04278 0.04408 0.04498 0.04727 0.04744 0.04767 0.04796 0.04824 0.04911 0.05262 0.05406 0.05431 0.05606 0.05645 0.05964 0.06027 0.06465 0.07188 0.07921 0.08144 0.08150 0.08233 0.08271 0.08281 0.08309 0.08319 0.08402 0.08505 0.08600 0.08876 0.09077 0.12015 0.12151 0.12302 0.13441 0.14252 0.15511 0.15810 0.16037 0.16062 0.16870 0.17524 0.18415 0.20390 0.21542 0.25796 0.26879 0.26911 0.27217 0.27703 0.27868 0.28031 0.28265 0.28571 0.28670 0.28809 0.29101 0.30543 0.31358 0.31542 0.31941 0.32397 0.32868 0.32903 0.32935 0.32937 0.32946 0.32952 0.32963 0.32975 0.32983 0.33004 0.33033 0.33058 0.33064 0.33079 0.33128 0.33178 0.33386 0.34253 0.44525 0.45177 RFO step: Lambda=-8.63161911D-07. 1 2 3 0.00298400 0.00000426 0.00000000 0.00000339 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D122 D123 2.80337 1.94220 1.94381 2.95609 2.93729 2.93619 2.10690 2.93815 2.93772 2.10703 2.92317 2.08927 2.10039 2.92508 2.10100 2.08936 2.92519 2.10087 2.08989 2.92515 2.08968 2.10089 2.91468 2.08950 2.10247 2.93398 2.10070 2.09609 2.09832 2.91935 2.09339 2.09813 2.91944 2.09810 2.09334 2.09295 2.09761 1.97642 1.96072 1.92975 1.95863 1.95876 1.87636 1.90500 1.88090 1.88077 1.95805 1.95769 1.87580 1.90866 1.88022 1.87988 1.97535 1.92661 1.89492 1.89624 1.90607 1.86116 1.96441 1.89516 1.92934 1.90834 1.90179 1.86192 1.97018 1.89501 1.92595 1.90513 1.90099 1.86346 1.96990 1.92569 1.89505 1.90115 1.90542 1.86354 1.96004 1.93111 1.90626 1.90376 1.89368 1.86626 1.96129 1.91022 1.92121 1.88806 1.91540 1.86486 1.91281 1.99940 1.86631 1.90841 1.88583 1.88749 1.94866 1.91628 1.90415 1.92799 1.90162 1.86294 1.94904 1.90411 1.91615 1.90160 1.92784 1.86288 1.92533 1.92797 1.90781 1.92791 1.90792 1.86580 -3.07361 1.05733 -1.03361 1.00793 -1.14432 3.04793 -3.13809 -0.98167 1.08140 0.99225 -3.13451 -1.07144 -1.07288 1.08354 -3.13657 -3.11208 1.04152 -0.99275 -0.92936 -3.05895 1.18997 1.10858 -1.02100 -3.05528 3.11417 0.99892 -1.03795 0.93153 -1.18372 3.06259 -1.10650 3.06144 1.02456 3.11585 1.00102 -1.03572 0.93221 -1.18262 3.06383 -1.10626 3.06209 1.02536 -3.11586 1.03589 -1.00082 -0.93201 -3.06345 1.18303 1.10668 -1.02476 -3.06147 0.97149 3.10330 -1.13010 3.11797 -1.03340 1.01639 -1.14155 0.99027 3.04005 -0.98086 1.11714 -3.12140 1.12684 -3.05834 -1.01369 -3.12743 -1.02943 1.01522 -0.97146 -3.11587 1.13137 1.13762 -1.00679 -3.04273 -3.11704 1.02174 -1.01420 0.97147 -1.13154 3.11587 3.11664 1.01363 -1.02214 -1.13767 3.04250 1.00673 3.12475 -0.95346 1.09707 0.97747 -3.10073 -1.05021 -1.04960 1.15538 -3.07728 3.11722 0.96261 -1.08687 1.00644 -1.14817 3.08553 -1.02216 3.10642 1.05694 0.96447 3.10097 -1.13390 3.10218 -1.04450 1.00382 -1.13984 0.99665 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-0.00007 -0.00026 0.00010 0.00011 0.00030 0.00030 0.00031 0.00050 -0.00004 -0.00002 0.00017 2.80196 1.94168 1.94328 2.95687 2.93742 2.93611 2.10680 2.93807 2.93782 2.10694 2.92312 2.08930 2.10032 2.92493 2.10094 2.08954 2.92515 2.10077 2.09002 2.92520 2.08965 2.10082 2.91482 2.08962 2.10238 2.93449 2.10068 2.09611 2.09839 2.91938 2.09341 2.09814 2.91952 2.09811 2.09337 2.09297 2.09764 1.97844 1.96285 1.93194 1.95961 1.95811 1.87611 1.90502 1.88099 1.88056 1.95732 1.95863 1.87555 1.90883 1.87999 1.87995 1.97548 1.92673 1.89514 1.89596 1.90600 1.86100 1.96447 1.89526 1.92921 1.90823 1.90213 1.86163 1.97024 1.89519 1.92581 1.90496 1.90126 1.86325 1.96993 1.92576 1.89536 1.90093 1.90536 1.86340 1.96030 1.93113 1.90651 1.90351 1.89359 1.86604 1.96123 1.91061 1.92131 1.88808 1.91508 1.86471 1.91310 1.99953 1.86679 1.90805 1.88564 1.88711 1.94849 1.91630 1.90442 1.92795 1.90170 1.86279 1.94923 1.90423 1.91618 1.90150 1.92780 1.86267 1.92533 1.92796 1.90791 1.92790 1.90804 1.86559 -3.06960 1.06149 -1.02941 1.00551 -1.14659 3.04570 3.14070 -0.98567 1.07787 0.98759 -3.13878 -1.07524 -1.07675 1.08007 -3.13958 -3.11142 1.04235 -0.99194 -0.92884 -3.05825 1.19065 1.10891 -1.02050 -3.05479 3.11496 0.99973 -1.03677 0.93150 -1.18373 3.06295 -1.10653 3.06143 1.02492 3.11663 1.00186 -1.03464 0.93216 -1.18261 3.06407 -1.10635 3.06206 1.02556 -3.11513 1.03683 -0.99993 -0.93141 -3.06264 1.18379 1.10713 -1.02410 -3.06086 0.97113 3.10283 -1.13067 3.11766 -1.03383 1.01586 -1.14223 0.98946 3.03915 -0.98133 1.11693 -3.12150 1.12647 -3.05846 -1.01370 -3.12802 -1.02976 1.01500 -0.97175 -3.11600 1.13125 1.13746 -1.00679 -3.04272 -3.11739 1.02154 -1.01439 0.97085 -1.13224 3.11534 3.11597 1.01288 -1.02273 -1.13867 3.04143 1.00582 3.12468 -0.95340 1.09639 0.97738 -3.10070 -1.05092 -1.04925 1.15586 -3.07755 3.11770 0.96290 -1.08596 1.00645 -1.14835 3.08598 -1.02181 3.10657 1.05772 0.96470 3.10118 -1.13388 3.10229 -1.04441 1.00371 -1.13990 0.99659 3.04471 -0.96455 -3.10107 1.13395 1.14014 -0.99638 -3.04454 -3.10240 1.04427 -1.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000036 0.009352 0.002984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829807e-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 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 10 35 36 3 4 5 14 6 7 15 8 16 17 9 18 19 11 20 21 12 22 23 10 24 25 10 26 27 28 13 29 30 13 31 32 33 34 1.4835 1.0278 1.0286 1.5643 1.5543 1.5538 1.1149 1.5548 1.5546 1.115 1.5469 1.1056 1.1115 1.5479 1.1118 1.1056 1.5479 1.1117 1.1059 1.5479 1.1058 1.1117 1.5424 1.1057 1.1126 1.5526 1.1116 1.1092 1.1104 1.5449 1.1078 1.1103 1.5449 1.1103 1.1077 1.1075 1.11 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 35 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 11 11 20 3 3 3 12 12 22 4 4 4 10 10 24 5 5 5 10 10 26 1 1 1 8 8 9 6 6 6 13 13 29 7 7 7 13 13 31 11 11 11 12 12 33 1 1 1 2 2 2 2 2 2 3 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 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 35 36 36 4 5 14 5 14 14 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 8 9 28 9 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 113.2406 112.3411 110.5668 112.2213 112.2289 107.5073 109.1483 107.7679 107.7602 112.188 112.1672 107.4755 109.3582 107.7289 107.7093 113.1791 110.3864 108.5707 108.6464 109.21 106.6365 112.5523 108.5844 110.543 109.3398 108.9645 106.6802 112.8831 108.5762 110.3487 109.1557 108.9188 106.7686 112.8668 110.3342 108.5782 108.9279 109.1723 106.7729 112.3021 110.6445 109.2207 109.0773 108.5001 106.9286 112.3736 109.4476 110.0772 108.1779 109.7442 106.8485 109.5962 114.5569 106.9316 109.3437 108.0499 108.145 111.65 109.7946 109.0998 110.4655 108.9551 106.7385 111.6717 109.0976 109.7875 108.9534 110.4573 106.7349 110.3135 110.4647 109.3092 110.4611 109.3159 106.9025 -DE/DX = 0.0|-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 = 0.0|-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 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 D122 35 35 35 36 36 36 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 28 8 9 28 6 7 15 6 7 15 6 7 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 1 9 28 1 9 28 1 9 28 1 8 28 1 8 28 1 8 28 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 -176.1048 60.5807 -59.2215 57.7499 -65.5646 174.6333 180.2006 -56.2456 61.9595 56.8518 -179.5943 -61.3892 -61.4714 62.0825 -179.7124 -178.3091 59.6746 -56.8806 -53.2485 -175.2648 68.18 63.517 -58.4993 -175.0545 178.4289 57.234 -59.4702 53.3727 -67.8222 175.4736 -63.3976 175.4075 58.7032 178.5249 57.3541 -59.3424 53.4116 -67.7592 175.5443 -63.3842 175.445 58.7485 -178.5254 59.352 -57.3428 -53.4001 -175.5226 67.7825 63.4081 -58.7145 -175.4093 55.662 177.806 -64.7498 178.6464 -59.2095 58.2347 -65.406 56.7381 174.1823 -56.1994 64.0074 -178.8428 64.5633 -175.23 -58.0801 -179.1885 -58.9818 58.1681 -55.6606 -178.5261 64.823 65.1807 -57.6849 -174.3358 -178.5931 58.5414 -58.1095 55.6611 -64.8327 178.526 178.5706 58.0768 -58.5645 -65.1836 174.3225 57.6813 179.0347 -54.6293 62.8573 56.005 -177.659 -60.1724 -60.1377 66.1983 -176.3151 178.6036 55.1536 -62.2731 57.6647 -65.7853 176.788 -58.5654 177.9847 60.5579 55.2599 177.6722 -64.9677 177.742 -59.8457 57.5144 -65.3083 57.104 174.4641 -55.2701 -177.6845 64.9535 65.308 -57.1064 -174.4683 -177.7524 59.8332 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361229 0.000000 5.854133 1.552028 0.000000 3.832548 1.543943 2.554702 0.000000 3.875548 1.544388 2.554121 2.514758 0.000000 6.716072 2.554805 1.544356 3.926008 3.014588 0.000000 6.691237 2.554340 1.544264 3.014138 3.925466 2.515163 0.000000 2.469017 2.542326 3.919548 1.532444 2.953632 5.097099 4.427481 0.000000 2.535207 2.542716 3.919429 2.953491 1.532912 4.427929 5.097021 2.534806 0.000000 1.491221 2.987514 4.421643 2.530514 2.534199 5.345675 5.343586 1.542314 1.547933 0.000000 8.162266 3.919980 2.541681 5.096361 4.428226 1.534836 2.952528 6.422137 5.901967 6.746758 0.000000 8.141797 3.919708 2.541700 4.428271 5.095794 2.952489 1.534793 5.901763 6.422059 6.745186 2.529318 0.000000 8.784770 4.423916 2.984206 5.343598 5.343478 2.534507 2.534610 6.747911 6.748122 7.385302 1.534815 1.534798 0.000000 4.500541 1.116280 2.180422 2.172383 2.173043 2.789393 2.789683 2.776117 2.776624 3.350863 4.210016 4.210127 4.575655 0.000000 6.052851 2.180984 1.116348 2.790605 2.789302 2.172684 2.172345 4.209299 4.208753 4.565774 2.772918 2.772890 3.335741 3.097492 0.000000 4.631537 2.187830 2.787079 1.107055 3.484995 4.222716 2.628359 2.168066 3.963291 3.488478 5.221337 4.034631 5.142744 2.515512 3.134223 0.000000 4.160783 2.184220 2.783345 1.106589 2.791930 4.218874 3.349416 2.174925 3.369570 2.810781 5.214256 4.535733 5.530625 3.094135 2.557437 1.766112 0.000000 4.200344 2.183619 2.782587 2.789813 1.106658 3.351617 4.217089 3.367410 2.174808 2.812363 4.537227 5.213017 5.530982 3.094032 2.555653 3.801205 2.610331 0.000000 4.693950 2.187797 2.784793 3.484630 1.107006 2.626984 4.221172 3.963788 2.169769 3.493794 4.032565 5.219262 5.141060 2.516418 3.130666 4.341730 3.802542 1.767099 0.000000 6.794586 2.785913 2.182735 4.219130 3.357061 1.106220 2.785793 5.218397 4.544235 5.544734 2.174415 3.361647 2.818900 2.558784 3.093155 4.418970 4.757579 3.981982 2.871329 0.000000 6.478471 2.786045 2.188768 4.222699 2.628075 1.106259 3.485317 5.221350 4.031520 5.142633 2.171853 3.962608 3.489812 3.130043 2.518830 4.764276 4.422709 2.867086 1.956864 1.768126 0.000000 6.433859 2.785261 2.188536 2.627272 4.221549 3.485311 1.106415 4.031000 5.220833 5.138752 3.962553 2.171941 3.490014 3.130643 2.517977 1.958725 2.862817 4.419166 4.762363 3.796734 4.343031 0.000000 6.768731 2.785301 2.182866 3.355253 4.219248 2.786471 1.106207 4.542637 5.218595 5.542222 3.362652 2.174575 2.819824 2.558947 3.093030 2.869768 3.978803 4.756570 4.419017 2.599761 3.797169 1.767973 0.000000 2.687162 3.505045 4.728864 2.179757 3.956014 6.033212 5.049360 1.107621 3.494436 2.176623 7.268489 6.470476 7.481034 3.790680 4.886587 2.503625 2.498078 4.188476 5.008914 6.207813 6.206548 4.437605 5.221313 0.000000 2.713287 2.829625 4.251947 2.176487 3.389371 5.277209 4.593613 1.105815 2.832940 2.189174 6.655071 6.124059 6.888819 2.605348 4.785082 2.489756 3.090484 4.068176 4.226101 5.164017 5.478017 4.284596 4.437204 1.765095 0.000000 2.778135 2.820515 4.243195 3.379516 2.172339 4.586816 5.267467 2.824836 1.105604 2.190530 6.117319 6.645782 6.880719 2.595397 4.777024 4.214700 4.061851 3.087641 2.489664 4.431358 4.279562 5.467814 5.154240 3.832862 2.674782 0.000000 2.801666 3.498608 4.720114 3.954486 2.171274 5.038346 6.025535 3.497435 1.104590 2.190371 6.459193 7.259882 7.470683 3.783558 4.878531 5.006782 4.190788 2.492809 2.492556 5.211233 4.425854 6.200540 6.200162 4.338853 3.841550 1.766866 0.000000 2.108185 3.387791 4.595038 2.793335 2.796208 5.594170 5.591914 2.181884 2.185407 1.121814 6.873307 6.871620 7.571149 4.035238 4.461689 3.795687 2.612229 2.613315 3.799716 5.994946 5.323480 5.319142 5.992357 2.496897 3.105659 3.106554 2.510473 0.000000 8.844571 4.723784 3.499634 6.027715 5.044900 2.174738 3.951260 7.263871 6.465194 7.476944 1.105693 3.488023 2.176194 4.881077 3.784420 6.201548 6.200691 5.211279 4.433540 2.491798 2.500020 5.004253 4.178810 8.173142 7.425430 6.592048 6.919390 7.649819 0.000000 8.335445 4.246262 2.824811 5.271029 4.585845 2.175111 3.387846 6.647801 6.114748 6.874167 1.106851 2.830259 2.174491 4.780526 2.596829 5.475377 5.154194 4.422488 4.278245 3.088411 2.489668 4.224498 4.063887 7.423522 7.048916 6.511955 6.583068 6.819376 1.768130 0.000000 8.314524 4.246364 2.825236 4.586644 5.270476 3.388365 2.175054 6.115136 6.647837 6.872885 2.830616 1.106850 2.174602 4.780949 2.597255 4.281514 4.421733 5.152828 5.472935 4.063508 4.225346 2.489269 3.088442 6.594182 6.518689 7.040218 7.415784 6.817938 3.838726 2.683038 0.000000 8.812056 4.723235 3.499562 5.044441 6.027082 3.951087 2.174599 6.464591 7.263677 7.474358 3.488062 1.105735 2.176219 4.881015 3.784387 4.434818 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7.578557 3.847472 4.915262 2.510640 2.506418 4.213001 5.020737 6.264764 6.287600 4.534960 5.262795 0.000000 2.706324 2.870544 4.314270 2.182609 3.379667 5.361786 4.698910 1.112577 2.796117 2.169279 6.757996 6.245224 6.996210 2.671040 4.823236 2.485948 3.097166 4.067207 4.202410 5.231943 5.573724 4.428066 4.515997 1.782374 0.000000 2.782351 2.856428 4.304247 3.359378 2.185744 4.697739 5.346838 2.789623 1.111641 2.173284 6.244087 6.745635 6.989843 2.651396 4.813853 4.175137 4.056582 3.101236 2.499727 4.516090 4.432474 5.554484 5.216622 3.795137 2.599293 0.000000 2.812886 3.536540 4.775504 3.971424 2.192046 5.121204 6.096943 3.491337 1.109203 2.191901 6.573278 7.358470 7.576867 3.832816 4.912161 5.013675 4.221520 2.511115 2.502878 5.262971 4.538990 6.277964 6.256737 4.332725 3.805079 1.783493 0.000000 2.095976 3.413276 4.631799 2.811078 2.818667 5.647374 5.637190 2.161757 2.171928 1.110384 6.962966 6.954599 7.659941 4.071608 4.478402 3.807116 2.643664 2.645480 3.816010 6.024659 5.391282 5.372917 6.014421 2.482302 3.076706 3.081409 2.507459 0.000000 8.963904 4.771783 3.537317 6.096647 5.115315 2.187399 3.979842 7.358516 6.566392 7.589794 1.107774 3.503528 2.193276 4.906790 3.836897 6.284007 6.254713 5.258215 4.534285 2.500688 2.499746 5.024283 4.221314 8.261033 7.518720 6.716985 7.024408 7.729347 0.000000 8.467028 4.307244 2.864151 5.355879 4.692957 2.180275 3.379156 6.752452 6.239097 7.006911 1.110280 2.809479 2.175681 4.816224 2.661575 5.572928 5.222874 4.510466 4.425738 3.094645 2.487482 4.199836 4.068267 7.518638 7.152731 6.651210 6.718057 6.923092 1.779983 0.000000 8.437191 4.306726 2.863725 4.691247 5.352610 3.378667 2.180218 6.236868 6.744888 6.999519 2.809457 1.110267 2.175692 4.818792 2.660896 4.427367 4.500014 5.219998 5.570642 4.067578 4.199666 2.487294 3.094752 6.715681 6.652473 7.140496 7.514173 6.914386 3.822434 2.626532 0.000000 8.917290 4.771146 3.536835 5.108309 6.095830 3.979282 2.187269 6.560633 7.349308 7.578632 3.503430 1.107747 2.193192 4.911128 3.836170 4.526460 5.240735 6.253122 6.288414 4.220443 5.023954 2.499840 2.500786 7.020646 6.714071 7.504199 8.254571 7.716552 4.356480 3.822341 1.779910 0.000000 9.955152 5.535600 4.040862 6.421809 6.424669 3.520784 3.521007 7.888518 7.886999 8.534480 2.193089 2.193086 1.107541 5.702409 4.242006 6.209220 6.494895 6.502751 6.214956 3.849511 4.345728 4.345803 3.850081 8.574639 8.071955 8.066289 8.573847 8.624373 2.539991 2.500482 2.500454 2.539762 0.000000 9.028494 4.658896 3.436613 5.666594 5.672133 2.838512 2.838921 6.988460 6.986703 7.704202 2.180077 2.180205 1.110007 4.508215 4.090382 5.406853 6.035661 6.045622 5.418800 2.667624 3.835176 3.835608 2.668473 7.760186 6.955941 6.949880 7.757904 8.010697 2.508603 3.091000 3.091072 2.508701 1.781469 0.000000 1.027770 5.062489 6.520406 4.659070 4.263595 7.288555 7.523061 3.395835 2.828164 2.111938 8.756660 8.952604 9.510945 5.286169 6.612193 5.529926 4.873675 4.472309 4.950830 7.389546 6.926819 7.345127 7.631163 3.625902 3.675889 3.141992 2.667987 2.426580 9.368076 8.882168 9.082248 9.681208 10.544999 9.668637 0.000000 1.028619 4.622784 6.178841 4.149932 4.259755 6.999636 6.931555 2.694761 2.852520 2.102107 8.506001 8.449981 9.049711 4.542275 6.515077 4.791636 4.704172 4.800843 4.956490 6.898655 6.853746 6.733951 6.826073 2.973146 2.487563 2.661674 3.217884 2.979352 9.138058 8.810880 8.754876 9.048520 10.130780 9.046905 1.690309 0.000000 2.1221319 0.3424496 0.3060964 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= 173 173 173 173 174 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 7750 NPrTT= 38017 LenC2= 7234 LenP2D= 24309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.728901378029 -524.824770338454 -0.095868960425 -525.090619286757 -0.265848948302 -525.091238817193 -0.000619530436 -525.092319899104 -0.001081081912 -525.092373232190 -0.000053333086 -525.092376016372 -0.000002784182 -525.091467733522 0.000908282850 -525.091468665691 -0.000000932170 -525.091468659885 0.000000005806 -525.091468688704 -0.000000028818 -525.091468689560 -0.000000000856 -525.091468689637 -0.000000000078 -525.091468689654 -0.000000000017 -525.091468689653 0.000000000001 -525.091468690 15 5.224531819258e+02 -2.930274140395e+03 1.026768372566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15284648e-01 4.79625789e-01 -2.39634187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 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 -0.004922083 -0.004177621 0.008857801 -0.003009069 0.000150966 0.008165504 0.003297748 0.000151094 -0.007953211 -0.002711670 -0.005290016 -0.006667967 -0.003765255 0.006117304 -0.005896238 0.000795344 0.004092942 0.005979058 0.000997443 -0.004294380 0.006015001 0.004976683 -0.004411682 0.008887340 0.000353095 0.000859556 0.006007706 0.009729968 -0.001548939 -0.003385159 -0.004151450 0.006418453 -0.002184911 -0.004044844 -0.006485847 -0.002170784 -0.006841347 -0.000039309 0.001509065 -0.000352387 -0.000005391 0.001806539 0.000457307 0.000012105 -0.001833295 0.002006119 0.000417145 -0.000479701 0.000035098 0.001838070 0.002462445 -0.000222411 -0.001826760 0.002660051 0.001769390 -0.000260539 -0.000256159 0.000147818 -0.001705857 -0.002929693 -0.001817221 0.000090295 0.000652947 -0.001903347 0.000061597 0.000609321 0.000131605 0.001742787 -0.002935796 0.001255056 0.001637753 0.000609774 -0.000041861 0.002980608 -0.003424825 0.000703521 -0.002648229 -0.003207637 0.003019983 0.001713167 0.001725322 -0.001488784 -0.000403727 -0.007505504 -0.001166888 0.001522576 -0.000478734 0.000730536 -0.001080722 0.001902375 0.000722676 0.001095537 0.001896642 -0.001129096 -0.001494087 -0.000472788 -0.001849626 -0.000008568 0.000559912 0.001270428 0.000016233 -0.002010365 0.008326617 0.009690137 0.007781017 -0.001309094 -0.004926653 -0.014295054 0.014295054 0.003912389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.095528416365 -525.095558311141 -0.000029894776 -525.095557133019 0.000001178122 -525.095559261372 -0.000002128353 -525.095559269854 -0.000000008481 -525.095559271963 -0.000000002109 -525.095559271996 -0.000000000034 -525.095559271991 0.000000000005 -525.095559272 8 5.221298871915e+02 -2.914810661456e+03 1.019261083784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -13.962142 -9.914618 -9.889724 -9.889193 -9.882124 -9.881920 -9.881874 -9.881369 -9.880986 -9.880675 -9.879828 -9.879503 -9.879492 -0.795261 -0.750887 -0.723447 -0.671255 -0.661962 -0.653946 -0.621023 -0.548240 -0.544489 -0.524743 -0.507621 -0.489546 -0.482353 -0.428971 -0.423397 -0.407014 -0.386518 -0.383163 -0.379214 -0.375975 -0.358264 -0.355027 -0.343272 -0.329261 -0.327461 -0.314318 -0.303930 -0.296438 -0.290911 -0.286118 -0.281510 -0.275716 -0.263211 -0.261166 -0.260031 -0.241382 -0.234034 -0.166424 0.068949 0.089640 0.095903 0.100093 0.105195 0.107958 0.111158 0.119486 0.125440 0.127411 0.136162 0.143353 0.147467 0.160965 0.164220 0.166398 0.170123 0.173362 0.184451 0.186407 0.192745 0.195464 0.198121 0.201391 0.206722 0.210924 0.211993 0.220988 0.223994 0.229895 0.234871 0.241247 0.242704 0.253157 0.255220 0.278117 0.300231 0.301703 0.303830 0.315580 0.319050 0.327337 0.338795 0.343022 0.353201 0.360864 0.377376 0.382126 0.387919 0.390397 0.394242 0.407951 0.426520 0.432444 0.447281 0.463018 0.479875 0.483850 0.486961 0.494656 0.501164 0.518417 0.522153 0.531115 0.553758 0.559525 0.568692 0.614573 0.626878 0.662775 0.710214 0.726075 0.750221 0.757696 0.792350 0.830625 0.839339 0.853013 0.886823 0.926693 0.952937 0.961661 0.972477 0.975020 0.986762 0.999000 1.024950 1.031054 1.046815 1.077593 1.096546 1.101221 1.115672 1.125582 1.150505 1.153299 1.156534 1.168610 1.174326 1.187044 1.201999 1.224274 1.253150 1.272867 1.300582 1.344165 1.382952 1.411557 1.460166 1.513605 1.539092 1.685589 22.457421 22.527372 22.593665 22.613045 22.626425 22.646229 22.678758 22.687044 22.703083 22.704879 22.718959 22.731979 31.512835 22.049150 15.960569 15.958788 15.958603 15.958326 15.958335 15.957502 15.958320 15.957090 15.957474 15.957490 15.957543 15.957149 1.682849 1.308606 1.373369 1.441386 1.368607 1.415527 1.530236 1.314917 1.443080 1.420475 1.373618 1.043064 1.120689 1.155083 0.972502 1.107919 1.025044 1.100713 0.972558 0.965995 1.090094 1.179627 1.230165 1.286569 1.126312 1.181803 1.305104 1.197991 1.121115 1.138320 1.287117 1.194313 1.222658 1.097970 1.178972 1.457669 1.403100 1.683467 1.172919 1.106988 1.144678 0.998088 0.994220 0.982496 1.044260 1.118365 1.111557 1.084264 0.825583 1.170501 1.233229 1.251174 1.331864 1.155751 1.260050 0.998520 1.221241 1.364705 1.650542 1.202814 1.368228 1.346635 1.282389 1.347701 1.356948 1.274857 1.109655 1.329859 1.491758 1.302016 1.181018 1.468171 1.506829 1.656626 1.530886 1.664240 1.649802 1.448016 1.487042 1.403435 1.317566 1.410972 1.662821 1.370117 1.345991 1.448650 1.855297 1.799814 1.723522 1.842400 1.758407 2.080881 2.115639 2.645878 2.354765 2.335905 2.537484 2.341873 2.284561 2.417627 2.356459 2.288483 2.300602 2.297544 1.961178 2.143935 1.772323 1.665404 1.768733 1.614254 2.101534 1.934937 2.255913 2.288618 1.980989 2.943260 2.839095 3.047891 3.043901 3.166291 3.060004 2.972818 3.087550 2.753905 3.105275 3.003993 3.137149 3.007429 2.643356 2.757832 2.741460 2.677178 2.614992 2.719082 2.640703 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15936 0.83106 0.83590 0.79075 0.94767 1.13409 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5685 1.1221 -0.5402 1.3690 -87.9095 -83.7801 -80.5901 6.8576 -3.0440 0.7579 -3.8162 0.3131 3.5031 6.8576 -3.0440 0.7579 -15.4320 -2.7589 0.3949 0.4233 38.2179 -15.7194 8.3015 -1.1887 1.0770 3.8110 -4189.8083 -711.7336 -195.5730 210.2292 -84.1588 -6.8754 -0.3841 -1.1170 -0.3185 -805.9237 -675.5160 -157.1227 18.6786 10.1469 -4.0349 0 -525.0955593 6.571E-9 6.147E-5 -2.8372827,0.2327981,2.6044846,5.0984919,-2.2631715,0.5635097 C01 [X(C12H23N1)] -0.2236821 0.4414751 -0.2125318 @ -0.000212587 0.000236669 -0.000114996 0.000127468 -0.000011939 -0.000042212 -0.000151389 -0.000011719 0.000034273 0.000114584 0.000057122 0.000007128 0.000061986 -0.000069788 0.000016660 -0.000023393 -0.000042299 -0.000019036 -0.000079653 0.000027767 -0.000002141 -0.000107521 0.000090130 -0.000048426 -0.000111681 0.000012977 -0.000078483 0.000235793 -0.000129257 0.000058729 0.000057310 -0.000064879 0.000018159 0.000069530 0.000057319 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AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243902 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8935.inp" -scrdir="/scratch/" chk=000243902-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 000243902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000249 0.000063 0.005746 0.002293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.3241383697 176 404 176 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.428075 0.000000 5.927575 1.564296 0.000000 3.860303 1.554345 2.588839 0.000000 3.916536 1.553765 2.588473 2.532695 0.000000 6.820599 2.588714 1.554802 3.973648 3.062741 0.000000 6.784912 2.588208 1.554573 3.056376 3.972753 2.537022 0.000000 2.472744 2.588737 3.978030 1.546873 2.970349 5.177227 4.509602 0.000000 2.554547 2.579715 3.972657 2.959062 1.547884 4.512175 5.167665 2.525052 0.000000 1.483483 3.050772 4.494626 2.565653 2.576054 5.441204 5.432154 1.542380 1.552594 0.000000 8.287922 3.976240 2.585592 5.174197 4.512998 1.547947 2.971726 6.524951 6.011525 6.869441 0.000000 8.258484 3.975696 2.585139 4.508355 5.173473 2.971177 1.547924 6.009089 6.517570 6.862154 2.535816 0.000000 8.905604 4.478260 3.033988 5.419885 5.423179 2.558754 2.559103 6.851410 6.849351 7.504741 1.544852 1.544900 0.000000 4.597931 1.114925 2.177018 2.171803 2.171195 2.815227 2.819796 2.840786 2.828296 3.429142 4.240837 4.243655 4.598664 0.000000 6.093629 2.176643 1.114991 2.819167 2.814178 2.171731 2.171271 4.242738 4.237372 4.613031 2.834772 2.834154 3.413440 3.084865 0.000000 4.639257 2.198997 2.839346 1.105594 3.501231 4.282430 2.697286 2.169966 3.958473 3.507311 5.313037 4.143437 5.236546 2.499705 3.194632 0.000000 4.189276 2.179858 2.790952 1.111478 2.821616 4.241209 3.346724 2.181654 3.384732 2.851454 5.274538 4.586408 5.589353 3.085835 2.562380 1.778020 0.000000 4.237825 2.179770 2.793748 2.818659 1.111803 3.361964 4.239467 3.386630 2.184468 2.855410 4.599606 5.274650 5.597374 3.085938 2.559699 3.836262 2.652293 0.000000 4.720533 2.200519 2.839780 3.502746 1.105639 2.704915 4.286386 3.973175 2.175025 3.521034 4.148435 5.315928 5.243469 2.502793 3.186351 4.359603 3.838553 1.778823 0.000000 6.883215 2.794692 2.180516 4.241432 3.363221 1.111731 2.822887 5.281312 4.599689 5.616644 2.182079 3.389576 2.839448 2.561649 3.086334 4.451112 4.760139 3.961485 2.887362 0.000000 6.605471 2.836025 2.199163 4.281938 2.700875 1.105922 3.504875 5.313992 4.145826 5.257031 2.174694 3.972844 3.506075 3.184054 2.500766 4.830078 4.454956 2.882014 2.081415 1.780012 0.000000 6.542111 2.835227 2.198691 2.693279 4.277452 3.504693 1.105810 4.138341 5.300188 5.240977 3.973134 2.174710 3.506306 3.191114 2.499752 2.077817 2.860473 4.446056 4.830328 3.839032 4.359668 0.000000 6.845932 2.794030 2.180351 3.352978 4.243509 2.823078 1.111742 4.596128 5.271838 5.607205 3.390390 2.182283 2.840138 2.566722 3.085992 2.870057 3.944259 4.761273 4.461173 2.654007 3.839242 1.779981 0.000000 2.679254 3.544296 4.779883 2.195789 3.975035 6.104056 5.120653 1.105716 3.484851 2.171720 7.363581 6.571716 7.578556 3.847472 4.915262 2.510639 2.506417 4.213000 5.020737 6.264763 6.287600 4.534959 5.262795 0.000000 2.706325 2.870543 4.314270 2.182609 3.379667 5.361786 4.698909 1.112577 2.796117 2.169279 6.757995 6.245223 6.996210 2.671040 4.823236 2.485947 3.097166 4.067207 4.202411 5.231942 5.573724 4.428066 4.515997 1.782373 0.000000 2.782351 2.856428 4.304246 3.359378 2.185745 4.697739 5.346838 2.789623 1.111640 2.173284 6.244087 6.745636 6.989843 2.651397 4.813853 4.175137 4.056582 3.101236 2.499728 4.516090 4.432474 5.554484 5.216623 3.795137 2.599294 0.000000 2.812886 3.536539 4.775503 3.971424 2.192046 5.121203 6.096943 3.491337 1.109203 2.191901 6.573278 7.358469 7.576866 3.832816 4.912161 5.013674 4.221520 2.511115 2.502878 5.262971 4.538990 6.277963 6.256737 4.332724 3.805079 1.783493 0.000000 2.095976 3.413276 4.631799 2.811078 2.818668 5.647374 5.637191 2.161757 2.171928 1.110384 6.962966 6.954599 7.659941 4.071608 4.478402 3.807116 2.643663 2.645480 3.816011 6.024659 5.391283 5.372917 6.014422 2.482302 3.076706 3.081409 2.507459 0.000000 8.963904 4.771783 3.537317 6.096646 5.115315 2.187399 3.979841 7.358515 6.566392 7.589793 1.107774 3.503527 2.193275 4.906789 3.836896 6.284007 6.254713 5.258215 4.534284 2.500688 2.499746 5.024283 4.221313 8.261032 7.518720 6.716985 7.024408 7.729347 0.000000 8.467029 4.307245 2.864152 5.355879 4.692957 2.180276 3.379155 6.752452 6.239098 7.006911 1.110280 2.809478 2.175680 4.816224 2.661575 5.572928 5.222875 4.510466 4.425738 3.094646 2.487482 4.199836 4.068267 7.518638 7.152732 6.651211 6.718057 6.923093 1.779983 0.000000 8.437191 4.306726 2.863725 4.691247 5.352610 3.378668 2.180218 6.236869 6.744888 6.999518 2.809457 1.110267 2.175692 4.818792 2.660895 4.427367 4.500014 5.219998 5.570641 4.067579 4.199665 2.487294 3.094752 6.715681 6.652473 7.140496 7.514173 6.914386 3.822433 2.626532 0.000000 8.917290 4.771146 3.536835 5.108308 6.095829 3.979282 2.187268 6.560633 7.349307 7.578631 3.503430 1.107747 2.193192 4.911127 3.836170 4.526460 5.240735 6.253122 6.288414 4.220443 5.023954 2.499840 2.500785 7.020645 6.714070 7.504199 8.254570 7.716552 4.356480 3.822340 1.779910 0.000000 9.955152 5.535600 4.040862 6.421809 6.424668 3.520784 3.521006 7.888518 7.886999 8.534480 2.193089 2.193085 1.107541 5.702408 4.242006 6.209220 6.494895 6.502751 6.214956 3.849512 4.345728 4.345802 3.850080 8.574638 8.071955 8.066289 8.573847 8.624373 2.539991 2.500481 2.500453 2.539762 0.000000 9.028494 4.658896 3.436613 5.666594 5.672133 2.838512 2.838920 6.988460 6.986703 7.704202 2.180076 2.180205 1.110007 4.508214 4.090382 5.406853 6.035661 6.045621 5.418800 2.667624 3.835176 3.835608 2.668473 7.760186 6.955941 6.949880 7.757904 8.010697 2.508602 3.091000 3.091072 2.508702 1.781468 0.000000 1.027770 5.062488 6.520405 4.659070 4.263596 7.288555 7.523062 3.395836 2.828164 2.111939 8.756659 8.952604 9.510944 5.286169 6.612193 5.529926 4.873674 4.472309 4.950830 7.389546 6.926819 7.345127 7.631163 3.625902 3.675890 3.141992 2.667987 2.426580 9.368076 8.882168 9.082248 9.681207 10.544999 9.668636 0.000000 1.028619 4.622783 6.178841 4.149933 4.259756 6.999636 6.931555 2.694761 2.852520 2.102107 8.506002 8.449981 9.049712 4.542276 6.515077 4.791636 4.704172 4.800842 4.956491 6.898655 6.853747 6.733952 6.826074 2.973146 2.487564 2.661674 3.217884 2.979352 9.138058 8.810880 8.754876 9.048520 10.130780 9.046906 1.690308 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,4,5,8,9,3,2,10,1/E:(2,3)(4,5)(6,7)(8,9)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s1s8s9;s6;s7;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1221319 0.3424496 0.3060964 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= 7750 NPrTT= 38017 LenC2= 7234 LenP2D= 24309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.746616242011 -524.840571775295 -0.093955533285 -525.094625084283 -0.254053308988 -525.095134126743 -0.000509042459 -525.096169030085 -0.001034903343 -525.096223371324 -0.000054341239 -525.096225323323 -0.000001951998 -525.095558636700 0.000666686623 -525.095559318746 -0.000000682046 -525.095559312924 0.000000005822 -525.095559332887 -0.000000019963 -525.095559333456 -0.000000000569 -525.095559333493 -0.000000000036 -525.095559333501 -0.000000000008 -525.095559334 14 5.221298986485e+02 -2.914810685154e+03 1.019261088803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096572. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.16D+02 3.13D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 4.10D+00 4.00D-01. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 6.91D-03 8.82D-03. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 1.23D-06 1.00D-04. 42 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 4.40D-11 6.75D-07. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 2.74D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.107 -0.913 123.496 -0.911 -0.981 107.571 209.618 -0.769 196.590 -0.927 -2.548 202.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1928S 2018-01-20T04:45:22.000+01:00 -13.96214 -9.91462 -9.88972 -9.88919 -9.88212 -9.88192 -9.88187 -9.88137 -9.88099 -9.88067 -9.87983 -9.87950 -9.87949 -0.79526 -0.75089 -0.72345 -0.67126 -0.66196 -0.65395 -0.62102 -0.54824 -0.54449 -0.52474 -0.50762 -0.48955 -0.48235 -0.42897 -0.42340 -0.40701 -0.38652 -0.38316 -0.37921 -0.37597 -0.35826 -0.35503 -0.34327 -0.32926 -0.32746 -0.31432 -0.30393 -0.29644 -0.29091 -0.28612 -0.28151 -0.27572 -0.26321 -0.26117 -0.26003 -0.24138 -0.23403 -0.16642 0.06895 0.08964 0.09590 0.10009 0.10520 0.10796 0.11116 0.11949 0.12544 0.12741 0.13616 0.14335 0.14747 0.16097 0.16422 0.16640 0.17012 0.17336 0.18445 0.18641 0.19275 0.19546 0.19812 0.20139 0.20672 0.21092 0.21199 0.22099 0.22399 0.22989 0.23487 0.24125 0.24270 0.25316 0.25522 0.27812 0.30023 0.30170 0.30383 0.31558 0.31905 0.32734 0.33879 0.34302 0.35320 0.36086 0.37738 0.38213 0.38792 0.39040 0.39424 0.40795 0.42652 0.43244 0.44728 0.46302 0.47988 0.48385 0.48696 0.49466 0.50116 0.51842 0.52215 0.53112 0.55376 0.55953 0.56869 0.61457 0.62688 0.66278 0.71021 0.72607 0.75022 0.75770 0.79235 0.83063 0.83934 0.85301 0.88682 0.92669 0.95294 0.96166 0.97248 0.97502 0.98676 0.99900 1.02495 1.03105 1.04682 1.07759 1.09655 1.10122 1.11567 1.12558 1.15051 1.15330 1.15653 1.16861 1.17433 1.18704 1.20200 1.22427 1.25315 1.27287 1.30058 1.34417 1.38295 1.41156 1.46017 1.51361 1.53909 1.68559 22.45742 22.52737 22.59366 22.61304 22.62643 22.64623 22.67876 22.68704 22.70308 22.70488 22.71896 22.73198 31.51284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N 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 -0.563722 -0.011907 -0.007438 -0.474619 -0.473150 -0.467660 -0.467769 -0.441340 -0.433090 -0.079189 -0.407651 -0.408156 -0.380488 0.193142 0.192385 0.209276 0.194489 0.192602 0.208557 0.189644 0.209218 0.211058 0.189721 0.221958 0.175880 0.182302 0.186342 0.203866 0.193968 0.189674 0.189713 0.194230 0.197243 0.186767 0.255275 0.248868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.059578 0.181235 0.184947 -0.070854 -0.071991 -0.068798 -0.066990 -0.043502 -0.064447 0.124677 -0.024008 -0.024213 0.003523 0.00000 2.19838853e-01 4.41780486e-01 2.15879699e-01 1.62106539e+02 -9.13341128e-01 1.23496125e+02 -9.10704053e-01 -9.81169814e-01 1.07571256e+02 -12.0857 -0.0003 -0.0003 0.0006 13.9073 19.0527 32.3187 59.2656 117.0528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3027 59.2646 117.0160 133.7955 206.0404 217.5716 221.5156 241.1386 248.7105 307.1102 313.2281 366.3254 384.5125 420.7898 427.4357 456.1695 462.9312 465.9629 511.6723 605.4864 656.6413 773.4420 776.6599 781.9801 789.1180 838.9714 856.9375 884.8131 888.6724 893.3483 914.6782 941.7200 952.5542 973.0456 1020.3570 1040.8832 1049.7434 1052.5198 1060.8797 1072.0815 1076.6563 1094.5463 1104.0559 1116.2181 1122.1263 1145.9915 1172.3183 1193.9490 1209.5390 1220.9240 1245.9545 1255.2457 1255.6658 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