Gaussian 09 GINC-KIMIK2035 CBGUSER 000292506 EM64L-G09RevD.01 10-Apr-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 186.14849999999996 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-929.inp" -scrdir="/scratch/" chk=000292506.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 000292506 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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 R42 R43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 26 5 7 27 8 9 32 10 12 16 11 13 17 8 18 19 9 20 21 22 23 24 25 14 28 29 15 30 31 33 34 35 36 37 38 39 40 41 42 43 44 1.4942 1.4936 1.0249 1.4934 1.4925 1.0241 1.4955 1.4951 1.0264 1.5475 1.5399 1.1213 1.5475 1.5403 1.1217 1.5433 1.1114 1.1122 1.5439 1.1134 1.1101 1.1121 1.1119 1.1102 1.1137 1.5258 1.107 1.1071 1.5258 1.1068 1.1071 1.0945 1.0949 1.095 1.0942 1.0951 1.0946 1.0951 1.0997 1.0944 1.0952 1.0998 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 7 8 8 9 1 1 1 10 10 12 2 2 2 11 11 13 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 14 14 28 5 5 5 15 15 30 4 4 4 33 33 34 5 5 5 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 2 2 2 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 14 14 14 14 14 14 15 15 15 15 15 15 6 26 26 7 27 27 9 32 32 10 12 16 12 16 16 11 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 28 29 28 29 29 15 30 31 30 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.4162 110.2589 109.8874 113.657 110.4649 110.0322 111.5851 109.4314 109.4536 108.3939 113.3301 107.4899 109.8703 108.8977 108.7542 108.4605 113.3157 107.4061 109.8772 108.918 108.7581 107.9519 108.7366 113.6497 110.1758 109.7169 106.5939 107.7007 109.6202 113.2949 109.0243 110.6751 106.4689 108.2782 108.4009 113.6549 110.0352 109.9057 106.527 108.1968 113.4055 109.0155 110.7341 109.0117 106.3908 112.0112 110.1579 109.1737 109.784 109.7477 105.7733 111.9803 110.1941 109.17 109.8025 109.728 105.7745 112.024 111.2659 111.5989 107.2538 107.4118 107.0187 112.0455 111.2009 111.5661 107.2377 107.5801 106.9462 111.7709 110.7833 111.4027 107.0542 107.8491 107.7778 111.7529 110.8117 111.4325 106.9698 107.8587 107.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 26 26 26 4 4 4 26 26 26 7 7 7 27 27 27 5 5 5 27 27 27 9 9 9 32 32 32 8 8 8 32 32 32 1 1 1 12 12 12 16 16 16 1 1 1 10 10 10 16 16 16 2 2 2 13 13 13 17 17 17 2 2 2 11 11 11 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 12 16 10 12 16 8 18 19 8 18 19 11 13 17 11 13 17 9 20 21 9 20 21 6 22 23 6 22 23 7 24 25 7 24 25 14 28 29 14 28 29 14 28 29 33 34 35 33 34 35 33 34 35 15 30 31 15 30 31 15 30 31 36 37 38 36 37 38 36 37 38 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 171.8526 -65.9047 54.2946 -64.4371 57.8055 178.0049 -170.7834 -51.2627 67.2763 65.3037 -175.1757 -56.6367 172.5311 -65.1791 54.9592 -63.2295 59.0603 179.1986 -162.5913 -44.0996 74.6622 72.9358 -168.5725 -49.8108 177.0184 57.6696 -60.5607 -61.6924 178.9589 60.7285 -173.3618 63.3829 -54.938 65.3618 -57.8935 -176.2144 -68.6991 53.8014 169.5373 166.9713 -70.5282 45.2077 47.9548 170.4554 -73.8087 -61.4379 178.5113 59.0475 59.9797 -60.0712 -179.535 179.0842 59.0333 -60.4305 -68.5939 53.9348 169.6904 167.0456 -70.4257 45.3299 48.0081 170.5368 -73.7076 -60.7938 179.2062 59.8998 60.7046 -59.2953 -178.6017 179.8402 59.8403 -59.4661 179.4695 -62.2168 54.789 60.8638 179.1775 -63.8167 -56.1943 62.1194 179.1253 179.7519 -55.3903 61.3257 60.8783 -174.2639 -57.5479 -55.9061 68.9517 -174.3323 -64.1068 55.1917 175.1602 173.1802 -67.5213 52.4472 57.3271 176.6255 -63.4059 -64.1427 55.0564 175.1039 173.1062 -67.6948 52.3527 57.2523 176.4513 -63.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 11026 NPrTT= 53703 LenC2= 8779 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.17D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00231 0.00235 0.00239 0.00270 0.00334 0.00344 0.00380 0.00425 0.00426 0.00437 0.00453 0.00456 0.00769 0.01626 0.01770 0.01988 0.03431 0.03622 0.03661 0.03857 0.04129 0.04153 0.04206 0.04256 0.04659 0.04783 0.04786 0.04804 0.05340 0.05388 0.05423 0.05432 0.05465 0.05476 0.05483 0.05490 0.05517 0.05527 0.05681 0.05712 0.05804 0.06099 0.08440 0.08474 0.08808 0.08835 0.08937 0.08945 0.11595 0.11967 0.12163 0.12280 0.12319 0.12442 0.12556 0.12610 0.12912 0.14976 0.15957 0.15965 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16024 0.16054 0.16123 0.16811 0.17353 0.18400 0.19213 0.21748 0.21849 0.21898 0.22037 0.22255 0.22461 0.23017 0.23050 0.23935 0.27865 0.27874 0.27952 0.28282 0.28445 0.28573 0.29705 0.29825 0.31409 0.31479 0.32021 0.32204 0.32244 0.32276 0.32376 0.32391 0.32477 0.32544 0.32594 0.32844 0.32908 0.32914 0.32931 0.32943 0.33018 0.33131 0.33470 0.33710 0.33828 0.34209 0.34227 0.34232 0.34256 0.34268 0.34309 0.34316 0.34318 0.34331 0.35108 0.35514 0.43355 0.43630 0.43919 RFO step: Lambda=-1.28603552D-08. 1 2 0.00049850 0.00000012 0.00000004 0.00000002 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 R42 R43 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 2.80776 2.79226 1.94841 2.80688 2.78778 1.94813 2.79426 2.79173 1.94789 2.92953 2.93746 2.09891 2.92907 2.93809 2.09831 2.91343 2.09761 2.10790 2.91149 2.08967 2.11955 2.09683 2.11099 2.12120 2.08946 2.91427 2.09974 2.09426 2.91447 2.09989 2.09419 2.09340 2.09104 2.08899 2.09359 2.09089 2.08925 2.09142 2.08583 2.08948 2.09125 2.08579 2.08954 2.04460 1.93711 1.94920 2.04619 1.94109 1.95397 2.00372 1.94069 1.93858 1.90638 1.98883 1.85472 1.93658 1.88344 1.88929 1.90661 1.98837 1.85525 1.93543 1.88454 1.88921 1.92533 1.87612 2.00220 1.90665 1.88731 1.86376 1.92541 1.89488 1.98698 1.89864 1.89616 1.85906 1.93471 1.87976 1.98625 1.90637 1.89207 1.86217 1.93193 1.97084 1.89885 1.90275 1.89784 1.85907 1.97728 1.89363 1.89633 1.91686 1.92115 1.85429 1.97789 1.89350 1.89610 1.91717 1.92059 1.85425 1.92872 1.93965 1.94399 1.88203 1.88507 1.88208 1.92902 1.93882 1.94520 1.88201 1.88591 1.88055 1.93506 1.91848 1.94573 1.88111 1.88197 1.89979 1.93496 1.91951 1.94570 1.88043 1.88203 1.89945 2.93020 -1.17637 0.90257 -1.08589 1.09073 -3.11352 -2.92419 -0.84687 1.22278 1.09759 -3.10828 -1.03863 2.93510 -1.17314 0.90579 -1.06852 1.10643 -3.09783 -2.94652 -0.86753 1.19979 1.06308 -3.14111 -1.07380 3.08167 0.99709 -1.06343 -0.98219 -3.06676 1.15590 -3.08663 1.05779 -1.00226 0.97615 -1.16262 3.06052 -1.11828 1.01514 3.02404 2.95809 -1.19167 0.81723 0.89095 3.02437 -1.24991 -1.14313 3.05130 0.95229 1.01726 -1.07150 3.11268 3.08086 0.99210 -1.10691 -1.12077 1.01336 3.02202 2.95684 -1.19221 0.81645 0.88980 3.02393 -1.25059 -1.13902 3.05578 0.95846 1.02042 -1.06797 3.11789 3.08463 0.99625 -1.10108 -3.13083 -1.06230 0.96044 1.09372 -3.12094 -1.09820 -0.92845 1.14008 -3.12036 -3.07368 -0.89572 1.12454 1.13281 -2.97242 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0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00005 0.00011 0.00009 0.00006 0.00012 0.00010 0.00033 0.00024 0.00024 0.00032 0.00023 0.00023 0.00030 0.00033 0.00029 0.00009 0.00012 0.00008 -0.00042 -0.00044 -0.00043 -0.00021 -0.00023 -0.00023 -0.00031 -0.00035 -0.00039 -0.00039 -0.00044 -0.00048 0.00003 0.00007 0.00007 0.00012 0.00015 0.00016 -0.00008 -0.00003 -0.00009 -0.00014 -0.00009 -0.00015 -0.00010 -0.00006 -0.00012 -0.00014 -0.00015 -0.00015 -0.00010 -0.00011 -0.00010 -0.00014 -0.00015 -0.00014 0.00020 0.00018 0.00015 0.00020 0.00017 0.00015 0.00016 0.00014 0.00011 -0.00028 -0.00025 -0.00027 -0.00026 -0.00024 -0.00026 -0.00020 -0.00018 -0.00020 -0.00040 -0.00040 -0.00035 -0.00027 -0.00028 -0.00023 -0.00034 -0.00034 -0.00029 0.00007 0.00005 0.00008 0.00014 0.00011 0.00015 0.00005 0.00003 0.00006 0.00011 0.00009 0.00013 0.00011 0.00010 0.00013 0.00011 0.00009 0.00013 -0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00006 0.00002 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0.00003 -0.00004 0.00003 -0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00025 0.00015 0.00015 0.00029 0.00018 0.00019 0.00037 0.00039 0.00035 0.00014 0.00016 0.00012 -0.00023 -0.00024 -0.00025 0.00001 0.00001 0.00000 -0.00016 -0.00022 -0.00025 -0.00024 -0.00029 -0.00033 -0.00008 -0.00003 -0.00003 0.00000 0.00004 0.00004 -0.00004 -0.00001 -0.00006 -0.00007 -0.00004 -0.00009 -0.00007 -0.00004 -0.00009 -0.00022 -0.00023 -0.00024 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 0.00026 0.00024 0.00022 0.00028 0.00025 0.00023 0.00021 0.00019 0.00016 -0.00034 -0.00031 -0.00035 -0.00033 -0.00030 -0.00034 -0.00025 -0.00022 -0.00026 -0.00030 -0.00031 -0.00025 -0.00017 -0.00017 -0.00011 -0.00023 -0.00024 -0.00017 0.00015 0.00010 0.00015 0.00023 0.00019 0.00023 0.00013 0.00009 0.00013 0.00006 0.00006 0.00012 0.00009 0.00008 0.00014 0.00006 0.00006 0.00011 -0.00008 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 -0.00006 -0.00004 0.00000 2.80772 2.79220 1.94843 2.80683 2.78775 1.94816 2.79430 2.79175 1.94794 2.92957 2.93746 2.09892 2.92910 2.93810 2.09831 2.91342 2.09762 2.10789 2.91150 2.08966 2.11953 2.09681 2.11098 2.12119 2.08945 2.91428 2.09976 2.09426 2.91449 2.09990 2.09418 2.09341 2.09104 2.08899 2.09361 2.09089 2.08926 2.09143 2.08581 2.08950 2.09127 2.08579 2.08955 2.04459 1.93709 1.94919 2.04612 1.94101 1.95391 2.00368 1.94067 1.93856 1.90639 1.98883 1.85470 1.93662 1.88342 1.88928 1.90661 1.98834 1.85519 1.93546 1.88458 1.88922 1.92528 1.87604 2.00224 1.90662 1.88739 1.86379 1.92537 1.89480 1.98696 1.89869 1.89620 1.85910 1.93468 1.87974 1.98625 1.90644 1.89202 1.86221 1.93188 1.97083 1.89884 1.90274 1.89791 1.85908 1.97734 1.89357 1.89630 1.91689 1.92115 1.85429 1.97791 1.89344 1.89609 1.91718 1.92062 1.85426 1.92873 1.93962 1.94396 1.88204 1.88507 1.88213 1.92900 1.93879 1.94523 1.88201 1.88590 1.88059 1.93504 1.91848 1.94571 1.88111 1.88194 1.89984 1.93493 1.91950 1.94571 1.88046 1.88199 1.89948 2.93018 -1.17633 0.90259 -1.08595 1.09073 -3.11354 -2.92394 -0.84672 1.22293 1.09787 -3.10809 -1.03844 2.93547 -1.17275 0.90614 -1.06838 1.10659 -3.09771 -2.94675 -0.86776 1.19954 1.06309 -3.14111 -1.07380 3.08151 0.99688 -1.06369 -0.98242 -3.06705 1.15557 -3.08670 1.05776 -1.00229 0.97615 -1.16257 3.06056 -1.11832 1.01513 3.02398 2.95802 -1.19171 0.81714 0.89088 3.02433 -1.25000 -1.14336 3.05107 0.95205 1.01707 -1.07169 3.11248 3.08066 0.99190 -1.10712 -1.12051 1.01360 3.02224 2.95712 -1.19196 0.81668 0.89001 3.02412 -1.25043 -1.13936 3.05547 0.95811 1.02008 -1.06827 3.11755 3.08438 0.99603 -1.10133 -3.13114 -1.06261 0.96019 1.09355 -3.12111 -1.09830 -0.92868 1.13985 -3.12054 -3.07353 -0.89561 1.12469 1.13304 -2.97223 -0.95193 -0.88418 1.29374 -2.96915 -1.13265 0.94539 3.05366 3.03011 -1.17503 0.93325 0.99440 3.07244 -1.10247 -1.13191 0.94591 3.05442 3.03043 -1.17494 0.93357 0.99488 3.07270 -1.10197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001765 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.179354e-08 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 R42 R43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 26 5 7 27 8 9 32 10 12 16 11 13 17 8 18 19 9 20 21 22 23 24 25 14 28 29 15 30 31 33 34 35 36 37 38 39 40 41 42 43 44 1.4858 1.4776 1.0311 1.4853 1.4752 1.0309 1.4787 1.4773 1.0308 1.5502 1.5544 1.1107 1.55 1.5548 1.1104 1.5417 1.11 1.1155 1.5407 1.1058 1.1216 1.1096 1.1171 1.1225 1.1057 1.5422 1.1111 1.1082 1.5423 1.1112 1.1082 1.1078 1.1065 1.1054 1.1079 1.1064 1.1056 1.1067 1.1038 1.1057 1.1066 1.1038 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 7 8 8 9 1 1 1 10 10 12 2 2 2 11 11 13 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 14 14 28 5 5 5 15 15 30 4 4 4 33 33 34 5 5 5 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 2 2 2 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 14 14 14 14 14 14 15 15 15 15 15 15 6 26 26 7 27 27 9 32 32 10 12 16 12 16 16 11 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 28 29 28 29 29 15 30 31 30 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.1467 110.9881 111.6809 117.2379 111.2165 111.954 114.8046 111.1933 111.0724 109.2276 113.9513 106.2675 110.958 107.9132 108.2483 109.2405 113.9254 106.2981 110.8921 107.976 108.2435 110.3131 107.4935 114.7178 109.243 108.1351 106.7854 110.3177 108.5684 113.8457 108.7842 108.6417 106.5162 110.8508 107.7021 113.804 109.2268 108.4079 106.6945 110.6912 112.9206 108.796 109.0193 108.7385 106.5168 113.2901 108.4971 108.6519 109.8279 110.0735 106.2431 113.3249 108.4893 108.6387 109.8459 110.0415 106.2409 110.5076 111.1335 111.3827 107.8323 108.0063 107.8354 110.5246 111.0863 111.4518 107.831 108.0546 107.7477 110.8707 109.9206 111.4819 107.7798 107.8288 108.8497 110.865 109.9797 111.4802 107.7409 107.8323 108.8305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 26 26 26 4 4 4 26 26 26 7 7 7 27 27 27 5 5 5 27 27 27 9 9 9 32 32 32 8 8 8 32 32 32 1 1 1 12 12 12 16 16 16 1 1 1 10 10 10 16 16 16 2 2 2 13 13 13 17 17 17 2 2 2 11 11 11 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 12 16 10 12 16 8 18 19 8 18 19 11 13 17 11 13 17 9 20 21 9 20 21 6 22 23 6 22 23 7 24 25 7 24 25 14 28 29 14 28 29 14 28 29 33 34 35 33 34 35 33 34 35 15 30 31 15 30 31 15 30 31 36 37 38 36 37 38 36 37 38 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 167.8881 -67.4008 51.7136 -62.2171 62.494 -178.3917 -167.5436 -48.5219 70.0599 62.8872 -178.0911 -59.5093 168.1688 -67.2157 51.8981 -61.2218 63.3937 -177.4925 -168.8232 -49.7056 68.7428 60.9098 -179.9726 -61.5242 176.5665 57.1291 -60.9303 -56.2752 -175.7125 66.2281 -176.8507 60.607 -57.4253 55.9293 -66.613 175.3547 -64.073 58.1631 173.2646 169.4861 -68.2777 46.8237 51.0477 173.2839 -71.6147 -65.4966 174.8265 54.5621 58.2846 -61.3922 178.3433 176.5202 56.8433 -63.4211 -64.2156 58.0612 173.1491 169.4146 -68.3086 46.7793 50.9816 173.2585 -71.6537 -65.2612 175.0832 54.9155 58.4655 -61.1901 178.6422 176.7364 57.0808 -63.087 -179.3834 -60.8654 55.0292 62.6654 -178.8166 -62.922 -53.1961 65.3219 -178.7836 -176.1087 -51.3208 64.4313 64.905 -170.3071 -54.555 -50.667 74.1209 -170.127 -64.9 54.1633 174.9553 173.6079 -67.3288 53.4632 56.9711 176.0344 -63.1736 -64.8489 54.2003 175.007 173.6319 -67.3189 53.4878 57.006 176.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.372352 0.000000 3.766302 3.761973 0.000000 1.494214 8.672743 4.952173 0.000000 8.627392 1.493366 4.939007 9.869925 0.000000 1.493637 6.200643 2.462917 2.497499 7.374907 0.000000 6.203151 1.492547 2.461831 7.410121 2.499319 4.914913 0.000000 2.456366 4.921458 1.495474 3.818301 6.212324 1.543311 3.811086 0.000000 4.928354 2.452024 1.495137 6.250583 3.799109 3.814216 1.543862 2.473258 0.000000 2.467162 9.817438 6.203651 1.547544 11.090134 3.828352 8.653290 4.896773 7.366643 0.000000 9.755909 2.467470 6.186659 11.077557 1.547490 8.606595 3.830303 7.318263 4.873056 12.205234 0.000000 2.535056 9.137395 5.446795 1.539915 10.188193 3.094005 7.805004 4.531606 6.817609 2.527096 11.461558 0.000000 9.236680 2.534493 5.470464 10.360469 1.540332 7.881668 3.089783 6.877060 4.562730 11.662995 2.527498 10.670218 0.000000 3.044160 9.932121 6.477314 2.548110 11.293255 4.344205 8.862187 5.143742 7.506227 1.525794 12.336627 3.882604 11.827877 0.000000 9.713808 3.043188 6.424725 11.096437 2.547581 8.700363 4.349410 7.354947 5.070630 12.128364 1.525770 11.442570 3.882858 12.320592 0.000000 2.120632 8.724928 4.993649 1.121304 9.910582 2.681604 7.415676 4.040082 6.347043 2.185464 11.172100 2.176917 10.245211 2.698060 11.340012 0.000000 8.540954 2.119071 4.946850 9.745744 1.121673 7.274273 2.688597 6.214959 3.974507 11.003586 2.185956 9.902776 2.177606 11.355874 2.698223 9.861779 0.000000 2.128970 6.423959 2.720538 2.675256 7.570753 1.111366 5.076248 2.190910 4.131600 4.061492 8.869425 3.371537 7.870942 4.392236 9.142477 2.374289 7.559173 0.000000 2.191050 6.293299 2.675576 2.873655 7.311003 1.112194 4.941274 2.185626 4.066055 4.305024 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-8.9785 4.1959 -1.4932 -1.1055 4.3150 27.1189 0.2677 1.0561 -1.4208 -17.5531 -11892.1352 -474.8208 -712.6153 84.9079 33.8611 -6.4758 7.0668 14.0335 8.0116 -2075.4159 -2136.2014 -198.7207 4.8128 5.5819 -3.1181 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 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437609 0.000000 3.784238 3.777462 0.000000 1.485804 8.748630 5.003935 0.000000 8.744859 1.485340 5.003277 10.005237 0.000000 1.477601 6.251103 2.487202 2.528702 7.480889 0.000000 6.251211 1.475232 2.482870 7.484110 2.527514 4.961387 0.000000 2.478276 4.964363 1.478661 3.848599 6.300077 1.541718 3.837017 0.000000 4.966403 2.475573 1.477317 6.302747 3.848593 3.839133 1.540696 2.490335 0.000000 2.475471 9.860169 6.223069 1.550242 11.191852 3.842731 8.694238 4.903453 7.387871 0.000000 9.855103 2.475090 6.225767 11.190472 1.549995 8.690598 3.841267 7.386126 4.904315 12.281252 0.000000 2.549333 9.310717 5.572541 1.554439 10.448341 3.178230 7.967360 4.627484 6.943195 2.558006 11.698084 0.000000 9.318542 2.548852 5.547289 10.462317 1.554768 7.972079 3.175913 6.939395 4.618685 11.714713 2.557061 10.912930 0.000000 3.042321 9.855749 6.421749 2.583031 11.251476 4.321851 8.804924 5.075251 7.437131 1.542166 12.262628 3.941267 11.727628 0.000000 9.841678 3.044283 6.451242 11.238710 2.583432 8.796389 4.324223 7.439828 5.088079 12.249540 1.542274 11.699588 3.941017 12.295322 0.000000 2.089454 8.750606 5.023304 1.110696 9.977846 2.689764 7.454734 4.035562 6.369033 2.167048 11.221364 2.175130 10.275577 2.738470 11.419594 0.000000 8.736134 2.089228 5.046130 9.965047 1.110380 7.443632 2.691203 6.367034 4.044977 11.208942 2.167428 10.248412 2.175123 11.418621 2.739433 10.001738 0.000000 2.097970 6.450869 2.757075 2.685287 7.632757 1.110010 5.118116 2.176473 4.157113 4.047196 8.917525 3.424800 7.912062 4.362244 9.205511 2.369623 7.670955 0.000000 2.192241 6.323606 2.666716 2.955607 7.420904 1.115452 4.960300 2.166028 4.052057 4.385839 8.690247 3.033018 7.930134 5.145060 8.754767 3.217890 7.221977 1.786473 0.000000 6.403628 2.106670 2.762083 7.587117 2.708928 5.073929 1.105806 4.123284 2.166508 8.871556 4.069412 7.858403 3.447983 9.166252 4.383320 7.634863 2.399247 5.328346 4.828689 0.000000 6.365701 2.184538 2.653263 7.467026 2.935704 4.998388 1.121619 4.078163 2.176357 8.738125 4.367591 7.966740 3.004087 8.806980 5.136198 7.275069 3.200833 4.910019 5.031885 1.784946 0.000000 2.731470 5.081452 2.101289 4.185470 6.416129 2.175954 4.105112 1.109593 2.703743 5.088328 7.370870 4.832398 7.273144 5.368543 7.193687 4.629150 6.395789 3.091563 2.525051 4.254393 4.606489 0.000000 2.675007 5.210051 2.183504 4.015274 6.629470 2.170825 4.262065 1.117090 2.830195 4.824777 7.610597 5.097668 7.219579 4.652753 7.713767 4.095765 6.868290 2.513849 3.085263 4.782770 4.437365 1.786404 0.000000 5.214422 2.656192 2.175800 6.563369 4.120119 4.251555 2.181955 2.816668 1.122493 7.504545 4.985355 7.416228 4.799068 7.321176 5.251244 6.559894 4.579944 4.457498 4.712779 3.087348 2.601700 3.123281 2.697587 0.000000 5.081214 2.749370 2.111308 6.495603 4.076747 4.123565 2.165830 2.721406 1.105693 7.491293 4.921564 7.064224 5.140228 7.619666 4.762344 6.743010 4.131129 4.690305 4.246153 2.447931 3.082365 2.462030 3.147647 1.785566 0.000000 1.031056 7.569647 4.091837 2.090000 8.882395 2.090945 6.461778 2.734165 5.122165 2.711438 9.906750 2.804016 9.609521 3.415595 9.732222 2.967846 8.813319 2.978582 2.522859 6.534837 6.742837 2.551885 3.026071 5.427637 5.011231 0.000000 7.582184 1.030907 4.062997 8.901679 2.092200 6.472895 2.091947 5.120652 2.719826 9.927162 2.706312 9.617508 2.813331 9.761729 3.407181 8.844829 2.968998 6.595730 6.712330 2.985629 2.527116 5.319487 5.144181 2.454668 3.117568 7.767548 0.000000 2.690891 9.967311 6.430988 2.175048 11.310351 4.141106 8.860897 5.044336 7.499802 1.111133 12.325801 2.851444 11.968522 2.185258 12.154580 3.078397 11.279803 4.606341 4.585508 8.980938 9.040754 4.983339 5.031076 7.658259 7.438533 2.484976 10.076028 0.000000 3.424586 10.826696 7.126964 2.174936 12.124653 4.679410 9.609117 5.877895 8.361471 1.108234 13.262940 2.679315 12.589592 2.186243 13.260222 2.562290 12.110295 4.763016 5.093551 9.743236 9.593023 6.100184 5.849882 8.514214 8.497934 3.682832 10.915952 1.775296 0.000000 9.970179 2.689724 6.415147 11.318589 2.174791 8.862607 4.137255 7.496588 5.037011 12.336574 1.111216 11.961902 2.850436 12.178477 2.185646 11.301562 3.078511 9.032438 8.998152 4.623105 4.566958 7.542870 7.558110 4.867189 5.143257 10.065343 2.478321 12.416036 13.339817 0.000000 10.821016 3.423886 7.129462 12.122730 2.174518 9.604782 4.677920 8.359295 5.878628 13.262565 1.108195 12.571308 2.677366 13.273985 2.185898 12.123034 2.562880 9.789045 9.544283 4.789070 5.070837 8.373515 8.623100 6.006340 5.937047 10.893631 3.679684 13.327958 14.222698 1.775306 0.000000 4.061549 4.028371 1.030781 5.090099 5.149265 2.687407 2.678134 2.085899 2.083269 6.374002 6.473240 5.690325 5.400230 6.501559 6.921598 4.884158 5.272239 2.522575 2.926871 3.066747 2.397189 2.976158 2.544868 2.535001 2.980973 4.586023 4.219775 6.748517 7.204928 6.605455 7.307914 0.000000 2.869202 9.570180 5.935349 2.202268 10.713564 3.643305 8.284063 4.917871 7.208522 2.797892 11.892962 1.107781 11.314746 4.286689 11.751321 3.101575 10.454797 4.159249 3.399934 8.105057 8.423214 4.870833 5.441889 7.726898 7.159389 2.708995 9.924142 2.644126 2.958288 12.199044 12.783609 6.226258 0.000000 3.498081 10.291335 6.536552 2.209293 11.404836 4.141369 8.920015 5.633641 7.941789 2.831904 12.692201 1.106528 11.787114 4.205091 12.745128 2.506492 11.206867 4.186299 4.015723 8.814169 8.837014 5.909316 6.036593 8.388724 8.121478 3.823507 10.582734 3.275329 2.500403 12.948293 13.545720 6.548826 1.789507 0.000000 2.799906 8.715879 5.039618 2.211627 9.759314 2.876379 7.320118 4.350815 6.455617 3.527674 11.069940 1.105446 10.167577 4.777121 11.127341 2.552435 9.498820 3.065980 2.414184 7.121262 7.274127 4.627558 5.000952 7.045818 6.630781 3.132101 9.098535 3.840068 3.727829 11.397391 11.889309 5.103854 1.790610 1.787656 0.000000 9.584321 2.867198 5.888425 10.735750 2.202850 8.292393 3.636881 7.201180 4.899117 11.919016 2.798499 11.323105 1.107880 11.789142 4.287654 10.490224 3.101812 8.162698 8.390116 4.175376 3.369012 7.599467 7.314743 4.824846 5.499220 9.923972 2.717309 12.214805 12.812111 2.644416 2.958631 5.671432 11.770732 12.185132 10.640674 0.000000 10.297144 3.497320 6.521117 11.416678 2.208925 8.923826 4.141104 7.939501 5.628950 12.706318 2.828395 11.784207 1.106449 12.771464 4.202064 11.232908 2.507317 8.867007 8.799872 4.215293 3.988112 8.238997 8.276538 5.874705 6.077307 10.571125 3.830055 12.951530 13.561515 3.271447 2.495287 6.376533 12.172851 12.645042 10.989211 1.789508 0.000000 8.729845 2.803092 5.012003 9.779406 2.212893 7.329839 2.877985 6.455234 4.344808 11.092899 3.527669 10.174327 1.105582 11.160600 4.778117 9.531210 2.551372 7.178093 7.244468 3.087486 2.387854 6.903701 6.798340 4.636015 5.016950 9.096757 3.149110 11.411223 11.913953 3.841042 3.725417 4.722092 10.639957 10.998429 9.386284 1.791349 1.786704 0.000000 3.520659 10.046230 6.613106 2.889132 11.409885 4.569015 8.960594 5.399337 7.681059 2.195273 12.478938 4.238711 11.743160 1.106729 12.644196 2.598927 11.622486 4.332476 5.418741 9.371503 8.824650 5.888186 4.930707 7.521300 8.011893 4.132374 9.908488 3.108360 2.519350 12.358829 13.459638 6.518962 4.815225 4.338031 4.977407 11.755985 12.784509 11.118985 0.000000 2.668848 8.955645 5.687825 2.789457 10.381450 3.853614 7.988646 4.312165 6.571684 2.180945 11.326931 4.278409 10.908228 1.103771 11.339869 2.988840 10.597182 3.987042 4.798679 8.415694 8.049377 4.579591 3.752699 6.376463 6.730907 3.007615 8.817694 2.569222 3.098257 11.205840 12.357323 5.834307 4.581705 4.777193 4.965550 10.936119 11.969381 10.408200 1.785833 0.000000 4.004108 10.741307 7.403355 3.543827 12.163752 5.350575 9.753382 6.013112 8.339647 2.202218 13.109153 4.753729 12.688795 1.105707 13.079238 3.785691 12.349143 5.454366 6.153561 10.131313 9.802878 6.197288 5.535522 8.169947 8.452011 4.194433 10.612636 2.504301 2.567593 12.991845 14.142966 7.533965 4.943466 4.919270 5.684509 12.722064 13.744119 12.162241 1.787955 1.797087 0.000000 10.024063 3.522583 6.659374 11.387236 2.889165 8.946463 4.573032 7.684760 5.418681 12.454945 2.195231 11.704508 4.238074 12.633658 1.106644 11.613953 2.599821 9.404170 8.767622 4.356955 5.410207 7.379489 8.102784 5.787459 5.017186 9.869108 4.125477 12.323891 13.434175 3.108568 2.519023 7.167270 11.707064 12.746670 11.075985 4.815852 4.335200 4.976981 13.012275 11.723705 13.439854 0.000000 8.941887 2.673038 5.722737 10.368791 2.791290 7.981169 3.858055 6.576453 4.328660 11.313465 2.181784 10.881748 4.280251 11.338176 1.103753 10.597349 2.990461 8.454525 7.999256 4.002644 4.798174 6.260489 6.813255 4.455671 3.875041 8.789872 2.998900 11.182270 12.343211 2.570410 3.098540 6.291793 10.900644 11.944604 10.376839 4.584208 4.776416 4.969769 11.731742 10.368228 12.089351 1.785306 0.000000 10.728743 4.005979 7.430215 12.152591 3.544091 9.746290 5.352469 8.343085 6.024595 13.097790 2.202314 12.661748 4.752911 13.081808 1.105736 12.352118 3.786580 10.172097 9.751777 5.474670 6.144143 8.055109 8.539151 6.067846 5.657577 10.585152 4.184956 12.969104 14.130878 2.504862 2.566951 7.912843 12.684678 13.718989 12.129772 4.944195 4.914927 5.684984 13.453460 12.093785 13.819498 1.787948 1.796880 0.000000 1.6066803 0.1141259 0.1123856 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= 195 195 195 195 195 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11026 NPrTT= 53703 LenC2= 8725 LenP2D= 26958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.98D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -637.579575540700 -637.713545887601 -0.133970346900 -637.996493323971 -0.282947436370 -637.997724433703 -0.001231109732 -638.002147324456 -0.004422890753 -638.002172004650 -0.000024680194 -638.002178498317 -0.000006493668 -638.002400620110 -0.000222121793 -638.002401041046 -0.000000420935 -638.002401056088 -0.000000015042 -638.002401141889 -0.000000085801 -638.002401143398 -0.000000001509 -638.002401143512 -0.000000000115 -638.002401143534 -0.000000000021 -638.002401144 14 6.347743906296e+02 -3.463549686525e+03 1.199936457894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06744499e-02 -3.36865111e-01 3.33536024e-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 37 38 39 40 41 42 43 44 7 7 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 1 1 1 1 1 1 -0.000637063 -0.012139389 0.015878851 0.002165203 0.010589236 0.016348980 -0.000756306 0.005451960 -0.020445275 0.003352114 0.003931131 -0.005770696 -0.003690847 -0.003183485 -0.005416146 0.002928779 0.001372109 -0.013885555 -0.002097800 0.006747853 -0.014519747 -0.002923600 0.001211044 0.014517723 0.002326986 0.008222050 0.015492756 0.001622860 -0.003037767 0.004307588 -0.001094488 0.003223616 0.004129817 -0.001633705 -0.002456976 0.005822106 0.001500203 0.003025179 0.005546890 -0.002333748 -0.001923557 -0.006877924 0.002761148 0.001543781 -0.006738811 -0.000470673 0.005818883 -0.004809649 -0.000665883 -0.006418112 -0.004781241 0.000743384 0.000432798 -0.002848032 -0.002849109 0.000370631 -0.000388852 -0.000442111 -0.003329198 -0.005089345 0.002110239 -0.003734792 0.002031449 -0.000332104 -0.001172353 0.002795371 0.001808572 -0.001926566 -0.000095027 -0.000617647 -0.004648013 -0.002311740 -0.000105797 -0.003897963 0.004720260 0.000882407 0.005423348 -0.003502767 -0.002346479 -0.005344248 -0.004230768 -0.002489038 0.002272889 0.000110409 0.000480018 -0.000059293 0.001229571 0.002104991 -0.002786470 0.000200480 -0.000387893 0.000193769 0.001220142 0.000706772 -0.004066892 0.004073728 0.000185365 0.006545374 -0.005898278 0.006641980 -0.001637302 0.003525795 -0.005427737 0.000066318 0.004672512 -0.001137093 -0.006927355 -0.005673838 -0.006298405 0.002706629 0.003390351 0.005726886 -0.000956675 0.004944177 0.002066718 -0.005321010 0.005019225 -0.003380339 0.001031097 -0.000540845 0.005996765 -0.000255265 -0.005122811 -0.001206996 0.005588335 0.004733114 0.003096558 -0.001620287 -0.000546938 -0.005883089 0.001074939 -0.005217011 0.020445275 0.005282590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.008791537571 -638.008808653955 -0.000017116384 -638.008808601300 0.000000052655 -638.008808711844 -0.000000110543 -638.008808713323 -0.000000001480 -638.008808713823 -0.000000000499 -638.008808713829 -0.000000000006 -638.008808714 7 6.345204398351e+02 -3.453301301067e+03 1.194914377044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.972859 -13.970195 -13.969901 -9.919833 -9.919827 -9.911075 -9.910649 -9.909988 -9.909431 -9.884548 -9.884428 -9.877269 -9.876494 -9.868017 -9.867763 -0.824371 -0.814955 -0.802835 -0.705425 -0.697205 -0.657323 -0.642568 -0.635339 -0.604787 -0.559260 -0.553021 -0.538037 -0.531191 -0.512489 -0.511573 -0.433451 -0.428749 -0.418605 -0.411344 -0.400802 -0.389610 -0.379659 -0.374959 -0.369391 -0.367258 -0.357476 -0.355112 -0.354998 -0.347692 -0.329913 -0.328503 -0.319634 -0.313292 -0.307411 -0.302273 -0.296038 -0.292230 -0.285992 -0.284490 -0.280642 -0.278472 -0.272970 -0.268379 -0.165229 -0.160460 -0.155602 0.062303 0.073425 0.079483 0.091651 0.096608 0.102879 0.103397 0.109279 0.111897 0.125637 0.130157 0.133452 0.135519 0.139734 0.140949 0.144013 0.155492 0.161142 0.164767 0.167827 0.169880 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57.384907 57.377797 57.377662 80.073294 80.073444 80.072815 6.345204398351D+02 PT1728.500S 2018-04-10T00:28:55.000+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 40 41 42 43 44 N N 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 H H H H H H -0.294468 -0.295023 -0.280374 -0.024847 -0.029387 -0.384940 -0.390468 -0.382961 -0.381887 -0.383670 -0.383992 -0.733229 -0.733846 -0.702437 -0.701764 0.191988 0.197408 0.192591 0.210078 0.228936 0.177832 0.197964 0.208303 0.178503 0.227546 0.231084 0.230713 0.190061 0.191187 0.189179 0.191464 0.232278 0.208520 0.218740 0.229603 0.207206 0.219321 0.230828 0.204551 0.245800 0.210481 0.205785 0.245315 0.210027 0.00000 -9.91107 -9.91065 -9.90999 -9.90943 -9.88455 -9.88443 -9.87727 -9.87649 -9.86802 -9.86776 -0.82437 -0.81496 -0.80283 -0.70542 -0.69720 -0.65732 -0.64257 -0.63534 -0.60479 -0.55926 -0.55302 -0.53804 -0.53119 -0.51249 -0.51157 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97286 -13.97020 -13.96990 -9.91983 -9.91983 -9.91107 -9.91065 -9.90999 -9.90943 -9.88455 -9.88443 -9.87727 -9.87649 -9.86802 -9.86776 -0.82437 -0.81496 -0.80283 -0.70542 -0.69720 -0.65732 -0.64257 -0.63534 -0.60479 -0.55926 -0.55302 -0.53804 -0.53119 -0.51249 -0.51157 -0.43345 -0.42875 -0.41861 -0.41134 -0.40080 -0.38961 -0.37966 -0.37496 -0.36939 -0.36726 -0.35748 -0.35511 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0.20662 -0.03996 0.19813 -0.10681 0.36072 0.29895 0.13184 0.37760 0.19590 0.01066 -0.26505 0.23088 -0.41185 -0.32465 -0.13091 0.29489 0.13853 0.46208 -0.22654 0.33856 0.09733 -0.44910 0.49573 0.26045 -0.31255 0.15162 0.23460 -0.35654 -0.20498 -0.01996 -0.82625 0.95828 0.42027 -0.15653 -0.23054 -0.43713 -0.01364 -0.29698 -0.01531 -0.01975 -0.09712 -0.16471 0.05210 -0.54354 -0.81349 -0.56833 0.37542 -0.39779 -0.48026 -0.04622 -0.15029 -0.19223 0.25287 0.13337 0.09257 0.54536 -0.00179 -0.16808 0.20098 -0.07030 -0.19670 0.14763 0.19141 -0.56029 -0.98928 1.15981 -1.16350 -0.92054 0.19062 0.02141 0.15797 -0.29910 -0.28914 -0.34262 -0.63666 -1.02755 -0.16806 -0.17378 0.10232 0.00799 0.17862 0.20725 0.07185 0.16341 -0.10204 0.04762 -0.05520 -0.06705 0.04832 -0.02898 -0.02971 -0.03169 -0.00308 0.01991 0.01527 -0.02674 0.07253 -0.06822 -0.00010 0.00850 0.00728 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15934 0.83103 0.83033 0.76378 0.89493 1.10266 1.05004 0.08690 0.28952 0.29498 1.15934 0.83104 0.82973 0.76488 0.89680 1.11076 1.04181 0.08974 0.29836 0.28119 1.15935 0.83102 0.83295 0.76052 0.89592 1.13512 1.01312 0.08790 0.32032 0.25081 1.17441 0.81417 0.73399 0.53366 0.80500 0.90350 0.86091 0.00588 0.14927 0.04549 1.17441 0.81417 0.73397 0.53261 0.80469 0.90323 0.86201 0.00568 0.14652 0.04573 1.17433 0.81423 0.73130 0.62281 0.81735 0.93646 0.87395 0.04044 0.22765 0.13978 1.17434 0.81422 0.73207 0.61870 0.81568 0.93923 0.87199 0.04496 0.23260 0.13072 1.17435 0.81422 0.73220 0.61853 0.81283 0.93783 0.87324 0.03428 0.24060 0.13116 1.17435 0.81421 0.73276 0.61595 0.81050 0.94118 0.87159 0.03590 0.24767 0.12421 1.17432 0.81420 0.72603 0.61709 0.88505 0.88364 0.87939 0.15463 0.12313 0.11936 1.17432 0.81420 0.72602 0.61770 0.88524 0.88311 0.87977 0.15587 0.12068 0.12094 1.17427 0.81431 0.72552 0.68987 0.91447 0.88854 0.89819 0.23516 0.17809 0.19496 1.17427 0.81431 0.72551 0.68935 0.91373 0.88809 0.89909 0.23585 0.17762 0.19640 1.17425 0.81437 0.72508 0.68072 0.93003 0.87470 0.89784 0.23161 0.16077 0.19910 1.17425 0.81437 0.72504 0.68094 0.92985 0.87413 0.89873 0.23068 0.15928 0.20065 0.51757 0.29116 0.51736 0.28804 0.51582 0.29395 0.51285 0.28263 0.51463 0.25842 0.51381 0.32407 0.51585 0.28832 0.51152 0.28722 0.51255 0.32282 0.51488 0.25728 0.50633 0.26034 0.50619 0.26145 0.51321 0.30214 0.51396 0.29377 0.51326 0.30299 0.51397 0.29364 0.50740 0.25741 0.50974 0.28868 0.50995 0.27708 0.51182 0.26195 0.50977 0.28962 0.50992 0.27560 0.51193 0.26429 0.51117 0.28839 0.50738 0.24994 0.51160 0.28192 0.51109 0.28716 0.50746 0.25025 0.51160 0.28228 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 40 41 42 43 44 N N 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 H H H H H H -0.303517 -0.303644 -0.287032 -0.026288 -0.023027 -0.378306 -0.374515 -0.369243 -0.368322 -0.376842 -0.377849 -0.713402 -0.714221 -0.688465 -0.687927 0.191277 0.194599 0.190225 0.204518 0.226953 0.162124 0.195836 0.201260 0.164626 0.227837 0.233330 0.232358 0.184653 0.192267 0.183755 0.192396 0.235185 0.201575 0.212971 0.226232 0.200611 0.214476 0.223784 0.200439 0.242680 0.206476 0.201752 0.242283 0.206120 0.00000 1.33111871e-02 -3.30444798e-01 2.72462359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0338 -0.8399 0.6925 1.0891 -94.6404 -96.1781 -99.2205 6.1328 0.3038 -1.7910 2.0393 0.5015 -2.5408 6.1328 0.3038 -1.7910 -2.6396 3.0958 -3.0847 0.6084 3.2128 22.2495 -0.1427 -0.4069 -2.9110 -18.4758 -12062.8504 -498.4910 -712.8659 35.0982 -8.3153 -30.2844 1.5305 -10.9637 0.9038 -2126.3527 -2164.2394 -203.6073 2.0272 -3.3129 -10.4103 0 -638.0088087 8.446E-9 8.252E-6 1.5161828,0.372877,-1.8890598,4.5595584,0.2258535,-1.3315401 C01 [X(C12H29N3)] 0.0133112 -0.3304448 0.2724624 @ -0.000012881 -0.000021968 0.000021285 0.000003345 0.000028330 0.000018680 -0.000000978 0.000013736 0.000007952 -0.000013752 0.000013310 0.000001820 0.000005569 -0.000003560 -0.000002493 0.000007212 0.000015262 0.000002247 0.000004777 -0.000010687 0.000018344 0.000014430 0.000005111 -0.000027820 -0.000010457 0.000003633 -0.000021546 0.000007772 -0.000019722 -0.000009837 -0.000011262 0.000007136 -0.000004743 -0.000001467 0.000002661 0.000005603 0.000008909 0.000007453 0.000012274 -0.000010009 -0.000003803 -0.000011241 0.000012901 -0.000002057 -0.000013961 -0.000000008 -0.000001474 0.000000936 0.000006022 0.000002441 -0.000003928 0.000004898 -0.000001425 -0.000003225 0.000003905 -0.000000240 -0.000003015 -0.000009686 0.000002097 -0.000008355 -0.000006139 0.000006722 -0.000003043 -0.000006168 -0.000006677 0.000001303 0.000002803 -0.000003575 0.000008277 -0.000000277 -0.000000459 0.000005625 0.000004745 -0.000001269 -0.000002422 0.000000532 0.000004717 -0.000004837 -0.000003016 -0.000010995 -0.000001435 -0.000004116 0.000003410 -0.000000616 -0.000002848 -0.000001475 0.000002028 0.000003284 -0.000004831 0.000002720 0.000003278 0.000001354 0.000002272 -0.000000844 -0.000014456 0.000012572 0.000001573 0.000003338 -0.000006488 0.000003131 -0.000001464 -0.000004621 -0.000005222 0.000002093 -0.000006164 -0.000001895 -0.000002296 -0.000000748 -0.000003345 0.000010240 0.000000007 0.000004833 0.000001780 0.000002953 0.000001377 -0.000008028 0.000006912 0.000001611 -0.000004888 0.000007508 0.000007267 -0.000008109 0.000003415 -0.000005046 0.000003194 -0.000000980 0.000000394 -0.000005403 -0.000000272 -0.000005150 0.000000839 -0.000002945 186.14849999999996 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292506 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1568.inp" -scrdir="/scratch/" chk=000292506-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 000292506 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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| 0.000150 0.000035 0.063826 0.026093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.8576387752 208 476 208 61 61 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 44 44 44 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 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437609 0.000000 3.784238 3.777463 0.000000 1.485804 8.748631 5.003935 0.000000 8.744858 1.485339 5.003277 10.005237 0.000000 1.477601 6.251103 2.487202 2.528702 7.480889 0.000000 6.251211 1.475232 2.482870 7.484110 2.527514 4.961386 0.000000 2.478275 4.964364 1.478661 3.848599 6.300078 1.541718 3.837017 0.000000 4.966402 2.475573 1.477318 6.302748 3.848593 3.839133 1.540696 2.490335 0.000000 2.475471 9.860170 6.223069 1.550242 11.191852 3.842731 8.694238 4.903453 7.387871 0.000000 9.855103 2.475090 6.225768 11.190473 1.549996 8.690599 3.841267 7.386127 4.904315 12.281253 0.000000 2.549334 9.310718 5.572541 1.554439 10.448341 3.178230 7.967359 4.627483 6.943195 2.558005 11.698084 0.000000 9.318542 2.548852 5.547289 10.462317 1.554768 7.972079 3.175914 6.939395 4.618686 11.714714 2.557061 10.912931 0.000000 3.042321 9.855749 6.421749 2.583031 11.251476 4.321851 8.804924 5.075251 7.437131 1.542166 12.262628 3.941267 11.727628 0.000000 9.841677 3.044283 6.451242 11.238710 2.583432 8.796389 4.324223 7.439828 5.088078 12.249540 1.542274 11.699588 3.941017 12.295321 0.000000 2.089455 8.750606 5.023304 1.110696 9.977846 2.689764 7.454733 4.035562 6.369034 2.167048 11.221365 2.175130 10.275578 2.738470 11.419593 0.000000 8.736133 2.089227 5.046130 9.965047 1.110380 7.443632 2.691203 6.367034 4.044977 11.208941 2.167429 10.248412 2.175123 11.418621 2.739434 10.001738 0.000000 2.097971 6.450868 2.757075 2.685288 7.632757 1.110010 5.118115 2.176473 4.157113 4.047197 8.917525 3.424800 7.912062 4.362245 9.205510 2.369624 7.670954 0.000000 2.192242 6.323606 2.666715 2.955607 7.420904 1.115453 4.960300 2.166028 4.052057 4.385840 8.690247 3.033018 7.930134 5.145060 8.754766 3.217891 7.221976 1.786474 0.000000 6.403628 2.106670 2.762083 7.587117 2.708927 5.073929 1.105806 4.123285 2.166508 8.871556 4.069412 7.858403 3.447983 9.166252 4.383319 7.634863 2.399246 5.328346 4.828689 0.000000 6.365700 2.184538 2.653263 7.467026 2.935704 4.998388 1.121619 4.078164 2.176358 8.738125 4.367592 7.966739 3.004087 8.806980 5.136198 7.275069 3.200832 4.910018 5.031885 1.784946 0.000000 2.731469 5.081452 2.101289 4.185470 6.416129 2.175954 4.105112 1.109594 2.703743 5.088328 7.370871 4.832398 7.273145 5.368543 7.193687 4.629150 6.395789 3.091564 2.525051 4.254393 4.606489 0.000000 2.675007 5.210052 2.183504 4.015274 6.629470 2.170825 4.262065 1.117090 2.830195 4.824776 7.610598 5.097669 7.219580 4.652753 7.713767 4.095765 6.868290 2.513850 3.085264 4.782770 4.437365 1.786404 0.000000 5.214421 2.656192 2.175800 6.563369 4.120119 4.251554 2.181954 2.816668 1.122493 7.504545 4.985355 7.416228 4.799069 7.321176 5.251244 6.559894 4.579944 4.457498 4.712779 3.087347 2.601700 3.123281 2.697588 0.000000 5.081214 2.749370 2.111308 6.495603 4.076747 4.123565 2.165830 2.721406 1.105692 7.491294 4.921564 7.064224 5.140228 7.619666 4.762343 6.743010 4.131129 4.690305 4.246153 2.447931 3.082365 2.462030 3.147648 1.785566 0.000000 1.031057 7.569647 4.091836 2.090000 8.882395 2.090945 6.461777 2.734165 5.122165 2.711438 9.906751 2.804017 9.609521 3.415596 9.732221 2.967846 8.813319 2.978583 2.522859 6.534837 6.742837 2.551884 3.026071 5.427636 5.011231 0.000000 7.582184 1.030908 4.062997 8.901680 2.092200 6.472896 2.091947 5.120653 2.719826 9.927162 2.706312 9.617509 2.813331 9.761729 3.407180 8.844829 2.968997 6.595730 6.712330 2.985628 2.527117 5.319488 5.144182 2.454669 3.117568 7.767548 0.000000 2.690891 9.967312 6.430988 2.175047 11.310351 4.141106 8.860897 5.044336 7.499802 1.111133 12.325802 2.851444 11.968523 2.185258 12.154580 3.078397 11.279803 4.606342 4.585508 8.980939 9.040754 4.983339 5.031076 7.658259 7.438534 2.484976 10.076029 0.000000 3.424586 10.826696 7.126964 2.174936 12.124653 4.679410 9.609117 5.877895 8.361471 1.108234 13.262941 2.679315 12.589593 2.186243 13.260222 2.562290 12.110294 4.763016 5.093551 9.743236 9.593023 6.100184 5.849882 8.514214 8.497934 3.682832 10.915953 1.775296 0.000000 9.970178 2.689724 6.415147 11.318589 2.174791 8.862607 4.137255 7.496588 5.037011 12.336573 1.111216 11.961902 2.850436 12.178477 2.185646 11.301562 3.078511 9.032437 8.998151 4.623104 4.566958 7.542870 7.558110 4.867189 5.143257 10.065343 2.478321 12.416036 13.339817 0.000000 10.821016 3.423885 7.129462 12.122730 2.174518 9.604782 4.677920 8.359295 5.878628 13.262565 1.108195 12.571308 2.677367 13.273985 2.185898 12.123034 2.562880 9.789045 9.544283 4.789070 5.070837 8.373515 8.623100 6.006340 5.937047 10.893631 3.679684 13.327958 14.222698 1.775306 0.000000 4.061549 4.028371 1.030781 5.090099 5.149265 2.687407 2.678134 2.085900 2.083269 6.374002 6.473241 5.690326 5.400230 6.501559 6.921597 4.884158 5.272239 2.522575 2.926872 3.066748 2.397189 2.976158 2.544869 2.535001 2.980974 4.586023 4.219776 6.748518 7.204928 6.605454 7.307914 0.000000 2.869203 9.570181 5.935349 2.202269 10.713565 3.643306 8.284063 4.917871 7.208522 2.797892 11.892963 1.107781 11.314746 4.286689 11.751321 3.101575 10.454796 4.159250 3.399934 8.105057 8.423214 4.870834 5.441889 7.726898 7.159389 2.708995 9.924142 2.644126 2.958289 12.199044 12.783609 6.226259 0.000000 3.498082 10.291335 6.536552 2.209293 11.404837 4.141370 8.920015 5.633641 7.941790 2.831904 12.692201 1.106528 11.787115 4.205091 12.745127 2.506493 11.206867 4.186300 4.015723 8.814169 8.837014 5.909316 6.036593 8.388724 8.121479 3.823508 10.582735 3.275329 2.500404 12.948292 13.545721 6.548827 1.789507 0.000000 2.799907 8.715880 5.039618 2.211628 9.759314 2.876380 7.320118 4.350815 6.455618 3.527675 11.069941 1.105446 10.167577 4.777121 11.127341 2.552435 9.498820 3.065981 2.414185 7.121263 7.274127 4.627558 5.000953 7.045818 6.630782 3.132101 9.098536 3.840068 3.727829 11.397392 11.889309 5.103855 1.790610 1.787655 0.000000 9.584321 2.867198 5.888425 10.735750 2.202849 8.292393 3.636881 7.201180 4.899117 11.919016 2.798499 11.323106 1.107880 11.789142 4.287654 10.490225 3.101812 8.162698 8.390116 4.175376 3.369012 7.599467 7.314743 4.824846 5.499221 9.923972 2.717309 12.214805 12.812111 2.644417 2.958632 5.671431 11.770732 12.185132 10.640674 0.000000 10.297144 3.497320 6.521117 11.416679 2.208925 8.923826 4.141105 7.939502 5.628951 12.706319 2.828396 11.784207 1.106450 12.771464 4.202064 11.232909 2.507317 8.867007 8.799872 4.215293 3.988113 8.238998 8.276539 5.874706 6.077307 10.571125 3.830056 12.951530 13.561515 3.271448 2.495287 6.376533 12.172851 12.645043 10.989212 1.789509 0.000000 8.729844 2.803092 5.012004 9.779407 2.212893 7.329839 2.877985 6.455234 4.344808 11.092899 3.527669 10.174327 1.105582 11.160600 4.778118 9.531210 2.551372 7.178093 7.244468 3.087486 2.387854 6.903701 6.798340 4.636015 5.016950 9.096756 3.149110 11.411223 11.913953 3.841043 3.725417 4.722092 10.639957 10.998430 9.386284 1.791349 1.786704 0.000000 3.520659 10.046230 6.613106 2.889132 11.409885 4.569015 8.960594 5.399337 7.681060 2.195273 12.478939 4.238710 11.743160 1.106730 12.644196 2.598927 11.622486 4.332477 5.418742 9.371503 8.824650 5.888187 4.930707 7.521300 8.011894 4.132374 9.908488 3.108360 2.519349 12.358829 13.459638 6.518963 4.815225 4.338031 4.977407 11.755985 12.784510 11.118985 0.000000 2.668848 8.955645 5.687825 2.789457 10.381449 3.853614 7.988645 4.312164 6.571684 2.180946 11.326931 4.278409 10.908227 1.103772 11.339869 2.988840 10.597181 3.987043 4.798679 8.415694 8.049376 4.579590 3.752698 6.376463 6.730907 3.007616 8.817694 2.569223 3.098258 11.205840 12.357322 5.834307 4.581705 4.777194 4.965550 10.936118 11.969381 10.408199 1.785834 0.000000 4.004108 10.741307 7.403354 3.543827 12.163751 5.350575 9.753381 6.013111 8.339647 2.202218 13.109153 4.753728 12.688795 1.105707 13.079237 3.785691 12.349142 5.454366 6.153561 10.131313 9.802878 6.197288 5.535521 8.169947 8.452011 4.194433 10.612636 2.504302 2.567593 12.991844 14.142965 7.533965 4.943466 4.919271 5.684509 12.722064 13.744119 12.162241 1.787954 1.797087 0.000000 10.024063 3.522583 6.659374 11.387236 2.889165 8.946463 4.573032 7.684760 5.418681 12.454945 2.195232 11.704507 4.238074 12.633658 1.106644 11.613953 2.599821 9.404169 8.767621 4.356954 5.410207 7.379489 8.102784 5.787459 5.017185 9.869107 4.125477 12.323891 13.434175 3.108568 2.519023 7.167270 11.707064 12.746670 11.075985 4.815852 4.335200 4.976981 13.012275 11.723704 13.439854 0.000000 8.941886 2.673038 5.722738 10.368791 2.791291 7.981169 3.858055 6.576454 4.328659 11.313464 2.181784 10.881748 4.280252 11.338176 1.103752 10.597349 2.990461 8.454525 7.999256 4.002643 4.798174 6.260489 6.813255 4.455671 3.875040 8.789871 2.998900 11.182270 12.343211 2.570410 3.098540 6.291793 10.900644 11.944604 10.376840 4.584209 4.776416 4.969769 11.731742 10.368227 12.089350 1.785306 0.000000 10.728742 4.005979 7.430215 12.152591 3.544091 9.746290 5.352469 8.343086 6.024595 13.097790 2.202314 12.661748 4.752911 13.081807 1.105735 12.352118 3.786580 10.172097 9.751777 5.474669 6.144143 8.055109 8.539151 6.067846 5.657576 10.585151 4.184955 12.969104 14.130878 2.504862 2.566951 7.912843 12.684678 13.718989 12.129772 4.944195 4.914927 5.684984 13.453461 12.093785 13.819498 1.787948 1.796880 0.000000 C12H29N3 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 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:44NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3s6;s3s7;s4;s5;s4;s5;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6066801 0.1141259 0.1123856 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= 11026 NPrTT= 53703 LenC2= 8725 LenP2D= 26958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.98D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -637.597146398291 -637.725381259517 -0.128234861225 -638.002615024565 -0.277233765049 -638.004118078482 -0.001503053917 -638.008352276948 -0.004234198466 -638.008373691026 -0.000021414078 -638.008380440560 -0.000006749534 -638.008808768810 -0.000428328251 -638.008809079760 -0.000000310949 -638.008809112335 -0.000000032576 -638.008809174675 -0.000000062340 -638.008809175944 -0.000000001268 -638.008809176003 -0.000000000060 -638.008809176007 -0.000000000004 -638.008809176 14 6.345204453361e+02 -3.453301256720e+03 1.194914363433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953558. IVT= 151282 IEndB= 151282 NGot= 939524096 MDV= 703135099 LenX= 703135099 LenY= 703091394 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= 21736 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240815008. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.36D+02 2.27D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 9.67D+00 5.04D-01. 132 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.86D-02 1.03D-02. 132 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 2.54D-06 1.35D-04. 43 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 7.61D-11 7.67D-07. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.04D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 574 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.985 -0.364 141.469 0.164 -0.647 132.871 245.357 -0.957 226.468 0.814 -2.173 217.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159S 2018-04-10T00:38:05.000+02:00 -13.97286 -13.97019 -13.96990 -9.91983 -9.91983 -9.91108 -9.91065 -9.90999 -9.90943 -9.88455 -9.88442 -9.87727 -9.87649 -9.86802 -9.86776 -0.82437 -0.81495 -0.80283 -0.70542 -0.69720 -0.65732 -0.64257 -0.63534 -0.60479 -0.55926 -0.55302 -0.53804 -0.53119 -0.51249 -0.51157 -0.43345 -0.42875 -0.41860 -0.41134 -0.40080 -0.38961 -0.37966 -0.37496 -0.36939 -0.36726 -0.35748 -0.35511 -0.35500 -0.34769 -0.32991 -0.32850 -0.31963 -0.31329 -0.30741 -0.30227 -0.29604 -0.29223 -0.28599 -0.28449 -0.28064 -0.27847 -0.27297 -0.26838 -0.16523 -0.16046 -0.15560 0.06230 0.07342 0.07948 0.09165 0.09661 0.10288 0.10340 0.10928 0.11190 0.12564 0.13016 0.13345 0.13552 0.13973 0.14095 0.14401 0.15549 0.16114 0.16476 0.16783 0.16988 0.17129 0.17666 0.17724 0.18031 0.18803 0.18857 0.18990 0.19263 0.19852 0.20109 0.20686 0.20929 0.21015 0.22073 0.22248 0.22475 0.22680 0.23024 0.23524 0.24726 0.25080 0.25774 0.26120 0.27618 0.27976 0.29782 0.29869 0.30023 0.31169 0.31357 0.32052 0.32480 0.32672 0.34011 0.34284 0.35719 0.35784 0.36497 0.36885 0.37260 0.38298 0.40113 0.40388 0.41133 0.42854 0.43107 0.44901 0.45350 0.47018 0.47781 0.49267 0.50488 0.50714 0.51930 0.53798 0.54374 0.56781 0.57144 0.64144 0.68134 0.69986 0.74478 0.76131 0.77665 0.79787 0.81335 0.82959 0.87975 0.88034 0.89557 0.90037 0.93113 0.94410 0.95141 0.96919 0.97990 0.98722 0.99641 0.99777 1.00368 1.02559 1.03573 1.04619 1.05009 1.05971 1.06665 1.07142 1.08273 1.08569 1.09096 1.09607 1.11150 1.13518 1.14264 1.14994 1.15827 1.16226 1.16529 1.17924 1.19745 1.23369 1.23716 1.26610 1.28740 1.29981 1.33973 1.37716 1.37775 1.49157 1.54877 1.61292 22.48753 22.50327 22.54595 22.57655 22.61008 22.61267 22.63794 22.65492 22.65634 22.66168 22.67504 22.67572 31.51801 31.52271 31.52516 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 40 41 42 43 44 N N 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 H H H H H H -0.303601 -0.303569 -0.287036 -0.026130 -0.023150 -0.378241 -0.374535 -0.369243 -0.368323 -0.376781 -0.377891 -0.713449 -0.714228 -0.688549 -0.687860 0.191239 0.194624 0.190206 0.204508 0.226961 0.162127 0.195831 0.201257 0.164631 0.227833 0.233333 0.232357 0.184624 0.192244 0.183775 0.192411 0.235183 0.201579 0.212976 0.226238 0.200620 0.214478 0.223790 0.200455 0.242693 0.206490 0.201738 0.242273 0.206109 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 N N N C C C C C C C C C C C C -0.070268 -0.071212 -0.051853 0.165109 0.171474 0.016473 0.014553 0.027846 0.024141 0.000087 -0.001704 -0.072656 -0.075340 -0.038910 -0.037740 0.00000 -1.14066161e-02 2.84696816e-01 -3.19991025e-01 1.97984877e+02 -3.63753154e-01 1.41469496e+02 1.63927319e-01 -6.47054759e-01 1.32870701e+02 -8.8153 -0.0010 -0.0005 -0.0002 5.1455 9.7785 21.2339 29.1081 40.2411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5953 21.4674 39.9226 54.6901 69.1732 73.4256 106.6050 113.3843 115.1777 118.0174 140.8804 154.5182 170.6400 194.9141 202.6813 212.6364 213.8232 240.4617 251.1895 284.6729 295.5256 363.4893 375.4794 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