Gaussian 09 GINC-KIMIK2065 CBGUSER 000264757 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.21019999999976 0 1 AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28310.inp" -scrdir="/scratch/" chk=000264757.chk nprocshared=4 mem=3GB #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 000264757 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 16 41 17 42 9 11 12 13 14 15 10 15 9 22 13 22 20 43 44 10 13 16 25 26 17 27 28 18 19 29 30 31 32 33 20 34 23 35 21 23 24 36 37 38 39 40 1.4407 0.9834 1.4343 0.9972 1.3809 1.4828 1.4935 1.4056 1.4385 1.4384 1.4066 1.3336 1.3872 1.3666 1.3718 1.359 1.4157 1.0101 1.0104 1.4335 1.4437 1.5353 1.1173 1.1222 1.5329 1.1209 1.1162 1.4053 1.398 1.0821 1.1065 1.1044 1.107 1.1075 1.4064 1.0859 1.3998 1.0923 1.4251 1.395 1.4938 1.104 1.0919 1.1006 1.0991 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 9 9 11 13 13 14 10 9 13 20 20 43 3 3 6 5 5 9 3 3 3 16 16 25 3 3 3 17 17 27 4 4 7 4 4 18 4 4 5 1 1 1 11 11 30 2 2 2 12 12 32 14 14 20 14 14 23 8 8 18 20 20 23 6 6 7 19 19 21 21 21 21 38 38 39 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 41 42 11 12 12 14 15 15 15 22 22 43 44 44 6 10 10 9 13 13 16 25 26 25 26 26 17 27 28 27 28 28 7 10 10 18 19 19 5 29 29 11 30 31 30 31 31 12 32 33 32 33 33 20 34 34 23 35 35 18 21 21 23 24 24 7 36 36 21 37 37 38 39 40 39 40 40 110.0592 110.3001 121.0082 119.0404 116.0989 128.2532 105.7213 126.0252 106.4655 119.8033 113.3712 116.4102 116.0556 111.8197 117.3063 125.1943 117.4081 133.053 109.4682 117.477 113.0868 109.9371 108.0418 110.6199 109.5313 105.2967 112.522 109.4016 109.3261 108.9787 109.9925 106.4332 129.4387 106.0909 124.4589 118.4257 120.3649 121.2076 112.2534 121.5235 126.2156 110.7564 102.9795 109.0236 113.1887 111.5091 108.9986 112.6029 103.7363 107.3868 113.1495 110.2925 109.3366 119.2156 120.8282 119.9558 118.8731 121.113 120.007 118.8018 120.8359 120.2491 118.6396 121.0495 120.3105 127.4231 115.755 116.8213 121.8036 118.5668 119.6296 111.2904 112.1936 111.7992 106.4738 108.197 106.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 42 42 42 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 15 15 13 13 15 15 13 13 14 14 15 15 10 10 22 22 9 9 22 22 13 13 43 43 44 44 3 3 6 6 5 5 9 9 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 19 19 4 4 18 18 14 14 34 34 14 14 35 35 8 8 18 18 20 20 24 24 20 20 20 23 23 23 1 1 1 2 2 2 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 16 16 16 17 17 17 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 15 15 9 9 22 22 13 13 22 22 20 20 20 20 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 23 23 23 23 24 24 24 24 24 24 11 30 31 12 32 33 6 10 6 10 16 25 26 16 25 26 17 27 28 17 27 28 7 10 7 10 18 19 18 19 5 29 5 29 9 13 4 29 3 10 7 36 4 10 6 36 18 21 18 21 5 13 5 13 4 7 4 7 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 20 34 20 34 23 35 23 35 8 21 8 21 21 37 21 37 23 24 23 24 19 37 19 37 38 39 40 38 39 40 67.6872 -171.0149 -55.3662 33.0184 155.7119 -88.5836 -172.0997 11.4756 -15.0558 168.5196 85.4139 -38.77 -153.1823 -72.2706 163.5455 49.1332 149.0846 27.799 -88.3913 -52.7694 -174.055 69.7546 -0.8171 -179.6088 179.0162 0.2245 151.7958 -28.6878 -28.0059 151.5106 -0.2715 178.7938 179.5666 -1.3681 -179.5244 -0.0442 0.1947 -178.8178 -173.9476 2.7615 -1.3156 178.9546 -177.7064 0.8857 -0.5635 179.1637 -157.75 26.1093 -22.9393 160.9201 -6.5292 174.0232 177.0495 -2.3981 -0.1206 -178.9889 179.4513 0.583 92.4309 -22.6344 -145.9659 -143.7592 101.1755 -22.1561 -28.129 -143.1943 93.4741 75.0241 -42.2169 -165.0393 -163.4492 79.3098 -43.5126 -47.1239 -164.3649 72.8127 178.2261 -1.9908 -1.2861 178.497 -178.6657 2.2945 0.8371 -178.2027 -175.3422 0.8217 4.8728 -178.9633 0.0857 -179.9944 179.1364 -0.9438 176.1495 -3.6277 0.0646 -179.7127 -0.527 179.5539 179.2519 -0.6672 57.6703 176.8585 -63.4496 -122.1032 -2.915 116.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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= 17020 NPrTT= 87300 LenC2= 13571 LenP2D= 42361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00207 0.00266 0.00386 0.00522 0.00727 0.00917 0.01003 0.01268 0.01349 0.01505 0.01594 0.01643 0.01679 0.01714 0.01765 0.01801 0.01847 0.01880 0.01891 0.02004 0.02039 0.02099 0.02110 0.02127 0.02172 0.02277 0.03397 0.03813 0.04307 0.04865 0.04987 0.05055 0.05499 0.05640 0.05819 0.06140 0.06597 0.07093 0.07228 0.07612 0.09632 0.09749 0.10741 0.11177 0.12289 0.13639 0.13794 0.15196 0.15438 0.15782 0.15881 0.15955 0.15996 0.15998 0.16001 0.16009 0.16020 0.16069 0.16769 0.18084 0.22025 0.22471 0.23047 0.23333 0.23752 0.23901 0.24063 0.24636 0.24987 0.24993 0.25004 0.25158 0.25296 0.26249 0.27626 0.27902 0.28396 0.30453 0.31226 0.31589 0.31857 0.31896 0.32175 0.32751 0.32858 0.33073 0.33163 0.33285 0.33385 0.33599 0.33727 0.33817 0.34140 0.34538 0.34589 0.34723 0.35234 0.35741 0.36730 0.38274 0.39057 0.39439 0.39820 0.40029 0.41276 0.41960 0.43047 0.43628 0.44329 0.44612 0.45127 0.45718 0.45912 0.46038 0.46369 0.47115 0.49335 0.49726 0.50241 0.50435 0.52002 0.53110 0.55939 0.64914 0.87660 RFO step: Lambda=-5.79546014D-09. 1 2 0.00110572 0.00000053 0.00000032 0.00000004 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 R44 R45 R46 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 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 2.80938 1.86600 2.77121 1.89597 2.60740 2.80143 2.81230 2.66464 2.72145 2.65636 2.67231 2.53229 2.61532 2.56975 2.57973 2.57928 2.64140 1.91720 1.91883 2.72490 2.70089 2.89991 2.08297 2.08773 2.91290 2.08271 2.09223 2.67113 2.67067 2.05281 2.09328 2.09558 2.08880 2.10195 2.68340 2.07146 2.66717 2.06132 2.70932 2.66620 2.86586 2.06829 2.07214 2.09623 2.08332 2.09664 1.93431 1.90906 2.12437 2.08838 2.07019 2.23732 1.84851 2.19734 1.83003 2.09578 1.94510 2.11028 2.10887 2.06364 2.05382 2.18993 2.03944 2.32393 1.92022 2.03904 1.99552 1.89233 1.90204 1.87197 1.89876 1.90136 2.00651 1.85272 1.89652 1.90867 1.90238 1.89397 2.22811 1.84551 2.20953 2.07499 2.10259 2.10555 1.98045 2.12879 2.17291 1.90524 1.91758 1.91100 1.93196 1.88848 1.90926 2.00552 1.86481 1.91109 1.92744 1.86668 1.88554 2.10075 2.10087 2.08100 2.06502 2.09814 2.11963 2.09551 2.09716 2.09045 2.06111 2.09995 2.12206 2.23745 2.02036 2.02538 2.14324 2.07150 2.06845 1.95378 1.93571 1.95329 1.87200 1.87415 1.87058 3.01097 -1.15064 0.94657 0.39129 2.53584 -1.70941 3.13049 -0.01128 -0.03520 3.10622 1.95394 -0.13330 -2.20058 -1.16381 3.03214 0.96486 2.16363 0.05123 -1.98276 -1.00131 -3.11371 1.13549 0.00936 -3.12395 -3.13936 0.01052 2.65077 -0.50126 -0.48237 2.64879 -0.00767 3.08689 3.12702 -0.06161 -3.13817 0.00575 0.00122 -3.09195 -3.13449 0.00726 -0.00105 3.13770 -3.12568 0.00598 -0.00551 3.13894 -3.10860 0.02131 0.00218 3.13209 -0.00391 3.13523 3.13751 -0.00654 -0.01035 3.13942 3.13316 -0.00027 1.27312 -0.83971 -2.93162 -2.91143 1.25892 -0.83299 -0.85734 -2.97017 1.22111 1.18685 -0.92375 -2.97134 -3.01478 1.15780 -0.88979 -0.94679 -3.05739 1.17820 3.10730 -0.07048 -0.02383 3.08157 -3.11806 0.05366 0.01291 -3.09855 -3.13756 0.01567 0.03981 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0.00000 -0.00001 0.00000 0.00001 -0.00012 -0.00010 -0.00008 0.00034 0.00031 0.00032 -0.00062 -0.00073 0.00021 0.00010 0.00144 0.00141 0.00147 0.00062 0.00059 0.00064 -0.00143 -0.00133 -0.00144 -0.00063 -0.00052 -0.00063 -0.00004 -0.00005 -0.00001 -0.00002 0.00066 0.00065 0.00063 0.00061 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00005 0.00004 0.00003 -0.00015 -0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00006 0.00003 -0.00008 -0.00006 -0.00011 -0.00009 0.00009 0.00012 -0.00002 0.00001 0.00005 0.00003 0.00003 0.00001 0.00037 0.00033 0.00034 0.00037 0.00033 0.00034 0.00032 0.00029 0.00029 -0.00022 -0.00016 -0.00021 -0.00023 -0.00018 -0.00022 -0.00019 -0.00014 -0.00018 0.00000 0.00003 0.00002 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 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0.00007 0.00010 -0.00006 -0.00003 -0.00013 -0.00014 -0.00015 0.00000 -0.00001 -0.00002 0.00004 0.00005 0.00006 -0.00008 -0.00008 -0.00007 -0.00002 -0.00005 0.00004 0.00001 0.00050 0.00057 0.00043 0.00050 0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00003 -0.00003 0.00006 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00004 -0.00007 0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00000 -0.00003 0.00017 0.00016 0.00017 0.00016 0.00015 0.00016 0.00017 0.00016 0.00017 0.00019 0.00019 0.00018 0.00016 0.00016 0.00015 0.00019 0.00018 0.00018 0.00003 0.00002 -0.00004 -0.00005 -0.00003 -0.00003 0.00004 0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00009 0.00003 0.00008 0.00004 0.00001 -0.00005 0.00005 -0.00001 -0.00003 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00006 0.00002 0.00001 0.00007 -0.00008 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00011 0.00006 0.00007 -0.00055 -0.00063 0.00015 0.00006 0.00131 0.00127 0.00132 0.00062 0.00058 0.00063 -0.00139 -0.00128 -0.00138 -0.00071 -0.00060 -0.00070 -0.00006 -0.00011 0.00003 -0.00002 0.00117 0.00122 0.00106 0.00112 0.00001 -0.00007 0.00009 0.00002 -0.00003 -0.00002 0.00001 0.00008 -0.00011 -0.00003 0.00006 0.00000 -0.00002 0.00004 -0.00007 -0.00001 -0.00012 -0.00014 -0.00009 -0.00011 0.00010 0.00010 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00054 0.00050 0.00051 0.00053 0.00048 0.00050 0.00050 0.00045 0.00047 -0.00002 0.00002 -0.00002 -0.00007 -0.00002 -0.00007 0.00000 0.00004 0.00000 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00012 0.00012 0.00012 0.00012 0.00012 0.00013 2.80935 1.86600 2.77125 1.89597 2.60739 2.80145 2.81229 2.66465 2.72147 2.65639 2.67229 2.53228 2.61532 2.56974 2.57974 2.57927 2.64141 1.91720 1.91883 2.72490 2.70089 2.89992 2.08297 2.08775 2.91291 2.08271 2.09221 2.67115 2.67067 2.05279 2.09328 2.09557 2.08880 2.10194 2.68339 2.07145 2.66717 2.06132 2.70932 2.66619 2.86585 2.06829 2.07214 2.09623 2.08332 2.09664 1.93433 1.90903 2.12440 2.08840 2.07016 2.23733 1.84849 2.19735 1.83004 2.09577 1.94512 2.11028 2.10888 2.06363 2.05383 2.18992 2.03943 2.32390 1.92021 2.03907 1.99552 1.89229 1.90208 1.87202 1.89874 1.90132 2.00650 1.85274 1.89650 1.90858 1.90240 1.89405 2.22815 1.84552 2.20949 2.07504 2.10258 2.10552 1.98045 2.12883 2.17286 1.90525 1.91761 1.91096 1.93196 1.88850 1.90924 2.00548 1.86480 1.91108 1.92742 1.86673 1.88555 2.10076 2.10094 2.08093 2.06503 2.09811 2.11964 2.09550 2.09715 2.09047 2.06109 2.09997 2.12207 2.23745 2.02036 2.02537 2.14325 2.07147 2.06846 1.95378 1.93571 1.95329 1.87200 1.87415 1.87058 3.01096 -1.15063 0.94656 0.39140 2.53590 -1.70934 3.12994 -0.01192 -0.03505 3.10628 1.95525 -0.13203 -2.19926 -1.16319 3.03272 0.96549 2.16225 0.04995 -1.98414 -1.00201 -3.11431 1.13479 0.00930 -3.12406 -3.13932 0.01050 2.65194 -0.50003 -0.48131 2.64991 -0.00766 3.08682 3.12711 -0.06159 -3.13820 0.00573 0.00123 -3.09187 -3.13460 0.00723 -0.00098 3.13770 -3.12570 0.00602 -0.00558 3.13893 -3.10872 0.02117 0.00209 3.13198 -0.00380 3.13532 3.13753 -0.00653 -0.01032 3.13939 3.13319 -0.00029 1.27366 -0.83922 -2.93111 -2.91091 1.25940 -0.83249 -0.85684 -2.96972 1.22157 1.18683 -0.92373 -2.97136 -3.01485 1.15778 -0.88986 -0.94679 -3.05735 1.17820 3.10734 -0.07043 -0.02386 3.08156 -3.11807 0.05365 0.01295 -3.09851 -3.13759 0.01566 0.03976 -3.09018 0.00616 -3.13913 3.11723 -0.02806 -3.12706 0.00314 0.00287 3.13306 -0.01395 3.13134 3.13919 0.00130 1.04307 3.13320 -1.06200 -2.11032 -0.02020 2.06779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004414 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901327e-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 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 16 41 17 42 9 11 12 13 14 15 10 15 9 22 13 22 20 43 44 10 13 16 25 26 17 27 28 18 19 29 30 31 32 33 20 34 23 35 21 23 24 36 37 38 39 40 1.4867 0.9874 1.4665 1.0033 1.3798 1.4825 1.4882 1.4101 1.4401 1.4057 1.4141 1.34 1.384 1.3599 1.3651 1.3649 1.3978 1.0145 1.0154 1.442 1.4292 1.5346 1.1023 1.1048 1.5414 1.1021 1.1072 1.4135 1.4133 1.0863 1.1077 1.1089 1.1053 1.1123 1.42 1.0962 1.4114 1.0908 1.4337 1.4109 1.5165 1.0945 1.0965 1.1093 1.1024 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 9 9 11 13 13 14 10 9 13 20 20 43 3 3 6 5 5 9 3 3 3 16 16 25 3 3 3 17 17 27 4 4 7 4 4 18 4 4 5 1 1 1 11 11 30 2 2 2 12 12 32 14 14 20 14 14 23 8 8 18 20 20 23 6 6 7 19 19 21 21 21 21 38 38 39 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 41 42 11 12 12 14 15 15 15 22 22 43 44 44 6 10 10 9 13 13 16 25 26 25 26 26 17 27 28 27 28 28 7 10 10 18 19 19 5 29 29 11 30 31 30 31 31 12 32 33 32 33 33 20 34 34 23 35 35 18 21 21 23 24 24 7 36 36 21 37 37 38 39 40 39 40 40 110.8278 109.3813 121.7176 119.6551 118.6132 128.189 105.9117 125.898 104.8529 120.0795 111.4458 120.91 120.8294 118.2378 117.6751 125.4739 116.8511 133.1511 110.0204 116.8284 114.335 108.4226 108.9787 107.2557 108.7909 108.9402 114.9645 106.1528 108.6626 109.3589 108.9982 108.5164 127.6612 105.7399 126.5969 118.8883 120.4698 120.6392 113.4713 121.9704 124.4984 109.1623 109.869 109.4921 110.6933 108.2022 109.3925 114.9076 106.8456 109.4976 110.434 106.9528 108.0332 120.3641 120.3711 119.2328 118.3167 120.2143 121.4458 120.0641 120.1584 119.7741 118.093 120.3185 121.5851 128.1962 115.7581 116.0456 122.7985 118.6879 118.5132 111.9435 110.9079 111.9151 107.2579 107.3809 107.1762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 42 42 42 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 15 15 13 13 15 15 13 13 14 14 15 15 10 10 22 22 9 9 22 22 13 13 43 43 44 44 3 3 6 6 5 5 9 9 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 19 19 4 4 18 18 14 14 34 34 14 14 35 35 8 8 18 18 20 20 24 24 20 20 20 23 23 1 1 1 2 2 2 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 17 17 17 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 15 15 9 9 22 22 13 13 22 22 20 20 20 20 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 23 23 23 23 24 24 24 24 24 11 30 31 12 32 33 6 10 6 10 16 25 26 16 25 26 17 27 28 17 27 28 7 10 7 10 18 19 18 19 5 29 5 29 9 13 4 29 3 10 7 36 4 10 6 36 18 21 18 21 5 13 5 13 4 7 4 7 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 20 34 20 34 23 35 23 35 8 21 8 21 21 37 21 37 23 24 23 24 19 37 19 37 38 39 40 38 39 172.5159 -65.9267 54.2346 22.4193 145.2929 -97.9422 179.3639 -0.6465 -2.0166 177.9731 111.9522 -7.6378 -126.0841 -66.6812 173.7287 55.2825 123.967 2.9352 -113.6036 -57.3706 -178.4025 65.0588 0.536 -178.9893 -179.8719 0.6028 151.878 -28.7199 -27.6377 151.7644 -0.4392 176.8657 179.165 -3.5301 -179.8042 0.3295 0.0701 -177.1557 -179.5933 0.4161 -0.0601 179.7769 -179.0883 0.3426 -0.3157 179.8478 -178.1095 1.2208 0.1249 179.4553 -0.2239 179.6353 179.7658 -0.375 -0.5927 179.8753 179.5166 -0.0154 72.9445 -48.112 -167.9694 -166.8129 72.1306 -47.7267 -49.122 -170.1785 69.9642 68.0018 -52.9268 -170.2452 -172.7343 66.3371 -50.9813 -54.2469 -175.1755 67.5062 178.0354 -4.0382 -1.3656 176.5608 -178.6519 3.0744 0.7396 -177.5341 -179.7692 0.8978 2.2809 -177.0521 0.3551 -179.8575 178.6065 -1.6061 -179.1693 0.1775 0.163 179.5099 -0.7994 179.4129 179.8625 0.0748 59.7568 179.5122 -60.8552 -120.9197 -1.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.21019999999976 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AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748848 0.000000 3.101422 3.164366 0.000000 7.247217 7.751011 4.772139 0.000000 5.225312 5.899035 3.211161 2.296109 0.000000 5.265136 5.081599 2.364945 4.102285 3.787237 0.000000 7.174703 7.263858 4.276558 2.490805 3.649234 2.451028 0.000000 11.519272 12.460852 9.529839 4.898069 6.586104 8.848289 6.751979 0.000000 4.362006 4.464689 1.379775 3.613087 2.620724 1.383969 2.900180 8.445156 0.000000 5.149786 5.536658 2.508435 2.263721 1.414127 2.407769 2.496555 7.073325 1.441957 0.000000 2.462267 3.038276 1.482454 5.087037 3.011963 3.746239 5.269016 9.565730 2.500435 2.997250 0.000000 3.049047 2.535855 1.488206 6.081931 4.690269 2.760085 5.114264 10.877460 2.480016 3.847959 2.554506 0.000000 6.503410 6.810249 3.754259 1.410064 2.329462 2.712423 1.365136 6.185510 2.445864 1.429247 4.419250 4.912767 0.000000 8.663137 9.168922 6.178074 1.440132 3.672732 5.235346 3.134958 3.733286 4.958886 3.676077 6.525913 7.438456 2.563830 0.000000 6.526410 7.212182 4.449558 1.405685 1.340029 4.518773 3.582116 5.273604 3.610823 2.183331 4.351920 5.898010 2.247452 2.534539 0.000000 1.486662 3.479535 2.535235 5.949305 3.857516 4.699750 6.229479 10.083356 3.553353 4.000743 1.534565 3.195371 5.374808 7.351077 5.126593 0.000000 3.401085 1.466463 2.554832 7.122342 5.596746 3.929193 6.234146 11.970550 3.636414 4.906184 3.130567 1.541438 6.009409 8.488844 6.839700 3.877292 0.000000 9.320125 10.097856 7.137747 2.457397 4.298978 6.448062 4.455163 2.441067 6.023077 4.655398 7.274830 8.472996 3.761389 1.413501 3.002908 7.923017 9.550830 0.000000 9.546751 9.774630 6.812958 2.476972 4.738465 5.446582 3.074570 4.249412 5.495023 4.420843 7.381744 7.925219 3.084858 1.413257 3.756406 8.330934 8.929956 2.455889 0.000000 10.733044 11.479033 8.504699 3.764465 5.707700 7.641350 5.455472 1.397767 7.341083 6.007246 8.686336 9.807731 4.987027 2.458372 4.401130 9.338775 10.886643 1.419996 2.851701 0.000000 11.482627 11.990244 8.998112 4.286381 6.465399 7.806297 5.435830 2.454153 7.733722 6.509622 9.368702 10.203510 5.291261 2.846641 5.219755 10.152214 11.254845 2.468576 2.477911 1.433712 0.000000 6.533682 6.411829 3.616334 3.622877 4.105507 1.359852 1.364895 8.083393 2.377199 2.719052 4.876541 4.117892 2.255889 4.465967 4.442143 5.830850 5.239419 5.760856 4.414804 6.806904 6.789594 0.000000 10.913546 11.183952 8.218747 3.752504 6.025868 6.803227 4.382945 3.722888 6.898388 5.808719 8.760029 9.324967 4.478252 2.425220 4.923760 9.669125 10.335197 2.803280 1.411406 2.439518 1.410891 5.698496 0.000000 12.989541 13.497580 10.506205 5.802887 7.968977 9.241754 6.831122 2.903248 9.229668 8.022894 10.884075 11.692329 6.784180 4.363188 6.705165 11.653597 12.742740 3.859488 3.867984 2.559422 1.516548 8.163316 2.555760 0.000000 3.388045 4.033143 2.108422 4.298284 2.076974 3.938844 4.945136 8.613592 2.563638 2.482445 1.102260 3.462072 3.884975 5.714884 3.392316 2.138546 4.084827 6.369480 6.671069 7.780592 8.529307 4.843142 8.012514 10.036270 0.000000 2.607753 2.347086 2.117422 5.856224 3.776934 4.374327 6.007479 10.351880 3.240930 3.806758 1.104779 2.787247 5.198573 7.283371 5.087309 2.160468 2.768027 8.063272 8.080336 9.460992 10.108901 5.549720 9.461617 11.618509 1.796116 0.000000 4.079406 3.459278 2.083754 6.017095 5.020388 2.168796 4.619810 10.824280 2.482147 3.923173 3.441283 1.102123 4.712945 7.276334 6.089749 4.150505 2.171863 8.411914 7.586664 9.678897 9.934832 3.444949 8.958264 11.387948 4.189467 3.753770 0.000000 2.470090 2.754195 2.120156 6.641371 5.167498 3.452776 5.748747 11.286127 3.149878 4.431401 2.856143 1.107161 5.520863 7.998070 6.392518 2.923125 2.170939 8.937193 8.572207 10.286043 10.761569 4.768361 9.955398 12.249111 3.843174 3.202345 1.793185 0.000000 7.153497 7.944755 5.360568 2.184725 2.150501 5.599583 4.578003 4.775032 4.641398 3.238269 5.040893 6.836289 3.284560 2.836601 1.086298 5.701497 7.708499 2.818468 4.152179 4.126948 5.137636 5.510408 5.108987 6.541727 3.993022 5.706544 7.105627 7.294062 0.000000 2.134617 4.321905 2.732200 5.617940 3.754891 4.488852 5.851803 9.591013 3.444825 3.805670 2.187067 3.430234 5.047783 6.960354 4.908809 1.107714 4.457652 7.480283 7.959153 8.872710 9.700695 5.503671 9.260063 11.182321 2.566769 3.083900 4.196468 3.013156 5.521689 0.000000 2.130751 4.093508 3.453526 6.263298 4.050919 5.622771 6.921081 10.075122 4.372771 4.543421 2.155866 4.229766 5.915614 7.626474 5.238062 1.108931 4.731003 8.041349 8.717528 9.448322 10.373042 6.680266 10.011668 11.855775 2.366628 2.540093 5.207408 4.004143 5.614373 1.809004 0.000000 4.237280 2.076485 2.781831 6.863168 5.464971 3.872674 5.989171 11.728381 3.614221 4.767978 3.374917 2.188042 5.780801 8.184174 6.630134 4.454290 1.105348 9.303096 8.534423 10.600646 10.892473 5.065539 9.923744 12.360552 4.128548 2.884455 2.558499 3.092510 7.486468 5.079313 5.213584 0.000000 4.044134 2.115792 3.464261 7.986367 6.597032 4.435846 6.832865 12.856244 4.429980 5.789694 4.173982 2.147817 6.786651 9.315551 7.812826 4.750338 1.112303 10.426663 9.661642 11.737038 12.034311 5.699380 11.052785 13.503971 5.154846 3.853331 2.407910 2.516267 8.721481 5.238331 5.647589 1.794499 0.000000 8.861480 9.867683 6.983018 2.683142 3.984640 6.629412 4.929735 2.667941 6.010899 4.610788 6.927265 8.374238 4.013120 2.183199 2.725711 7.419578 9.460538 1.096170 3.448757 2.176762 3.457697 6.135756 3.898602 4.733656 5.978199 7.739568 8.442045 8.748645 2.292047 6.963598 7.422621 9.292336 10.382572 0.000000 9.278888 9.270851 6.381650 2.709589 4.781813 4.782394 2.430094 5.339827 5.035276 4.179499 7.122057 7.363860 2.809327 2.176859 4.049690 8.171920 8.315932 3.443008 1.090804 3.942213 3.465943 3.662895 2.188214 4.743421 6.530767 7.766859 6.921656 8.077875 4.652979 7.848780 8.667856 7.874792 8.976234 4.348108 0.000000 7.280412 7.005462 4.448307 4.548549 5.198992 2.083434 2.091105 8.728943 3.341172 3.813064 5.805212 4.659221 3.252298 5.194782 5.482161 6.720044 5.711546 6.506966 4.894994 7.421894 7.229464 1.094492 6.046607 8.505134 5.869937 6.424723 3.789947 5.275475 6.535169 6.372721 7.629246 5.539552 5.984782 6.980741 4.028186 0.000000 11.658555 11.762008 8.846711 4.635520 6.895232 7.234531 4.815799 4.608944 7.499236 6.534895 9.502104 9.853494 5.158421 3.416021 5.870963 10.475105 10.822798 3.899779 2.163400 3.431421 2.161023 6.034059 1.096527 2.748332 8.814411 10.166295 9.389385 10.527314 6.122687 10.080248 10.880234 10.362434 11.472822 4.994944 2.507181 6.205361 0.000000 13.476015 13.960510 11.048360 6.295943 8.344588 9.937760 7.573523 2.899811 9.818612 8.547031 11.312912 12.295164 7.391493 4.887825 7.038956 12.101058 13.280451 4.232091 4.530901 2.890625 2.188086 8.923499 3.302003 1.109279 10.403940 11.995947 12.057089 12.877830 6.725087 11.690293 12.217604 12.856381 14.090999 4.997572 5.436861 9.332809 3.531904 0.000000 13.489306 13.831286 10.860972 6.284781 8.521679 9.413787 6.970282 3.989896 9.542808 8.426790 11.354342 11.969385 7.112604 4.866385 7.314332 12.204073 12.987709 4.638165 4.065105 3.475324 2.169933 8.250910 2.654626 1.102446 10.557473 12.059935 11.578329 12.574738 7.262529 11.749248 12.478437 12.558769 13.693576 5.604533 4.749404 8.467499 2.383445 1.780871 0.000000 13.337249 14.029157 10.969353 6.304213 8.443906 9.697849 7.302438 2.911663 9.697513 8.501762 11.347010 12.143033 7.272449 4.886781 7.187364 11.999242 13.279162 4.232221 4.521377 2.897618 2.187898 8.615922 3.287905 1.109494 10.515291 12.148643 11.834861 12.619070 7.014130 11.441797 12.199743 12.973984 14.025358 4.983267 5.414791 8.935009 3.509142 1.787953 1.780109 0.000000 0.987444 3.552168 4.015820 7.930209 5.904654 6.096684 7.944425 11.995508 5.210317 5.921640 3.329902 3.934836 7.252891 9.319883 7.160872 2.056486 4.294196 9.882296 10.264271 11.287499 12.104238 7.332397 11.605609 13.598154 4.141415 3.505728 4.912868 3.197022 7.719908 2.460801 2.385605 5.179219 4.821009 9.348880 10.052042 8.066223 12.384311 14.083408 14.141533 13.888978 0.000000 1.790029 1.003304 3.063819 7.687223 5.740425 5.158799 7.317670 12.283623 4.438316 5.463431 2.746378 2.529747 6.792481 9.121954 7.078086 2.756112 2.033138 9.963603 9.829912 11.366470 11.965140 6.507099 11.235811 13.480393 3.804575 2.282518 3.570221 2.377015 7.783638 3.577521 3.388146 2.855600 2.642190 9.648985 9.401511 7.150353 11.874636 13.957586 13.873446 13.945067 2.553659 0.000000 12.522151 13.438354 10.490533 5.810616 7.576890 9.708773 7.525425 1.014538 9.373503 8.018096 10.562112 11.819611 7.062710 4.559592 6.258577 11.090941 12.916057 3.365236 4.853598 2.107120 2.665001 8.870807 4.061589 2.536259 9.614042 11.343479 11.725757 12.238886 5.767203 10.586467 11.089047 12.652899 13.785956 3.679443 5.930646 9.447533 4.776690 2.363119 3.629908 2.361940 12.998612 13.275192 0.000000 11.182497 12.287674 9.424962 5.004508 6.396528 8.977007 7.056153 1.015399 8.439821 7.046640 9.322641 10.810256 6.332238 4.059383 5.126051 9.724491 11.904463 2.653646 4.844417 2.107016 3.379336 8.341549 4.542622 3.917821 8.346403 10.116640 10.851426 11.154876 4.494695 9.229684 9.625314 11.718271 12.825278 2.444654 5.918991 9.069964 5.499486 3.853047 5.005257 3.861935 11.597582 12.049368 1.742162 0.000000 0.7049111 0.0914521 0.0834450 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= 263 264 264 264 264 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 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 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 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 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 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= 17020 NPrTT= 87300 LenC2= 13520 LenP2D= 42142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1098.86112989660 -1098.87897783723 -0.017847940628 -1099.14651193124 -0.267534094007 -1099.16377413035 -0.017262199110 -1099.22012623314 -0.056352102794 -1099.22556194403 -0.005435710888 -1099.22646008503 -0.000898141003 -1099.22654334873 -0.000083263694 -1099.22655621837 -0.000012869643 -1099.22671444001 -0.000158221638 -1099.22671957521 -0.000005135202 -1099.22671781847 0.000001756745 -1099.22672012340 -0.000002304937 -1099.22672015376 -0.000000030362 -1099.22672015738 -0.000000003613 -1099.22672015777 -0.000000000392 -1099.22672015786 -0.000000000093 -1099.22672015783 0.000000000029 -1099.22672016 18 1.094451384984e+03 -6.542576605400e+03 2.359237842279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68002818e+00 1.19272278e+00 2.64586463e-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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024927147 0.006751431 0.016879981 0.018653624 0.021349845 -0.000511670 0.003868518 0.000352683 0.006716926 0.007460063 0.008952980 -0.003829939 0.004012089 0.008043700 -0.003473917 -0.001451680 -0.000900463 -0.000302119 -0.011621507 0.003408755 -0.002466206 0.002610339 -0.010284352 0.005701766 0.000617051 -0.008610334 -0.002213126 -0.013252120 -0.000645612 0.000484744 -0.008579526 0.000635708 -0.023054018 -0.004004375 -0.015782240 -0.001981289 0.014662126 -0.003674360 0.002303734 0.013161980 0.006492318 0.000559807 -0.005076182 -0.021446058 0.009350972 -0.008937554 0.001082522 0.002079118 0.001913050 -0.006078627 -0.002355330 0.000377441 -0.004435303 -0.001246735 0.006021274 -0.013832402 -0.002335411 -0.006403661 0.009049143 -0.003885365 -0.002499793 0.002725118 0.000280669 0.006543224 0.002989269 0.000576042 0.004036835 -0.005338527 0.000154365 -0.008972496 -0.000974996 -0.002834714 0.002838529 -0.005684773 0.011004099 -0.007846343 -0.000831781 0.009082602 -0.003710542 0.012885810 -0.002878930 0.000884913 -0.001032711 -0.002555843 -0.000655499 0.002315398 -0.001925036 -0.005201180 -0.000117692 -0.005979142 -0.004970761 0.000152703 -0.001775608 -0.003795939 -0.007049339 0.003742136 -0.003750754 -0.007014400 0.000662731 0.002250123 0.005753205 0.001367817 0.001666258 0.002099250 0.000445837 -0.000754264 0.005957221 -0.002344912 -0.002066600 -0.001857992 -0.000230089 -0.003556088 0.003807767 -0.001860199 0.001527339 -0.002720383 0.000158391 -0.004367866 0.002890734 0.005544087 0.001726362 0.003844589 -0.004217703 -0.002750955 -0.000626343 -0.001506286 -0.011642982 -0.002699881 -0.000620412 0.006110384 0.010098419 -0.000711825 0.024927147 0.007020581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.24541209743 -1099.24544864250 -0.000036545072 -1099.24544724929 0.000001393216 -1099.24544934200 -0.000002092707 -1099.24544935031 -0.000000008317 -1099.24544937301 -0.000000022694 -1099.24544937349 -0.000000000487 -1099.24544937361 -0.000000000121 -1099.24544937366 -0.000000000042 -1099.24544937 9 1.094111245329e+03 -6.521920794112e+03 2.349325678913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787752 -18.721148 -14.071261 -14.032523 -14.014103 -14.004499 -13.992885 -13.988006 -9.986994 -9.972652 -9.966874 -9.961635 -9.955448 -9.954414 -9.954123 -9.937485 -9.927412 -9.923772 -9.915911 -9.912097 -9.906941 -9.902784 -9.901314 -9.892671 -0.954996 -0.948973 -0.901980 -0.891167 -0.866012 -0.848984 -0.833233 -0.794486 -0.761489 -0.709938 -0.701453 -0.695394 -0.668177 -0.660072 -0.635355 -0.606311 -0.592275 -0.575284 -0.566567 -0.553358 -0.547250 -0.521815 -0.502267 -0.485268 -0.483565 -0.475221 -0.461299 -0.450003 -0.437017 -0.427516 -0.421832 -0.415530 -0.407836 -0.405147 -0.397573 -0.390274 -0.385831 -0.383148 -0.381072 -0.373630 -0.365494 -0.355817 -0.348514 -0.344270 -0.337960 -0.331211 -0.325459 -0.321272 -0.313913 -0.310602 -0.301288 -0.283187 -0.255981 -0.252485 -0.248158 -0.243368 -0.236445 -0.224973 -0.209441 -0.194667 -0.192756 -0.176804 -0.174343 -0.061722 -0.043448 -0.030032 -0.017930 0.005909 0.016224 0.046268 0.075527 0.085635 0.089946 0.096838 0.097751 0.102316 0.104584 0.106515 0.112162 0.116183 0.120120 0.124970 0.127193 0.129430 0.137945 0.143780 0.148782 0.155097 0.164102 0.166212 0.170803 0.172213 0.174238 0.178061 0.184568 0.198966 0.200458 0.206641 0.212500 0.212814 0.218161 0.220528 0.231577 0.238721 0.244148 0.246022 0.250752 0.253320 0.256491 0.265563 0.267339 0.277703 0.284244 0.288304 0.293702 0.295044 0.303368 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85962 0.93494 0.91272 1.01336 1.18857 1.24955 0.29929 0.43991 0.47789 1.13230 0.85955 0.94031 0.90431 1.26605 1.01125 1.17333 0.49694 0.25226 0.43093 1.15916 0.83108 0.81658 0.72042 0.95042 0.98235 1.14362 0.05011 0.11525 0.36298 1.15920 0.83098 0.82936 0.73186 0.98673 1.00158 1.10157 0.12063 0.12932 0.38001 1.15980 0.83026 0.88435 0.77802 1.00172 1.00995 0.90029 0.05362 0.19200 0.28555 1.15967 0.83042 0.87709 0.73623 1.08694 0.95372 0.91197 0.20227 0.06066 0.29878 1.15975 0.83030 0.88601 0.74653 1.08144 0.95281 0.89928 0.15843 0.05579 0.27034 1.15902 0.83142 0.80898 0.76241 0.97300 0.96506 1.21937 0.21645 0.20375 0.56794 1.17438 0.81407 0.77248 0.26218 0.88335 0.87129 0.80011 0.01091 0.00715 0.16744 1.17421 0.81395 0.74701 0.42034 0.91583 0.84561 0.87135 -0.00771 0.08432 0.22608 1.17423 0.81417 0.72693 0.67713 1.00442 0.76444 0.89884 0.20503 0.04555 0.13388 1.17427 0.81420 0.73099 0.64733 0.81492 0.93124 0.90583 0.07811 0.20212 0.13436 1.17429 0.81402 0.76495 0.29155 0.86017 0.88532 0.84240 0.07416 0.01477 0.18304 1.17436 0.81410 0.76347 0.31806 0.78933 0.95721 0.83437 -0.11340 -0.23297 0.18568 1.17437 0.81418 0.77692 0.44358 0.88216 0.86352 0.83503 0.13035 0.13925 0.20748 1.17447 0.81424 0.74916 0.60100 0.69277 0.93381 0.94010 0.04573 0.16207 0.17496 1.17442 0.81427 0.74279 0.59855 0.87748 0.78375 0.91736 0.14636 0.07915 0.15649 1.17423 0.81409 0.73675 0.57255 0.90217 0.91538 0.84277 0.13012 0.21889 0.28305 1.17431 0.81409 0.74789 0.54913 0.93113 0.91705 0.79131 0.09518 0.14109 0.24180 1.17441 0.81395 0.76273 0.36506 0.90090 0.87299 0.78833 -0.09867 -0.11040 0.17640 1.17432 0.81403 0.74918 0.38322 0.89227 0.89547 0.81254 -0.09387 -0.17244 0.21944 1.17445 0.81420 0.78189 0.46972 0.84303 0.93925 0.77860 0.22265 0.16240 0.20579 1.17440 0.81402 0.75235 0.55758 0.92055 0.92872 0.76112 0.09135 0.14372 0.25490 1.17419 0.81432 0.72051 0.74041 0.87900 0.93347 0.91849 0.15429 0.29354 0.21624 0.50179 0.20212 0.50583 0.20935 0.50276 0.21574 0.51139 0.25081 0.51365 0.21733 0.51311 0.26819 0.51409 0.27419 0.51454 0.27576 0.51452 0.29432 0.51519 0.25809 0.50830 0.19943 0.51662 0.24132 0.51649 0.25485 0.50762 0.26689 0.51079 0.24721 0.50746 0.26704 0.48378 0.14797 0.46227 0.16029 0.49582 0.17790 0.49600 0.19826 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 O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.508153 -0.467246 -0.131961 -0.271241 -0.095560 -0.117752 -0.040663 -0.707400 0.236642 -0.091004 -0.444616 -0.433363 0.095339 0.509798 -0.266831 -0.288321 -0.290626 -0.589991 -0.402967 0.354302 0.325837 -0.391983 -0.398715 -0.844458 0.296094 0.284819 0.281498 0.237795 0.269024 0.218696 0.211722 0.209698 0.191165 0.226718 0.292264 0.242055 0.228656 0.225495 0.242006 0.225504 0.368254 0.377441 0.326288 0.305742 0.00000 -1.91865418e+00 2.01280037e+00 9.82348944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8767 5.1160 2.4969 7.4960 -118.1597 -123.2522 -147.3748 1.0120 17.3952 8.2258 11.4359 6.3434 -17.7792 1.0120 17.3952 8.2258 -378.6721 51.2581 4.3155 7.7648 116.0072 136.2644 8.2674 7.7756 13.0209 22.4013 -13103.5297 -1572.0554 -404.2638 -253.2874 734.4324 -169.4934 79.6988 43.6856 52.0514 -2032.3394 -2564.8009 -351.4783 263.1553 68.6067 -55.2911 0 -1099.2454494 8.854E-9 4.166E-6 8.5022771,4.7161429,-13.21842,0.7524175,12.9328807,6.115648 C01 [X(C16H20N6O2)] -1.9186542 2.0128004 0.9823489 @ -0.000004160 0.000008649 -0.000008727 0.000015219 0.000001022 -0.000002611 -0.000010507 -0.000000791 0.000005653 -0.000002044 -0.000002934 -0.000002836 0.000001189 -0.000003137 0.000001059 -0.000000702 -0.000002873 0.000002180 0.000005050 -0.000002874 0.000001051 -0.000001374 0.000006475 -0.000006373 0.000004422 -0.000001038 -0.000005051 0.000000455 -0.000000156 -0.000002604 0.000004142 -0.000003603 -0.000007608 0.000003435 0.000002582 0.000009667 -0.000004051 0.000001182 0.000003593 0.000002076 -0.000000181 -0.000005047 0.000000175 0.000006702 0.000004794 0.000004894 -0.000003665 0.000007889 -0.000007666 -0.000017578 0.000008491 -0.000002386 0.000002169 -0.000004552 -0.000003654 0.000000669 0.000006010 0.000009317 -0.000001220 -0.000001132 -0.000003584 -0.000000196 -0.000001080 -0.000004708 0.000002627 0.000003238 -0.000001526 0.000006574 -0.000000185 0.000001194 0.000002812 -0.000002691 0.000000998 -0.000002702 0.000000872 0.000001426 -0.000001839 -0.000001204 -0.000000357 -0.000003078 0.000000322 -0.000002825 -0.000001206 0.000000396 0.000005049 -0.000001134 -0.000003858 0.000000816 0.000000083 -0.000001778 0.000004049 -0.000000833 0.000000438 -0.000002028 -0.000002418 0.000002878 0.000000223 0.000000519 -0.000000450 -0.000004343 0.000001201 -0.000002688 0.000000352 0.000000650 0.000001572 -0.000002316 -0.000000399 0.000003943 0.000000074 0.000001404 0.000000852 0.000001175 0.000001854 -0.000001827 -0.000000421 0.000002706 0.000001257 -0.000000717 0.000004521 -0.000002519 -0.000000713 0.000001497 0.000002490 -0.000007140 -0.000007534 0.000001539 0.000001069 0.000003160 -0.000002168 0.000000422 0.000002331 -0.000003194 308.21019999999976 AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264757 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.21019999999976 0 1 AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22952.inp" -scrdir="/scratch/" chk=000264757-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264757 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000106 0.000028 0.092204 0.026041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.590218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.2384432045 280 656 280 87 87 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 0 308.21019999999976 AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748848 0.000000 3.101422 3.164366 0.000000 7.247217 7.751011 4.772139 0.000000 5.225312 5.899035 3.211161 2.296108 0.000000 5.265136 5.081599 2.364945 4.102286 3.787237 0.000000 7.174703 7.263858 4.276558 2.490805 3.649234 2.451028 0.000000 11.519272 12.460852 9.529838 4.898068 6.586103 8.848289 6.751979 0.000000 4.362005 4.464689 1.379774 3.613088 2.620724 1.383969 2.900180 8.445156 0.000000 5.149786 5.536658 2.508435 2.263721 1.414127 2.407769 2.496554 7.073324 1.441958 0.000000 2.462267 3.038277 1.482455 5.087037 3.011963 3.746238 5.269016 9.565730 2.500434 2.997250 0.000000 3.049047 2.535855 1.488206 6.081932 4.690270 2.760085 5.114264 10.877460 2.480016 3.847960 2.554506 0.000000 6.503411 6.810249 3.754259 1.410064 2.329461 2.712425 1.365136 6.185509 2.445865 1.429247 4.419250 4.912768 0.000000 8.663137 9.168922 6.178074 1.440132 3.672732 5.235346 3.134958 3.733285 4.958887 3.676077 6.525914 7.438457 2.563829 0.000000 6.526411 7.212182 4.449558 1.405685 1.340029 4.518774 3.582116 5.273604 3.610823 2.183331 4.351919 5.898010 2.247452 2.534540 0.000000 1.486662 3.479535 2.535236 5.949305 3.857516 4.699750 6.229479 10.083356 3.553353 4.000743 1.534565 3.195371 5.374808 7.351077 5.126594 0.000000 3.401085 1.466463 2.554832 7.122342 5.596745 3.929192 6.234146 11.970549 3.636413 4.906183 3.130567 1.541438 6.009409 8.488844 6.839699 3.877292 0.000000 9.320125 10.097856 7.137747 2.457396 4.298977 6.448062 4.455164 2.441067 6.023077 4.655398 7.274829 8.472996 3.761388 1.413500 3.002907 7.923017 9.550829 0.000000 9.546750 9.774629 6.812957 2.476971 4.738465 5.446582 3.074570 4.249412 5.495024 4.420842 7.381743 7.925220 3.084857 1.413256 3.756405 8.330933 8.929955 2.455889 0.000000 10.733044 11.479032 8.504698 3.764464 5.707699 7.641350 5.455472 1.397767 7.341083 6.007245 8.686335 9.807731 4.987026 2.458371 4.401129 9.338774 10.886642 1.419996 2.851701 0.000000 11.482627 11.990244 8.998112 4.286380 6.465399 7.806297 5.435830 2.454152 7.733722 6.509622 9.368702 10.203511 5.291260 2.846641 5.219754 10.152214 11.254844 2.468576 2.477911 1.433712 0.000000 6.533682 6.411829 3.616334 3.622878 4.105507 1.359852 1.364894 8.083393 2.377199 2.719051 4.876540 4.117892 2.255889 4.465967 4.442143 5.830850 5.239419 5.760856 4.414804 6.806903 6.789595 0.000000 10.913546 11.183953 8.218747 3.752504 6.025868 6.803228 4.382946 3.722888 6.898388 5.808719 8.760029 9.324968 4.478252 2.425220 4.923760 9.669125 10.335197 2.803280 1.411407 2.439518 1.410891 5.698497 0.000000 12.989541 13.497580 10.506204 5.802886 7.968976 9.241754 6.831122 2.903248 9.229669 8.022893 10.884074 11.692329 6.784180 4.363188 6.705164 11.653597 12.742739 3.859489 3.867984 2.559423 1.516547 8.163316 2.555760 0.000000 3.388045 4.033144 2.108422 4.298284 2.076974 3.938845 4.945136 8.613592 2.563638 2.482446 1.102259 3.462072 3.884975 5.714884 3.392316 2.138546 4.084827 6.369480 6.671068 7.780591 8.529307 4.843142 8.012514 10.036269 0.000000 2.607753 2.347086 2.117423 5.856225 3.776934 4.374327 6.007479 10.351880 3.240930 3.806759 1.104780 2.787248 5.198574 7.283371 5.087309 2.160469 2.768027 8.063271 8.080336 9.460992 10.108901 5.549721 9.461618 11.618509 1.796116 0.000000 4.079406 3.459279 2.083754 6.017095 5.020388 2.168795 4.619810 10.824280 2.482147 3.923173 3.441283 1.102123 4.712946 7.276335 6.089749 4.150505 2.171864 8.411914 7.586664 9.678897 9.934832 3.444949 8.958265 11.387948 4.189467 3.753771 0.000000 2.470091 2.754195 2.120157 6.641372 5.167499 3.452775 5.748747 11.286128 3.149878 4.431402 2.856144 1.107162 5.520864 7.998071 6.392518 2.923125 2.170940 8.937194 8.572207 10.286043 10.761570 4.768361 9.955399 12.249111 3.843174 3.202346 1.793185 0.000000 7.153497 7.944755 5.360568 2.184726 2.150501 5.599584 4.578004 4.775032 4.641399 3.238269 5.040892 6.836289 3.284560 2.836602 1.086299 5.701497 7.708498 2.818468 4.152179 4.126948 5.137636 5.510409 5.108987 6.541727 3.993022 5.706544 7.105627 7.294062 0.000000 2.134617 4.321905 2.732201 5.617941 3.754891 4.488852 5.851804 9.591013 3.444825 3.805670 2.187067 3.430235 5.047784 6.960355 4.908810 1.107713 4.457652 7.480283 7.959153 8.872710 9.700695 5.503671 9.260064 11.182321 2.566768 3.083900 4.196469 3.013157 5.521689 0.000000 2.130751 4.093507 3.453527 6.263299 4.050919 5.622771 6.921081 10.075122 4.372771 4.543422 2.155866 4.229766 5.915614 7.626474 5.238062 1.108932 4.731002 8.041349 8.717528 9.448321 10.373042 6.680266 10.011669 11.855775 2.366628 2.540093 5.207408 4.004144 5.614373 1.809004 0.000000 4.237281 2.076484 2.781831 6.863169 5.464972 3.872674 5.989171 11.728382 3.614222 4.767979 3.374917 2.188043 5.780802 8.184175 6.630134 4.454290 1.105347 9.303096 8.534424 10.600646 10.892474 5.065540 9.923745 12.360552 4.128549 2.884455 2.558500 3.092511 7.486469 5.079313 5.213584 0.000000 4.044134 2.115793 3.464261 7.986367 6.597032 4.435846 6.832865 12.856244 4.429980 5.789694 4.173982 2.147817 6.786652 9.315551 7.812826 4.750339 1.112304 10.426663 9.661642 11.737038 12.034311 5.699380 11.052786 13.503971 5.154847 3.853332 2.407910 2.516267 8.721481 5.238331 5.647589 1.794499 0.000000 8.861480 9.867683 6.983017 2.683142 3.984640 6.629413 4.929736 2.667941 6.010900 4.610788 6.927265 8.374239 4.013119 2.183199 2.725711 7.419578 9.460538 1.096170 3.448757 2.176762 3.457696 6.135756 3.898602 4.733656 5.978199 7.739568 8.442045 8.748645 2.292048 6.963599 7.422622 9.292336 10.382572 0.000000 9.278888 9.270851 6.381649 2.709589 4.781813 4.782395 2.430094 5.339827 5.035277 4.179499 7.122057 7.363860 2.809327 2.176859 4.049690 8.171920 8.315931 3.443009 1.090805 3.942213 3.465943 3.662895 2.188215 4.743421 6.530767 7.766859 6.921656 8.077876 4.652979 7.848780 8.667856 7.874793 8.976234 4.348108 0.000000 7.280412 7.005462 4.448306 4.548549 5.198991 2.083434 2.091105 8.728943 3.341172 3.813064 5.805212 4.659222 3.252299 5.194782 5.482161 6.720044 5.711546 6.506965 4.894994 7.421894 7.229464 1.094492 6.046607 8.505133 5.869937 6.424724 3.789947 5.275475 6.535169 6.372721 7.629246 5.539552 5.984782 6.980741 4.028186 0.000000 11.658555 11.762008 8.846711 4.635520 6.895232 7.234532 4.815800 4.608943 7.499237 6.534895 9.502104 9.853495 5.158421 3.416020 5.870963 10.475105 10.822798 3.899780 2.163400 3.431421 2.161023 6.034059 1.096527 2.748331 8.814411 10.166295 9.389386 10.527315 6.122687 10.080248 10.880235 10.362435 11.472822 4.994944 2.507182 6.205361 0.000000 13.476015 13.960509 11.048359 6.295942 8.344587 9.937760 7.573523 2.899811 9.818612 8.547030 11.312911 12.295163 7.391492 4.887824 7.038956 12.101058 13.280450 4.232091 4.530901 2.890625 2.188085 8.923499 3.302002 1.109278 10.403940 11.995947 12.057089 12.877830 6.725087 11.690293 12.217604 12.856381 14.090999 4.997571 5.436861 9.332808 3.531903 0.000000 13.489306 13.831286 10.860971 6.284781 8.521678 9.413787 6.970283 3.989896 9.542808 8.426790 11.354342 11.969385 7.112604 4.866385 7.314332 12.204073 12.987708 4.638166 4.065105 3.475325 2.169933 8.250910 2.654626 1.102446 10.557473 12.059935 11.578329 12.574738 7.262529 11.749249 12.478437 12.558770 13.693576 5.604533 4.749404 8.467499 2.383445 1.780871 0.000000 13.337249 14.029157 10.969352 6.304212 8.443905 9.697850 7.302438 2.911663 9.697513 8.501762 11.347009 12.143033 7.272449 4.886780 7.187363 11.999242 13.279162 4.232221 4.521377 2.897618 2.187897 8.615922 3.287904 1.109494 10.515291 12.148643 11.834861 12.619070 7.014130 11.441797 12.199743 12.973985 14.025358 4.983266 5.414791 8.935009 3.509141 1.787952 1.780109 0.000000 0.987443 3.552168 4.015820 7.930208 5.904654 6.096683 7.944425 11.995508 5.210316 5.921639 3.329901 3.934836 7.252891 9.319882 7.160872 2.056485 4.294195 9.882295 10.264270 11.287498 12.104237 7.332396 11.605609 13.598153 4.141414 3.505727 4.912868 3.197021 7.719907 2.460800 2.385604 5.179218 4.821009 9.348880 10.052042 8.066222 12.384311 14.083407 14.141533 13.888977 0.000000 1.790029 1.003304 3.063820 7.687223 5.740425 5.158798 7.317670 12.283622 4.438316 5.463431 2.746379 2.529747 6.792481 9.121954 7.078086 2.756112 2.033138 9.963603 9.829911 11.366469 11.965140 6.507099 11.235811 13.480393 3.804575 2.282518 3.570221 2.377014 7.783638 3.577521 3.388146 2.855600 2.642190 9.648985 9.401511 7.150353 11.874636 13.957586 13.873445 13.945067 2.553659 0.000000 12.522151 13.438354 10.490532 5.810616 7.576889 9.708774 7.525425 1.014538 9.373504 8.018096 10.562111 11.819612 7.062710 4.559592 6.258577 11.090941 12.916057 3.365236 4.853598 2.107120 2.665001 8.870807 4.061588 2.536260 9.614042 11.343479 11.725757 12.238886 5.767203 10.586467 11.089047 12.652899 13.785956 3.679442 5.930646 9.447533 4.776690 2.363119 3.629908 2.361940 12.998611 13.275192 0.000000 11.182497 12.287674 9.424962 5.004507 6.396528 8.977007 7.056152 1.015399 8.439821 7.046639 9.322640 10.810256 6.332237 4.059382 5.126051 9.724491 11.904462 2.653645 4.844416 2.107015 3.379336 8.341549 4.542621 3.917821 8.346403 10.116639 10.851426 11.154876 4.494695 9.229684 9.625314 11.718271 12.825278 2.444654 5.918991 9.069963 5.499485 3.853047 5.005257 3.861934 11.597581 12.049368 1.742162 0.000000 C16H20N6O2 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 0 308.21019999999976 AuxInfo=1/0/N:24,23,19,11,12,16,17,18,22,15,21,14,20,10,9,13,8,6,7,5,3,4,1,2/E:(4,5)(6,7)(23,24)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:44OONNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6;s5s9;s3;s3;s4s7s10;s4;s4s5;s1s11;s2s12;s14;s14;s8s18;s20;s6s7;s19s21;s21;s11;s11;s12;s12;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;s24;s24;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049111 0.0914521 0.0834450 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= 17020 NPrTT= 87300 LenC2= 13520 LenP2D= 42142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1098.89160008494 -1098.61906711078 0.272532974165 -1099.08194233644 -0.462875225659 -1099.22067568849 -0.138733352047 -1099.22899875365 -0.008323065161 -1099.24244206342 -0.013443309776 -1099.24506711611 -0.002625052688 -1099.24517745777 -0.000110341658 -1099.24520500058 -0.000027542811 -1099.24545605089 -0.000251050308 -1099.24546087073 -0.000004819842 -1099.24545864347 0.000002227260 -1099.24546239793 -0.000003754464 -1099.24546252122 -0.000000123285 -1099.24546252879 -0.000000007573 -1099.24546252950 -0.000000000712 -1099.24546252957 -0.000000000066 -1099.24546252954 0.000000000027 -1099.24546253 18 1.094111167664e+03 -6.521920733893e+03 2.349325660495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 8.32D+02 1.60D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.13D+02 2.52D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 7.55D-01 5.55D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.42D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 7.56D-08 2.29D-05. 13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.25D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.12D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.987 6.202 227.142 -0.622 -3.339 121.702 640.927 5.344 476.291 4.289 -19.417 203.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7755.500S Tue Mar 6 02:38:42 2018 -18.78775 -18.72115 -14.07126 -14.03252 -14.01410 -14.00450 -13.99289 -13.98801 -9.98700 -9.97266 -9.96688 -9.96163 -9.95544 -9.95441 -9.95412 -9.93749 -9.92742 -9.92377 -9.91592 -9.91210 -9.90694 -9.90279 -9.90131 -9.89267 -0.95500 -0.94897 -0.90198 -0.89117 -0.86601 -0.84898 -0.83323 -0.79449 -0.76149 -0.70994 -0.70145 -0.69539 -0.66817 -0.66007 -0.63536 -0.60631 -0.59228 -0.57528 -0.56657 -0.55336 -0.54725 -0.52182 -0.50227 -0.48526 -0.48357 -0.47522 -0.46130 -0.45000 -0.43702 -0.42752 -0.42183 -0.41553 -0.40784 -0.40515 -0.39757 -0.39027 -0.38583 -0.38315 -0.38107 -0.37363 -0.36550 -0.35582 -0.34851 -0.34427 -0.33796 -0.33121 -0.32546 -0.32127 -0.31391 -0.31060 -0.30129 -0.28319 -0.25598 -0.25249 -0.24816 -0.24337 -0.23645 -0.22498 -0.20944 -0.19467 -0.19276 -0.17680 -0.17434 -0.06172 -0.04345 -0.03003 -0.01793 0.00591 0.01623 0.04627 0.07552 0.08564 0.08994 0.09684 0.09775 0.10231 0.10458 0.10651 0.11216 0.11618 0.12012 0.12497 0.12719 0.12943 0.13795 0.14379 0.14878 0.15509 0.16410 0.16621 0.17080 0.17221 0.17424 0.17806 0.18457 0.19897 0.20047 0.20664 0.21250 0.21282 0.21816 0.22053 0.23158 0.23872 0.24414 0.24601 0.25074 0.25332 0.25649 0.26556 0.26736 0.27771 0.28425 0.28831 0.29367 0.29504 0.30336 0.30945 0.31362 0.31501 0.32139 0.32278 0.32762 0.33737 0.33951 0.34677 0.35009 0.36118 0.36475 0.36879 0.37171 0.37915 0.38239 0.38492 0.39861 0.40012 0.40726 0.40961 0.41504 0.41788 0.42164 0.42728 0.43146 0.43660 0.43926 0.44707 0.45218 0.46598 0.47512 0.49360 0.49931 0.50941 0.51674 0.53066 0.53763 0.54208 0.54588 0.56646 0.57879 0.59016 0.61046 0.62499 0.63121 0.63453 0.64776 0.65764 0.66126 0.67393 0.68598 0.69291 0.70119 0.71366 0.73008 0.74028 0.74558 0.75839 0.78330 0.79059 0.80690 0.81726 0.82782 0.83856 0.84564 0.85773 0.87161 0.88175 0.88970 0.90045 0.92842 0.93991 0.94285 0.95885 0.96797 0.97006 0.98525 0.99146 1.00754 1.01757 1.03403 1.03626 1.04417 1.05816 1.06743 1.07365 1.08011 1.09136 1.09858 1.11474 1.12864 1.14791 1.15852 1.17698 1.18709 1.20031 1.21020 1.21629 1.24655 1.26350 1.28010 1.28796 1.30374 1.33874 1.39428 1.42078 1.44148 1.45687 1.46764 1.48826 1.51757 1.57696 1.61470 1.76771 22.29813 22.38439 22.46648 22.49050 22.50518 22.51581 22.55258 22.58904 22.60665 22.61821 22.62228 22.64657 22.67739 22.71230 22.72872 22.79241 31.48331 31.49754 31.50559 31.53602 31.56455 31.59110 41.44544 41.54750 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 O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.508122 -0.467237 -0.131951 -0.271280 -0.095611 -0.117753 -0.040658 -0.707447 0.236600 -0.090959 -0.444661 -0.433409 0.095316 0.509771 -0.266806 -0.288307 -0.290659 -0.590041 -0.402954 0.354400 0.325839 -0.391936 -0.398710 -0.844462 0.296098 0.284837 0.281528 0.237795 0.269040 0.218693 0.211717 0.209715 0.191180 0.226746 0.292264 0.242048 0.228662 0.225486 0.242006 0.225506 0.368243 0.377436 0.326290 0.305747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N N N C C C C C C C C C C C C C C C C -0.139879 -0.089802 -0.131951 -0.271280 -0.095611 -0.117753 -0.040658 -0.075409 0.236600 -0.090959 0.136274 0.085915 0.095316 0.509771 0.002234 0.142103 0.110237 -0.363294 -0.110690 0.354400 0.325839 -0.149889 -0.170049 -0.151463 0.00000 -1.82622409e+00 -2.05995403e+00 -1.05785747e+00 3.90987004e+02 6.20189573e+00 2.27142056e+02 -6.22195913e-01 -3.33895321e+00 1.21701791e+02 -6.9900 -0.0005 -0.0002 0.0004 3.0272 5.3006 13.7523 22.4909 35.6585 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 13.6031 22.3417 35.6279 46.5684 62.8941 98.0500 118.5047 124.6067 147.2051 158.6104 164.3190 180.5246 209.3354 211.0199 228.8724 243.9456 250.1345 273.9829 284.2063 292.6783 303.2151 307.7511 333.6893 354.6600 365.7151 395.6580 416.7021 451.2204 452.8054 468.2108 514.9881 529.5100 542.3508 555.1238 584.7178 600.7617 618.9398 643.8981 660.0618 666.2077 678.8914 688.6553 717.8064 747.8571 781.3509 782.2246 806.5707 812.2264 842.0181 850.9193 853.5951 880.5921 888.4960 905.9628 928.5396 942.8131 972.6489 986.1839 993.8690 1015.6369 1034.2465 1042.7194 1060.5037 1068.2705 1078.6301 1099.0420 1104.6501 1152.4923 1165.9159 1170.6524 1207.7344 1210.0904 1212.9719 1219.6840 1239.8768 1259.2897 1267.0774 1295.4443 1297.4848 1315.6149 1321.3892 1341.5989 1349.0478 1367.6064 1373.0238 1382.7728 1390.6492 1392.1299 1399.0119 1411.6255 1422.5126 1433.5704 1452.3089 1462.7907 1466.9645 1473.3926 1473.6710 1476.6806 1479.6980 1482.8539 1518.7923 1522.1726 1569.8863 1593.8706 1629.5285 1643.8360 2943.4509 2950.0325 2970.7629 2995.0647 3001.3623 3016.3037 3037.8578 3043.5597 3065.8240 3078.0583 3086.0064 3130.2568 3132.6248 3155.1006 3195.9318 3244.3827 3320.9184 3574.1635 3596.4692 3713.7447 5.1394 4.1322 4.8811 5.0343 5.0211 5.0744 3.5748 5.1053 3.6806 4.4320 4.4600 1.0719 4.1680 6.0603 4.4462 1.7367 2.0957 3.8642 4.4371 3.5339 2.6354 3.3339 1.3588 2.5269 3.7393 1.3207 2.3768 2.9050 3.5119 3.3391 2.9917 5.2852 2.7410 3.7557 5.2797 4.6971 4.6655 5.1094 5.8696 7.0193 3.5315 1.2686 2.4866 4.4109 4.2593 4.6525 1.5304 1.5530 4.3353 2.6561 2.3014 6.3199 2.7078 2.4042 1.4262 1.3485 2.2995 1.8940 2.1374 2.6609 2.4142 1.5120 2.3509 1.7249 2.2941 3.4791 2.7970 1.5034 4.6431 1.9515 2.2947 1.1635 1.3150 1.6616 1.6708 2.2869 1.5463 3.4296 1.5838 2.3954 1.6566 4.1782 1.3055 2.1422 1.6686 1.6689 1.9199 1.4382 2.0269 1.3849 1.1858 3.2827 2.9611 1.1131 1.1134 2.1457 1.1608 1.1674 1.1458 1.2651 4.7590 4.5158 7.3404 6.9472 2.6224 1.5908 1.0687 1.0396 1.0566 1.0650 1.0633 1.0974 1.1057 1.0940 1.1057 1.0977 1.0951 1.0905 1.0910 1.0917 1.0948 1.0977 1.0690 1.0450 1.0667 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