Gaussian 09 GINC-KIMIK2068 CBGUSER 000053106 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19461.inp" -scrdir="/scratch/" chk=000053106.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053106 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 2 4 7 8 25 9 17 18 5 11 6 12 7 10 22 9 23 24 26 27 15 16 13 28 14 29 14 30 31 19 32 20 33 34 35 36 37 38 39 21 40 21 41 42 1.4189 1.3767 1.369 1.4653 1.0197 1.4589 1.4636 1.4637 1.3965 1.3995 1.423 1.4091 1.3759 1.4349 1.083 1.5258 1.0946 1.0974 1.0978 1.0986 1.3956 1.3954 1.3978 1.0848 1.3997 1.0864 1.3935 1.087 1.0868 1.3949 1.0876 1.395 1.0876 1.0971 1.0942 1.0963 1.0961 1.0958 1.0957 1.3948 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 8 9 9 17 1 1 5 4 4 6 5 5 7 1 1 6 2 2 2 9 9 23 3 3 3 8 8 26 6 6 15 4 4 13 5 5 14 11 11 14 12 12 13 10 10 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 8 25 25 17 18 18 5 11 11 6 12 12 7 10 10 6 22 22 9 23 24 23 24 24 8 26 27 26 27 27 15 16 16 13 28 28 14 29 29 14 30 30 13 31 31 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 21 41 41 20 42 42 125.5694 124.2469 110.1837 111.8235 112.7426 109.8424 110.5924 110.5937 110.3188 107.1053 130.2267 122.668 107.0727 118.7681 134.1592 107.7084 129.9204 122.3712 107.9299 120.8879 131.1822 110.1675 106.8672 110.4942 111.8871 109.3398 108.046 110.163 109.55 110.9871 108.7985 110.1042 107.1643 120.046 120.0489 119.9051 117.5451 121.8079 120.647 119.1948 120.9358 119.8694 121.0399 119.4064 119.5537 120.7842 119.5175 119.6983 120.0519 120.9095 119.0386 120.0485 120.9151 119.0364 110.2965 111.9777 112.6079 104.585 107.4497 109.5258 112.1693 110.571 110.6152 108.368 108.3945 106.5224 119.9929 120.0102 119.9969 119.9926 120.0165 119.9909 120.009 119.9986 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 2 2 7 7 2 2 4 4 1 1 1 25 25 25 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 1 1 11 11 1 1 5 5 4 4 12 12 4 4 6 6 5 5 10 10 5 5 7 7 2 2 2 23 23 23 24 24 24 6 6 16 16 6 6 15 15 4 4 28 28 5 5 29 29 11 11 30 30 10 10 32 32 10 10 33 33 15 15 40 40 16 16 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 2 2 2 2 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 25 8 25 5 11 5 11 6 22 6 22 9 23 24 9 23 24 8 26 27 8 26 27 34 35 36 34 35 36 37 38 39 37 38 39 6 12 6 12 13 28 13 28 7 10 7 10 14 29 14 29 1 22 1 22 15 16 15 16 3 26 27 3 26 27 3 26 27 19 32 19 32 20 33 20 33 14 30 14 30 13 31 13 31 12 31 12 31 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42 -86.9719 148.6728 92.9955 -31.3598 179.9834 -0.0351 0.0121 179.9936 -179.981 -0.025 -0.0092 179.9467 174.5083 -63.7334 53.5831 -59.5314 62.2269 179.5434 -58.4457 -178.0937 63.7657 179.0445 59.3965 -58.7441 -169.9237 74.0499 -49.9009 -47.2535 -163.2799 72.7693 62.3358 -58.7532 -176.5101 -60.3336 178.5773 60.8205 -0.0101 179.9959 -179.9934 0.0127 -179.9891 -0.0308 -0.0101 179.9482 0.0047 -179.9371 179.9974 0.0555 -0.0038 179.9943 -179.9958 0.0023 0.0026 -179.9471 179.9498 0.0 -90.069 89.9233 89.9966 -90.011 179.2471 -60.6499 56.5157 60.5182 -179.3789 -62.2132 -59.139 60.964 178.1297 179.9934 0.0365 0.001 -179.9559 -179.9842 -0.0303 0.0082 179.9621 -0.0011 179.9986 -179.9599 0.0398 -0.007 179.9986 179.9948 0.0004 0.0096 -179.9961 -179.9902 0.0042 -0.0044 -179.9846 179.9533 -0.0269 -0.0141 179.982 -179.9688 0.0273 -0.0015 -179.9879 179.9787 -0.0077 0.0107 179.9972 -179.9854 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12043 LenP2D= 37813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.74D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00511 0.00592 0.00697 0.00749 0.00860 0.00972 0.01653 0.01812 0.01949 0.01974 0.02021 0.02051 0.02065 0.02085 0.02110 0.02132 0.02137 0.02140 0.02151 0.02154 0.02157 0.02157 0.02159 0.02160 0.02168 0.02230 0.02374 0.02528 0.02599 0.03447 0.04635 0.04967 0.05639 0.05685 0.07072 0.07203 0.07348 0.07572 0.08891 0.09417 0.12586 0.12833 0.13261 0.15359 0.15825 0.15937 0.15969 0.15990 0.15998 0.15999 0.16000 0.16006 0.16021 0.16035 0.16089 0.16104 0.16213 0.16572 0.16721 0.18083 0.19653 0.21975 0.22006 0.22009 0.22364 0.22429 0.22659 0.23251 0.23808 0.24334 0.24657 0.25093 0.25248 0.26704 0.27620 0.30295 0.33147 0.33672 0.33935 0.34015 0.34078 0.34132 0.34153 0.34183 0.34255 0.34451 0.34884 0.35107 0.35170 0.35183 0.35226 0.35268 0.35278 0.35312 0.35419 0.35482 0.35773 0.36516 0.37513 0.39020 0.39322 0.39896 0.40770 0.41426 0.41923 0.42203 0.43231 0.44109 0.44206 0.45208 0.45788 0.46030 0.46420 0.46494 0.46498 0.46730 0.47430 0.50337 0.51210 RFO step: Lambda=-2.34914803D-09. 1 2 0.00072678 0.00000039 0.00000024 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.67388 2.65307 2.65585 2.81498 1.94794 2.79603 2.79181 2.79304 2.71923 2.66393 2.76492 2.68714 2.64556 2.78954 2.05793 2.91440 2.10356 2.08284 2.08711 2.12497 2.69231 2.69165 2.66240 2.06707 2.66161 2.06850 2.69665 2.07092 2.07080 2.66553 2.07238 2.66668 2.06928 2.08699 2.08506 2.11801 2.11642 2.08641 2.08782 2.67418 2.07154 2.67248 2.07138 2.07048 2.15303 2.22403 1.90489 2.00425 1.92824 1.97492 1.97830 1.96541 1.94841 1.87155 2.26037 2.15102 1.87620 2.06248 2.34367 1.85547 2.23917 2.18853 1.91665 2.10709 2.25833 1.89599 1.96514 1.88750 1.93180 1.90682 1.87542 1.95577 1.89857 1.94971 1.88191 1.91338 1.86072 2.11088 2.11506 2.05714 2.04465 2.10379 2.13472 2.07918 2.10814 2.09567 2.11184 2.08715 2.08415 2.11692 2.08612 2.08013 2.11415 2.07968 2.08902 2.11206 2.08396 2.08638 1.91150 1.92983 1.97076 1.87740 1.88533 1.88616 1.98123 1.91631 1.91022 1.88808 1.88153 1.88378 2.09998 2.08936 2.09374 2.10211 2.08735 2.09367 2.08088 2.10077 2.10153 -1.93225 2.09164 1.14984 -1.10945 3.09658 -0.06863 0.00500 3.12298 -3.09091 0.00451 -0.00192 3.09350 3.00375 -1.13339 0.93607 -1.04341 1.10264 -3.11108 -1.34814 2.85600 0.80676 2.70213 0.62309 -1.42615 3.05255 0.98669 -1.12901 -0.98893 -3.05480 1.11269 1.13203 -0.98356 -3.04834 -1.11650 3.05108 0.98631 -0.00610 3.09777 -3.12591 -0.02203 -3.11040 0.02337 0.00422 3.13799 0.00493 -3.13332 -3.09021 0.05472 0.02191 -3.09864 3.11325 -0.00730 -0.00191 -3.09215 3.13646 0.04623 -2.56985 0.58770 0.57568 -2.54996 3.07323 -1.12113 0.89804 0.90723 2.99605 -1.26796 -1.15451 0.93431 2.95348 -3.11913 0.05032 0.00702 -3.10672 3.12746 0.02869 0.00135 -3.09742 0.01340 -3.13955 -3.12023 0.01001 -0.00530 -3.14096 3.11541 -0.02026 -0.01314 3.12255 3.13979 -0.00771 -0.01166 -3.13798 3.10193 -0.02439 -0.00515 -3.13572 3.09356 -0.03701 0.00769 -3.13293 3.13398 -0.00664 0.00061 3.14123 3.13115 -0.01142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00007 -0.00003 0.00002 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00007 -0.00007 -0.00006 0.00000 0.00001 0.00013 0.00010 0.00011 0.00011 0.00008 0.00009 0.00011 0.00008 0.00009 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00003 -0.00001 0.00008 -0.00003 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00008 0.00023 0.00032 0.00023 0.00026 0.00003 0.00005 -0.00026 -0.00020 -0.00004 0.00002 0.00013 0.00014 0.00015 0.00002 0.00003 0.00004 0.00057 0.00061 0.00061 0.00045 0.00049 0.00049 0.00016 0.00020 0.00016 0.00024 0.00027 0.00024 -0.00001 -0.00001 0.00000 -0.00015 -0.00014 -0.00013 0.00000 0.00004 -0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00007 -0.00007 0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00004 -0.00003 -0.00005 -0.00011 -0.00008 -0.00007 0.00002 0.00003 0.00066 0.00059 0.00061 0.00067 0.00060 0.00062 0.00063 0.00056 0.00058 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 2.67391 2.65306 2.65585 2.81499 1.94794 2.79603 2.79178 2.79303 2.71924 2.66393 2.76490 2.68714 2.64557 2.78957 2.05793 2.91441 2.10356 2.08284 2.08711 2.12497 2.69230 2.69164 2.66240 2.06707 2.66161 2.06850 2.69664 2.07092 2.07080 2.66553 2.07238 2.66669 2.06928 2.08699 2.08507 2.11801 2.11642 2.08642 2.08782 2.67419 2.07154 2.67248 2.07138 2.07048 2.15303 2.22403 1.90489 2.00420 1.92821 1.97491 1.97838 1.96538 1.94846 1.87154 2.26039 2.15101 1.87620 2.06249 2.34366 1.85547 2.23922 2.18849 1.91664 2.10711 2.25832 1.89600 1.96511 1.88748 1.93182 1.90680 1.87545 1.95580 1.89851 1.94973 1.88190 1.91338 1.86074 2.11088 2.11505 2.05715 2.04465 2.10379 2.13471 2.07918 2.10815 2.09567 2.11184 2.08714 2.08416 2.11691 2.08611 2.08015 2.11414 2.07971 2.08900 2.11206 2.08398 2.08636 1.91148 1.92984 1.97081 1.87738 1.88532 1.88616 1.98126 1.91631 1.91022 1.88806 1.88152 1.88377 2.09998 2.08936 2.09374 2.10211 2.08735 2.09368 2.08088 2.10077 2.10153 -1.93227 2.09172 1.15006 -1.10913 3.09682 -0.06837 0.00503 3.12303 -3.09117 0.00431 -0.00196 3.09352 3.00387 -1.13325 0.93622 -1.04339 1.10267 -3.11104 -1.34757 2.85660 0.80737 2.70258 0.62357 -1.42567 3.05272 0.98688 -1.12885 -0.98869 -3.05453 1.11293 1.13202 -0.98357 -3.04834 -1.11665 3.05094 0.98618 -0.00610 3.09781 -3.12593 -0.02202 -3.11044 0.02333 0.00420 3.13798 0.00491 -3.13325 -3.09029 0.05474 0.02190 -3.09869 3.11329 -0.00730 -0.00187 -3.09217 3.13641 0.04611 -2.56993 0.58762 0.57570 -2.54993 3.07389 -1.12053 0.89866 0.90789 2.99666 -1.26734 -1.15389 0.93488 2.95407 -3.11910 0.05035 0.00704 -3.10669 3.12743 0.02865 0.00132 -3.09745 0.01339 -3.13955 -3.12024 0.01001 -0.00531 -3.14098 3.11544 -0.02023 -0.01312 3.12257 3.13980 -0.00770 -0.01166 -3.13797 3.10193 -0.02438 -0.00513 -3.13571 3.09359 -0.03699 0.00768 -3.13294 3.13396 -0.00666 0.00061 3.14123 3.13115 -0.01141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.004808 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.810687e-10 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 2 4 7 8 25 9 17 18 5 11 6 12 7 10 22 9 23 24 26 27 15 16 13 28 14 29 14 30 31 19 32 20 33 34 35 36 37 38 39 21 40 21 41 42 1.415 1.4039 1.4054 1.4896 1.0308 1.4796 1.4774 1.478 1.439 1.4097 1.4631 1.422 1.4 1.4762 1.089 1.5422 1.1132 1.1022 1.1044 1.1245 1.4247 1.4244 1.4089 1.0938 1.4085 1.0946 1.427 1.0959 1.0958 1.4105 1.0967 1.4111 1.095 1.1044 1.1034 1.1208 1.12 1.1041 1.1048 1.4151 1.0962 1.4142 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 8 9 9 17 1 1 5 4 4 6 5 5 7 1 1 6 2 2 2 9 9 23 3 3 3 8 8 26 6 6 15 4 4 13 5 5 14 11 11 14 12 12 13 10 10 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 8 25 25 17 18 18 5 11 11 6 12 12 7 10 10 6 22 22 9 23 24 23 24 24 8 26 27 26 27 27 15 16 16 13 28 28 14 29 29 14 30 30 13 31 31 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 21 41 41 20 42 42 123.3595 127.4273 109.142 114.8352 110.4803 113.1547 113.3481 112.6097 111.6355 107.2317 129.5099 123.2443 107.4984 118.1716 134.2821 106.3107 128.2952 125.3938 109.816 120.7273 129.3928 108.6323 112.594 108.1458 110.6841 109.2526 107.4537 112.0576 108.78 111.7103 107.8255 109.6284 106.6114 120.9447 121.184 117.8652 117.1496 120.5382 122.3106 119.1283 120.7875 120.0733 120.9993 119.5847 119.4129 121.2905 119.5259 119.1828 121.1317 119.1572 119.692 121.0121 119.4021 119.5407 109.5206 110.5709 112.9164 107.5673 108.0216 108.0692 113.516 109.7965 109.4477 108.179 107.8037 107.9325 120.3201 119.7116 119.9624 120.4422 119.5964 119.9583 119.2255 120.3654 120.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 2 2 7 7 2 2 4 4 1 1 1 25 25 25 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 1 1 11 11 1 1 5 5 4 4 12 12 4 4 6 6 5 5 10 10 5 5 7 7 2 2 2 23 23 23 24 24 24 6 6 16 16 6 6 15 15 4 4 28 28 5 5 29 29 11 11 30 30 10 10 32 32 10 10 33 33 15 15 40 40 16 16 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 2 2 2 2 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 25 8 25 5 11 5 11 6 22 6 22 9 23 24 9 23 24 8 26 27 8 26 27 34 35 36 34 35 36 37 38 39 37 38 39 6 12 6 12 13 28 13 28 7 10 7 10 14 29 14 29 1 22 1 22 15 16 15 16 3 26 27 3 26 27 3 26 27 19 32 19 32 20 33 20 33 14 30 14 30 13 31 13 31 12 31 12 31 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 -110.7097 119.8424 65.8809 -63.5671 177.4212 -3.932 0.2867 178.9335 -177.0961 0.2584 -0.1101 177.2445 172.102 -64.9385 53.6329 -59.7827 63.1767 -178.2519 -77.2427 163.6366 46.2239 154.8208 35.7002 -81.7125 174.8985 56.5331 -64.6875 -56.6616 -175.027 63.7524 64.8608 -56.354 -174.6569 -63.9709 174.8143 56.5114 -0.3497 177.4893 -179.1014 -1.2624 -178.2131 1.339 0.2416 179.7936 0.2826 -179.5258 -177.0561 3.1355 1.2552 -177.5392 178.3759 -0.4185 -0.1097 -177.1669 179.7058 2.6486 -147.2416 33.6725 32.984 -146.1019 176.0832 -64.2359 51.4542 51.9802 171.6612 -72.6488 -66.1488 53.5322 169.2222 -178.713 2.8828 0.4023 -178.0018 179.1905 1.644 0.0774 -177.4691 0.7675 -179.8827 -178.776 0.5738 -0.3035 -179.964 178.4996 -1.1609 -0.7527 178.9089 179.8964 -0.4419 -0.6679 -179.7931 177.7278 -1.3974 -0.295 -179.6637 177.2481 -2.1205 0.4407 -179.5036 179.5637 -0.3807 0.0351 179.9794 179.4014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 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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 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 1.15911 0.83103 0.82802 0.67918 0.93480 1.01476 1.15101 0.08920 0.10914 0.36195 1.15935 0.83093 0.83719 0.79271 0.85967 1.18955 0.98329 0.10997 0.32973 0.17190 1.15939 0.83090 0.83681 0.72330 0.90125 1.06216 1.05815 0.03935 0.20610 0.22511 1.17423 0.81381 0.76133 0.26214 0.92932 0.86191 0.85055 -0.03751 -0.05039 0.16008 1.17423 0.81378 0.75056 0.43600 0.90753 0.92031 0.83879 -0.10097 -0.05354 0.18005 1.17414 0.81380 0.74288 0.39669 0.91976 0.90569 0.86126 -0.10620 -0.13753 0.22007 1.17428 0.81403 0.75385 0.48842 0.86121 0.91072 0.86473 0.09619 0.23291 0.25596 1.17428 0.81414 0.73430 0.63402 0.85683 0.94750 0.85313 0.05690 0.25075 0.10699 1.17429 0.81414 0.73409 0.60829 0.85712 0.94477 0.85278 0.06368 0.22223 0.10737 1.17427 0.81377 0.75594 0.41714 0.90908 0.82139 0.91305 -0.07894 0.10717 -0.14924 1.17430 0.81408 0.74751 0.52336 0.93888 0.90111 0.80805 0.18285 0.05355 0.23176 1.17434 0.81399 0.74955 0.55477 0.93561 0.90601 0.78706 0.20798 0.06880 0.22769 1.17436 0.81413 0.75308 0.51833 0.91509 0.92317 0.79041 0.00223 0.11516 0.21769 1.17435 0.81414 0.75254 0.50638 0.91275 0.92069 0.79934 0.01773 0.11145 0.24309 1.17437 0.81394 0.75378 0.53797 0.89651 0.81310 0.91978 0.07494 0.22332 0.21625 1.17437 0.81394 0.75382 0.53651 0.90797 0.80798 0.91368 0.15499 0.18295 0.17698 1.17424 0.81431 0.73476 0.68676 0.94546 0.83226 0.92515 0.22342 0.12221 0.20031 1.17426 0.81429 0.73666 0.67245 0.81567 0.94878 0.93393 0.09840 0.22157 0.21660 1.17438 0.81411 0.75608 0.50208 0.90648 0.80467 0.91415 0.10174 0.15997 0.09207 1.17438 0.81411 0.75598 0.50249 0.89750 0.80983 0.91790 0.01265 0.20884 0.13285 1.17438 0.81414 0.75496 0.51763 0.91275 0.81222 0.90083 0.15369 0.20469 0.00678 0.51650 0.20653 0.52551 0.24357 0.51550 0.22141 0.50722 0.22511 0.51723 0.23095 0.52015 0.32040 0.51793 0.22972 0.51928 0.23626 0.52043 0.25387 0.52046 0.25345 0.51906 0.22901 0.51921 0.23013 0.51611 0.25841 0.51885 0.23473 0.51759 0.29034 0.51820 0.29045 0.51689 0.25146 0.51654 0.25180 0.52115 0.24861 0.52115 0.24884 0.52095 0.24732 2.2143 3.0639 -0.7965 3.8633 -109.3294 -119.9569 -123.3987 4.8686 -3.7653 -1.3761 8.2323 -2.3952 -5.8371 4.8686 -3.7653 -1.3761 -28.3042 -41.9788 -6.9000 -4.0077 42.4507 -21.3170 -33.4708 13.3821 15.4874 -1.4882 -8132.6055 -2536.2340 -587.1021 -83.0858 -3.5169 -62.9107 -44.3468 2.2003 12.7510 -1788.8763 -1540.2113 -538.8066 51.5364 -34.9345 -24.3931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414956 0.000000 4.944491 3.789416 0.000000 1.403944 2.481511 5.900305 0.000000 2.288794 3.651573 6.998445 1.438955 0.000000 2.295453 3.668879 6.843948 2.340395 1.463135 0.000000 1.405417 2.528728 5.630201 2.289165 2.291552 1.399968 0.000000 2.447781 1.489622 2.506304 3.497805 4.538850 4.388181 3.196829 0.000000 3.760498 2.462813 1.479594 4.707266 5.910195 5.866136 4.639279 1.542236 0.000000 3.720060 5.036368 7.984088 3.782169 2.645139 1.476162 2.555946 5.620339 7.125535 0.000000 2.544910 3.081300 6.181091 1.409690 2.506369 3.695764 3.668780 4.065656 4.952423 5.084778 0.000000 3.620717 4.900987 8.191882 2.454515 1.421975 2.658573 3.700160 5.797431 7.103565 3.374195 2.884183 0.000000 3.759924 4.473512 7.489143 2.405146 2.841881 4.273011 4.646165 5.412635 6.315116 5.460608 1.408879 2.471410 0.000000 4.171295 5.213329 8.390326 2.787312 2.440402 3.870238 4.656036 6.143646 7.260006 4.757946 2.468234 1.408461 1.427003 0.000000 4.432419 5.582397 8.397170 4.808532 3.857191 2.524226 3.094204 6.142766 7.578693 1.424707 6.166410 4.671326 6.669991 6.036171 0.000000 4.772194 6.132336 8.936713 4.530388 3.195526 2.526904 3.774078 6.621959 8.155445 1.424360 5.665687 3.398217 5.741672 4.773989 2.440399 0.000000 5.497035 4.430798 1.477360 6.655335 7.601152 7.167006 5.874146 3.165239 2.470709 8.129817 7.175133 8.901162 8.520484 9.291456 8.310190 9.154945 0.000000 6.140155 4.898504 1.478015 6.957618 8.162617 8.160180 6.975225 3.786243 2.460734 9.364825 6.993504 9.268676 8.247053 9.291779 9.826552 10.290657 2.444848 0.000000 5.827003 6.972965 9.620984 6.142312 5.070444 3.821368 4.477662 7.451275 8.890872 2.469283 7.475340 5.673878 7.860659 7.073315 1.410536 2.820190 9.433155 11.072863 0.000000 6.090230 7.422034 10.099901 5.926548 4.585661 3.822770 4.972990 7.854319 9.390667 2.468055 7.066942 4.678413 7.087784 6.028877 2.817753 1.411146 10.190328 11.491180 2.440658 0.000000 6.543527 7.794566 10.418708 6.622884 5.374623 4.337611 5.267223 8.227243 9.728446 2.861551 7.873421 5.684547 8.049911 7.077675 2.451026 2.452270 10.325096 11.858454 1.415117 1.414217 0.000000 2.173747 2.828023 5.401345 3.314046 3.361692 2.254095 1.089009 3.195241 4.558861 2.968563 4.646778 4.754082 5.702873 5.744147 3.055257 4.263161 5.374226 6.816860 4.354885 5.275309 5.322566 0.000000 2.809839 2.175370 2.722349 4.039970 4.817830 4.323920 3.055781 1.113157 2.197812 5.346792 4.869502 6.163427 6.177310 6.724403 5.678179 6.394344 2.844620 4.171900 6.903957 7.508156 7.739929 2.704445 0.000000 2.653704 2.111035 2.804868 3.355902 4.339910 4.370293 3.427804 1.102194 2.171248 5.599111 3.801232 5.467150 5.024708 5.735836 6.327721 6.401703 3.678203 3.968682 7.598911 7.664385 8.202571 3.629084 1.786040 0.000000 2.021213 1.030803 4.073226 3.150384 4.221073 4.079298 2.852065 2.118749 2.709400 5.355025 3.759234 5.488611 5.127519 5.845399 5.674216 6.582794 4.502210 5.138343 7.056381 7.806664 8.021051 2.927272 2.543619 2.998213 0.000000 3.987668 2.712876 2.112151 4.649122 5.976454 6.197166 5.099206 2.154331 1.104449 7.556122 4.571941 7.025388 5.868912 6.965749 8.153992 8.511393 3.393296 2.532600 9.505389 9.816472 10.272399 5.228436 3.086367 2.433547 3.078583 0.000000 4.025743 2.644116 2.164388 5.085074 6.286176 6.152231 4.841574 2.192732 1.124485 7.385591 5.377077 7.526107 6.774475 7.719559 7.675170 8.540057 2.669481 2.934685 8.992001 9.743400 9.954412 4.648679 2.626615 3.095765 2.440927 1.787277 0.000000 2.862267 2.863936 5.608623 2.179617 3.491398 4.514838 4.190772 3.777821 4.347907 5.961665 1.093848 3.977784 2.197478 3.472270 6.949272 6.643984 6.715591 6.254131 8.304284 8.050061 8.797280 5.034898 4.740845 3.587116 3.497831 3.791165 4.749797 0.000000 4.481623 5.831449 9.097277 3.458451 2.193985 3.005721 4.274937 6.683704 8.055092 3.223009 3.978316 1.094602 3.460296 2.174174 4.491793 2.873969 9.721285 10.229297 5.266365 3.972254 5.059618 5.246665 6.930899 6.352516 6.374750 8.043144 8.468050 5.071873 0.000000 4.691089 5.205711 7.967488 3.405457 3.937515 5.367198 5.682899 6.098403 6.812262 6.549986 2.170355 3.454008 1.095883 2.184785 7.759862 6.778824 9.110289 8.558898 8.942325 8.103347 9.101637 6.719456 6.961817 5.676586 5.839876 6.209920 7.280503 2.534777 4.350816 0.000000 5.265942 6.297849 9.412694 3.882922 3.434240 4.803321 5.698132 7.212454 8.300989 5.508018 3.450178 2.169291 2.182225 1.095819 6.790933 5.305584 10.349289 10.266688 7.705852 6.431111 7.556222 6.782024 7.801836 6.757879 6.921135 7.952915 8.776028 4.368526 2.497093 2.499521 0.000000 4.150755 5.125276 7.931786 4.772526 4.096086 2.736060 2.836271 5.738327 7.072969 2.180570 6.139766 5.102640 6.819912 6.379237 1.096657 3.435470 7.759550 9.351536 2.173642 3.914020 3.441571 2.557403 5.233897 6.107758 5.039405 7.707117 7.029150 6.797235 5.108876 7.895593 7.221718 0.000000 4.771717 6.135260 8.886874 4.271146 2.931326 2.743906 4.035810 6.595382 8.112707 2.181577 5.226868 2.827158 5.127190 4.090327 3.435507 1.095015 9.262068 10.170492 3.914495 2.171201 3.439553 4.702405 6.509889 6.214302 6.721661 8.349237 8.607067 6.241546 2.272710 6.107621 4.537382 4.344918 0.000000 6.434811 5.435132 2.119582 7.548409 8.445368 7.991416 6.751679 4.078948 3.415264 8.882875 8.052921 9.718466 9.358520 10.111528 9.065289 9.827877 1.104385 2.667884 10.116641 10.811153 10.951744 6.229228 3.713283 4.398322 5.578024 4.214841 3.720641 7.600532 10.512000 9.927493 11.149345 8.569639 9.911260 0.000000 4.952769 4.087209 2.132022 6.187412 6.977325 6.382638 5.102940 2.844451 2.715566 7.231096 6.900937 8.319392 8.231485 8.856606 7.337433 8.262523 1.103367 3.404488 8.410765 9.234204 9.309350 4.494387 2.168520 3.398139 4.169979 3.767845 2.923687 6.599956 9.063663 8.930483 9.925715 6.801911 8.443552 1.781196 0.000000 5.910526 4.741842 2.174466 7.129328 8.121725 7.659998 6.300726 3.721107 2.821837 8.630433 7.633149 9.452335 9.019449 9.834493 8.690450 9.757627 1.120801 2.782829 9.822924 10.783154 10.821486 5.739993 3.437443 4.439667 4.573015 3.716562 2.559536 7.111435 10.288420 9.592417 10.907651 8.020588 9.936752 1.800485 1.800208 0.000000 6.568327 5.223980 2.181696 7.440698 8.698449 8.678824 7.427854 4.311829 2.819059 9.904064 7.450529 9.832583 8.740972 9.837545 10.274306 10.924093 2.793140 1.119959 11.541308 12.127370 12.419338 7.222855 4.691103 4.708119 5.258440 2.879378 2.866213 6.640627 10.814572 9.024736 10.824744 9.699755 10.864122 3.113513 3.818385 2.665867 0.000000 6.111933 4.915206 2.123410 6.726324 7.988522 8.180613 7.099278 3.934185 2.689355 9.461018 6.556927 8.974826 7.720727 8.843885 10.064246 10.309453 3.398605 1.104080 11.348048 11.570146 12.055866 7.108878 4.555009 3.909471 5.284432 2.301835 3.329390 5.748340 9.972527 7.916282 9.762604 9.658758 10.080674 3.657569 4.234363 3.805511 1.801349 0.000000 6.985298 5.817859 2.119562 7.813382 8.948016 8.881703 7.716420 4.571382 3.408119 10.011121 7.894765 10.052544 9.114907 10.112958 10.454950 10.880302 2.665938 1.104828 11.640886 12.029546 12.389322 7.493249 4.792958 4.641353 6.096112 3.569002 3.912175 7.202765 10.978089 9.432436 11.075003 10.015183 10.754549 2.410074 3.660019 3.103105 1.797670 1.786279 0.000000 6.521755 7.558248 10.086839 6.974597 5.998200 4.696270 5.153310 8.018742 9.388695 3.457509 8.326994 6.667924 8.786781 8.052860 2.173485 3.916369 9.759596 11.547180 1.096211 3.436311 2.180307 4.850645 7.386120 8.277243 7.517551 10.076187 9.388719 9.100087 6.289555 9.868546 8.703262 2.497180 5.010687 10.433351 8.715900 10.061120 11.950203 11.905851 12.100283 0.000000 6.935342 8.282430 10.881467 6.634326 5.259333 4.697982 5.904792 8.671483 10.213341 3.455754 7.667094 5.114387 7.528843 6.367281 3.913847 2.172720 11.024085 12.246387 3.436338 1.096126 2.179383 6.266254 8.363771 8.378060 8.737493 10.589685 10.636096 8.684446 4.280901 8.484320 6.613659 5.010129 2.492647 11.598332 10.083223 11.674448 12.936285 12.274203 12.751070 4.345887 0.000000 7.632282 8.868318 11.404565 7.714526 6.449821 5.433257 6.340691 9.266011 10.760643 3.957198 8.953108 6.682450 9.084191 8.057971 3.444759 3.446002 11.246474 12.854904 2.184164 2.183819 1.095649 6.336045 8.732141 9.240732 9.073632 11.331977 10.977006 9.886816 5.979148 10.122067 8.465422 4.346795 4.344387 11.833089 10.207247 11.738189 13.420106 13.079809 13.351439 2.516477 2.516202 0.000000 0.4300682 0.1462633 0.1144815 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= 240 240 240 240 241 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11881 LenP2D= 37122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -861.156425248143 -861.237229022976 -0.080803774833 -861.440702953754 -0.203473930778 -860.913752115750 0.526950838004 -861.465575056230 -0.551822940481 -861.521815554327 -0.056240498096 -861.522442789059 -0.000627234732 -861.522489570535 -0.000046781476 -861.522509613010 -0.000020042476 -861.522400156473 0.000109456537 -861.522405242874 -0.000005086401 -861.522403793647 0.000001449228 -861.522405575307 -0.000001781661 -861.522405622980 -0.000000047672 -861.522405623916 -0.000000000937 -861.522405624005 -0.000000000088 -861.522405624018 -0.000000000014 -861.522405624 17 8.585208531996e+02 -5.100352390893e+03 1.831323147554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. 8.71165520e-01 1.20542602e+00 -3.13375011e-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 7 7 7 6 6 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 1 0.033112145 0.008461318 -0.018495245 0.003660046 -0.023214114 -0.000403809 0.003885954 -0.000361145 0.006595780 0.028341532 -0.014018704 -0.006064138 -0.022527213 -0.007064711 0.009430766 0.001982935 0.007772043 -0.003922234 -0.002021748 0.012305487 -0.000214774 -0.000077273 0.001742608 0.002218970 -0.006373956 -0.012197099 0.006827396 -0.009140069 -0.002549561 0.002509621 0.008330702 -0.003455407 -0.000903947 -0.007552843 -0.003194865 0.003267967 0.019981504 -0.005149324 -0.003870597 -0.021684889 0.001559554 0.005446905 -0.007482926 -0.001613743 -0.011071580 -0.000970465 0.005015214 0.012531565 0.004451248 0.001780835 0.017675380 0.005750514 -0.007864116 0.005347982 -0.007556268 0.000522996 -0.008407824 -0.002777946 0.005607859 0.009349985 -0.012251632 0.006441894 0.001702718 -0.002064097 0.003870836 -0.000219318 0.001618629 0.009345597 0.010010403 -0.000268783 -0.003510896 0.000782838 -0.007918847 0.001089887 -0.009544163 0.001195781 -0.004333831 -0.001608254 -0.000959929 0.011283144 -0.013345382 0.006112958 0.000928561 -0.002780981 -0.006178487 0.001856194 0.001214632 0.003389401 -0.005125926 0.000436474 -0.003142528 -0.004703051 0.002224150 0.003967864 -0.003554188 -0.003249922 0.005505712 -0.002008549 0.002261806 0.006217556 0.000792671 0.001571828 -0.006043660 -0.001230760 0.000108317 -0.003924340 0.010857618 -0.009607372 0.003401233 0.010146438 -0.010769130 0.000279096 -0.005367873 -0.003352688 0.002117200 0.002438454 0.004810159 -0.004655073 0.000190474 -0.005181064 -0.001572115 0.003311827 0.005883590 -0.006156921 0.003196354 0.000803189 0.033112145 0.008193688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.550674838225 -861.550689452604 -0.000014614378 -861.550689390701 0.000000061903 -861.550689555861 -0.000000165160 -861.550689557280 -0.000000001420 -861.550689559627 -0.000000002346 -861.550689559721 -0.000000000095 -861.550689559747 -0.000000000026 -861.550689560 8 8.570734649933e+02 -5.036922072262e+03 1.800474036895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 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 -14.068347 -14.036907 -13.997425 -9.931767 -9.929765 -9.929665 -9.928706 -9.916638 -9.915635 -9.912800 -9.902491 -9.901243 -9.900382 -9.899576 -9.898403 -9.897850 -9.896812 -9.896205 -9.895164 -9.894996 -9.891409 -0.941366 -0.844044 -0.820206 -0.770183 -0.750690 -0.715223 -0.681029 -0.668788 -0.666610 -0.652860 -0.641994 -0.632495 -0.588506 -0.559612 -0.551612 -0.541783 -0.530400 -0.517764 -0.506441 -0.481629 -0.458003 -0.450890 -0.435615 -0.428844 -0.421069 -0.418223 -0.406552 -0.397459 -0.392217 -0.385530 -0.381105 -0.377066 -0.366265 -0.362479 -0.358742 -0.350925 -0.347958 -0.337509 -0.329120 -0.324209 -0.318505 -0.312584 -0.308568 -0.306526 -0.293788 -0.287675 -0.282658 -0.251962 -0.219370 -0.217104 -0.208615 -0.196564 -0.171026 -0.166346 -0.049567 -0.031165 -0.029624 -0.007086 0.034888 0.045544 0.064859 0.080767 0.094225 0.098718 0.101640 0.106093 0.109996 0.114090 0.117800 0.124191 0.129804 0.130558 0.134133 0.142032 0.145232 0.147059 0.152039 0.154946 0.157267 0.163875 0.171207 0.177797 0.180712 0.182551 0.190463 0.198934 0.199843 0.209447 0.213875 0.216654 0.217455 0.224987 0.226435 0.232948 0.233677 0.245105 0.257345 0.264424 0.269111 0.270681 0.282141 0.285813 0.292216 0.297036 0.301013 0.311599 0.315320 0.322185 0.332254 0.334070 0.337610 0.341445 0.345811 0.351453 0.351904 0.356483 0.364343 0.369855 0.374013 0.375813 0.381295 0.385750 0.393582 0.394090 0.400391 0.402942 0.408959 0.414413 0.421187 0.422838 0.425098 0.437647 0.440274 0.449634 0.454105 0.463177 0.465071 0.478856 0.489992 0.497687 0.509717 0.522322 0.530889 0.537969 0.557170 0.570717 0.577153 0.591619 0.596580 0.611636 0.621337 0.630137 0.638161 0.641973 0.647016 0.658950 0.678014 0.691570 0.714504 0.715805 0.721823 0.752668 0.785810 0.799908 0.816103 0.823378 0.842265 0.875313 0.882841 0.907695 0.923142 0.929181 0.932181 0.941784 0.945763 0.953021 0.968520 0.980827 0.988878 0.991654 1.007809 1.016892 1.020532 1.029229 1.056335 1.065374 1.078547 1.082295 1.109134 1.124151 1.126359 1.139004 1.144307 1.159538 1.176303 1.199480 1.210818 1.236313 1.246957 1.250059 1.272698 1.291195 1.322793 1.334939 1.377993 1.450101 1.467863 1.491112 1.506028 1.582999 22.282205 22.442495 22.502228 22.522932 22.557517 22.562425 22.586231 22.589528 22.592613 22.612773 22.636539 22.653439 22.690014 22.694896 22.704123 22.766262 22.791133 22.809636 31.466345 31.511784 31.526212 22.046051 22.049431 22.050361 15.958067 15.953007 15.958143 15.954176 15.957758 15.957884 15.954490 15.953260 15.952620 15.955803 15.955683 15.956254 15.954582 15.954851 15.954375 15.954863 15.956561 15.956241 1.922723 1.736554 1.732124 1.501119 1.558940 1.615616 1.567536 1.610001 1.630137 1.700635 1.418310 1.720049 1.540529 1.551569 1.456091 1.433612 1.422160 1.607450 1.424168 1.345846 1.128010 1.211108 1.441993 1.060755 1.250288 1.266590 1.413505 1.216743 1.325087 1.133269 1.366158 1.261239 1.207419 1.361378 1.198489 1.042963 1.372313 1.209727 1.179118 1.298403 1.111203 1.263295 1.317698 1.413570 1.386706 1.219067 1.400899 1.212743 1.132399 1.186995 1.747358 1.279258 1.450327 1.631030 1.454701 1.372937 1.402607 1.576718 1.495579 1.679736 1.145527 1.727718 1.436459 1.253313 1.291988 1.578658 1.402473 1.226654 1.283418 1.196358 1.509593 1.416255 1.179109 1.143964 1.240493 1.386167 1.295855 1.168774 1.233719 1.461708 1.343533 1.468325 1.201079 1.295676 1.356212 1.424719 1.190034 1.418109 1.167134 1.255940 1.256472 1.661472 1.265439 1.281484 1.141691 1.371045 1.430449 1.429763 1.266718 1.502447 1.458286 1.392486 1.542032 1.421513 1.700146 1.313837 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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 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 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 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 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 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 1.15917 0.83105 0.82441 0.70582 0.91481 0.99859 1.15744 0.09343 0.13728 0.38505 1.15938 0.83095 0.83674 0.79394 0.86150 1.20898 0.94840 0.13979 0.39176 0.12588 1.15939 0.83097 0.83174 0.72639 0.93588 0.89269 1.18240 0.11212 0.04106 0.37584 1.17433 0.81385 0.76083 0.32326 0.90873 0.85873 0.82593 -0.04687 -0.04927 0.17583 1.17430 0.81381 0.74581 0.48709 0.89382 0.90799 0.82213 -0.09016 -0.07716 0.20611 1.17425 0.81387 0.74182 0.46364 0.90263 0.88986 0.84129 -0.11658 -0.16557 0.22365 1.17433 0.81406 0.75025 0.52211 0.85459 0.90254 0.84528 0.09652 0.19397 0.25419 1.17436 0.81419 0.73759 0.61215 0.85436 0.88745 0.88115 0.04990 0.19630 0.15028 1.17435 0.81417 0.73195 0.63077 0.85502 0.89236 0.87761 0.06540 0.14161 0.16788 1.17437 0.81384 0.75391 0.46195 0.88170 0.85125 0.86498 -0.03788 0.00362 -0.11110 1.17433 0.81411 0.74806 0.53408 0.93720 0.89499 0.79835 0.17319 0.06208 0.23458 1.17437 0.81402 0.74977 0.55766 0.93242 0.90398 0.77979 0.18389 0.02833 0.24348 1.17441 0.81417 0.75326 0.53289 0.90291 0.92046 0.77860 -0.00426 0.11039 0.23047 1.17440 0.81416 0.75120 0.53018 0.90331 0.91796 0.78635 0.02844 0.11028 0.25070 1.17438 0.81400 0.75015 0.56226 0.89310 0.84735 0.87229 0.12776 0.15704 0.20234 1.17438 0.81399 0.75051 0.56321 0.88639 0.86189 0.86569 0.09820 0.21734 0.17891 1.17430 0.81434 0.73415 0.68873 0.94650 0.80432 0.92334 0.22058 0.09780 0.21329 1.17431 0.81434 0.73489 0.68299 0.79913 0.93781 0.93411 0.09682 0.22558 0.21323 1.17442 0.81413 0.75417 0.52584 0.88355 0.85681 0.86347 0.03587 0.19588 0.13094 1.17442 0.81413 0.75406 0.52825 0.89198 0.84429 0.86781 0.11370 0.09239 0.16296 1.17441 0.81417 0.75378 0.53250 0.89978 0.85078 0.85365 0.16045 0.13728 0.07387 0.51393 0.21563 0.51631 0.28538 0.51311 0.23232 0.50095 0.22353 0.51447 0.25100 0.51027 0.32811 0.51251 0.23201 0.51650 0.24397 0.51618 0.26345 0.51643 0.26387 0.51719 0.25455 0.51704 0.23915 0.51293 0.25821 0.51526 0.26265 0.50815 0.30441 0.50906 0.30252 0.51371 0.25593 0.51290 0.26337 0.51661 0.26208 0.51660 0.25984 0.51623 0.25719 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 N N N C C 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 H -0.207030 -0.297314 -0.088493 0.254657 0.116266 0.231148 -0.407842 -0.357744 -0.351114 0.343371 -0.370963 -0.367719 -0.213302 -0.266974 -0.400675 -0.410497 -0.617348 -0.613196 -0.235076 -0.243993 -0.250671 0.270443 0.198318 0.254570 0.275513 0.234535 0.161619 0.255484 0.239526 0.220369 0.219700 0.228262 0.243812 0.228863 0.222098 0.187439 0.188418 0.230363 0.223728 0.221310 0.223559 0.226578 0.00000 1.18586923e+00 8.16588510e-01 -5.58692942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0142 2.0756 -1.4201 3.9255 -107.2425 -118.9504 -125.8144 2.4635 -8.1350 -7.5258 10.0933 -1.6146 -8.4786 2.4635 -8.1350 -7.5258 6.7288 -25.6299 -28.5218 -9.8139 30.3088 8.5524 -21.4428 3.5885 -6.8252 9.5326 -8427.0370 -2924.8527 -463.7890 -247.6449 16.7220 -222.7705 35.5719 113.6956 106.8792 -1880.3738 -1601.8658 -623.8810 -7.1594 79.4893 -82.0213 0 -861.5506896 8.032E-9 3.941E-6 7.5040958,-1.2004503,-6.3036455,1.8315327,-6.0481389,-5.5952654 C01[X(C18H21N3)] 1.1858692 0.8165885 -0.5586929 @ -0.000000786 0.000003995 0.000016703 0.000003104 -0.000004036 -0.000008600 0.000008382 0.000007152 -0.000003430 0.000006863 -0.000000561 -0.000006144 -0.000004644 0.000004940 -0.000003476 -0.000000735 -0.000022016 -0.000002497 0.000003653 0.000007015 0.000001304 -0.000005014 0.000001715 -0.000001514 -0.000001566 -0.000003178 -0.000006306 -0.000008657 0.000009471 0.000004469 -0.000000208 0.000003044 0.000001026 0.000000214 0.000002690 -0.000002548 -0.000002158 -0.000001500 -0.000000887 0.000002842 -0.000003128 -0.000001178 0.000003718 -0.000001948 0.000001808 0.000007801 -0.000002939 -0.000001486 0.000000142 -0.000007055 0.000003822 -0.000004660 -0.000000373 -0.000002153 -0.000000751 0.000001381 0.000003179 -0.000003136 0.000002046 0.000003244 -0.000000575 -0.000002264 0.000004453 -0.000001133 0.000000932 0.000001797 0.000001661 0.000001804 -0.000000574 -0.000001005 -0.000001062 -0.000000764 -0.000001919 0.000001816 -0.000001882 0.000001512 0.000000973 -0.000001029 -0.000000467 0.000000658 0.000001069 0.000000349 -0.000000494 -0.000002915 -0.000000288 -0.000000776 0.000000862 0.000001466 -0.000000200 -0.000003816 -0.000000188 -0.000000302 -0.000001580 -0.000002122 0.000001723 0.000001403 -0.000000815 -0.000002388 0.000001495 0.000000633 0.000001106 0.000001412 -0.000002416 0.000000484 -0.000000063 -0.000001714 0.000003981 -0.000000049 0.000000741 0.000000331 -0.000002031 0.000000632 -0.000001622 -0.000001953 0.000000491 0.000000831 -0.000001376 -0.000000409 0.000000383 0.000003021 0.000001199 -0.000002397 0.000003098 -0.000000038 -0.000000229 0.000004085 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000053106 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-403.inp" -scrdir="/scratch/" chk=000053106-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 000053106 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 (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| 0.000170 0.000040 0.107915 0.026625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.8239074978 252 588 252 75 75 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 42 42 42 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 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414956 0.000000 4.944490 3.789416 0.000000 1.403945 2.481512 5.900305 0.000000 2.288794 3.651573 6.998445 1.438955 0.000000 2.295454 3.668879 6.843949 2.340396 1.463135 0.000000 1.405418 2.528728 5.630201 2.289165 2.291551 1.399968 0.000000 2.447781 1.489623 2.506304 3.497806 4.538850 4.388181 3.196830 0.000000 3.760498 2.462813 1.479594 4.707266 5.910195 5.866137 4.639280 1.542236 0.000000 3.720060 5.036367 7.984088 3.782169 2.645138 1.476161 2.555946 5.620339 7.125535 0.000000 2.544910 3.081299 6.181090 1.409689 2.506369 3.695764 3.668780 4.065655 4.952423 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6.139765 5.102640 6.819911 6.379237 1.096656 3.435468 7.759551 9.351535 2.173641 3.914019 3.441570 2.557403 5.233897 6.107758 5.039405 7.707117 7.029151 6.797235 5.108876 7.895592 7.221718 0.000000 4.771718 6.135260 8.886874 4.271146 2.931325 2.743906 4.035810 6.595383 8.112708 2.181577 5.226868 2.827159 5.127189 4.090327 3.435507 1.095015 9.262068 10.170492 3.914495 2.171201 3.439553 4.702406 6.509889 6.214302 6.721661 8.349237 8.607067 6.241546 2.272710 6.107621 4.537381 4.344917 0.000000 6.434811 5.435132 2.119582 7.548409 8.445368 7.991416 6.751679 4.078947 3.415264 8.882875 8.052920 9.718466 9.358520 10.111528 9.065288 9.827876 1.104385 2.667884 10.116641 10.811153 10.951743 6.229228 3.713283 4.398321 5.578023 4.214840 3.720641 7.600533 10.512000 9.927493 11.149345 8.569639 9.911261 0.000000 4.952769 4.087209 2.132023 6.187413 6.977325 6.382638 5.102940 2.844451 2.715566 7.231095 6.900937 8.319392 8.231485 8.856606 7.337432 8.262522 1.103368 3.404488 8.410765 9.234203 9.309350 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6.367281 3.913847 2.172720 11.024085 12.246387 3.436338 1.096127 2.179383 6.266253 8.363771 8.378059 8.737493 10.589685 10.636096 8.684446 4.280900 8.484320 6.613659 5.010128 2.492647 11.598332 10.083223 11.674448 12.936285 12.274203 12.751070 4.345887 0.000000 7.632283 8.868318 11.404566 7.714526 6.449821 5.433257 6.340691 9.266012 10.760644 3.957199 8.953108 6.682451 9.084190 8.057972 3.444759 3.446002 11.246475 12.854904 2.184164 2.183819 1.095650 6.336045 8.732142 9.240732 9.073632 11.331978 10.977007 9.886816 5.979148 10.122067 8.465423 4.346794 4.344387 11.833090 10.207247 11.738189 13.420106 13.079809 13.351439 2.516477 2.516202 0.000000 C18H21N3 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 0 258.21269999999987 AuxInfo=1/0/N:17,18,21,19,20,14,13,15,16,12,11,8,9,7,10,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:42NNNC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s1s6;s2;s3s8;s6;s4;s5;s11;s12s13;s10;s10;s3;s3;s15;s16;s19s20;s7;s8;s8;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4300682 0.1462633 0.1144815 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= 14196 NPrTT= 72135 LenC2= 11881 LenP2D= 37122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -861.214668758923 -861.274330374762 -0.059661615839 -861.462642459850 -0.188312085088 -860.895379305781 0.567263154069 -861.490978627792 -0.595599322010 -861.550223564048 -0.059244936256 -861.550757914376 -0.000534350329 -861.550802364653 -0.000044450277 -861.550831139585 -0.000028774932 -861.550643628383 0.000187511202 -861.550648058887 -0.000004430503 -861.550645350941 0.000002707945 -861.550648975322 -0.000003624381 -861.550649076146 -0.000000100823 -861.550649076920 -0.000000000774 -861.550649077236 -0.000000000317 -861.550649077255 -0.000000000019 -861.550649077 17 8.570736855784e+02 -5.036922386525e+03 1.800474144372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.67D+02 1.41D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.58D+02 1.80D+00. 126 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 6.06D-01 6.93D-02. 126 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.93D-04 1.41D-03. 79 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.59D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.59D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.36D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.966 -29.668 253.719 26.078 19.998 135.447 491.298 -44.428 471.393 80.480 63.871 249.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4705.300S 2017-05-18T01:57:20.000+02:00 -14.06835 -14.03691 -13.99743 -9.93177 -9.92976 -9.92967 -9.92871 -9.91664 -9.91563 -9.91280 -9.90248 -9.90124 -9.90037 -9.89957 -9.89840 -9.89784 -9.89681 -9.89620 -9.89517 -9.89500 -9.89141 -0.94137 -0.84404 -0.82021 -0.77017 -0.75068 -0.71522 -0.68103 -0.66879 -0.66661 -0.65286 -0.64200 -0.63250 -0.58851 -0.55961 -0.55161 -0.54178 -0.53040 -0.51776 -0.50644 -0.48163 -0.45799 -0.45088 -0.43561 -0.42884 -0.42107 -0.41822 -0.40655 -0.39746 -0.39222 -0.38553 -0.38111 -0.37707 -0.36627 -0.36248 -0.35874 -0.35093 -0.34796 -0.33751 -0.32912 -0.32421 -0.31850 -0.31259 -0.30857 -0.30652 -0.29379 -0.28768 -0.28266 -0.25196 -0.21937 -0.21710 -0.20862 -0.19656 -0.17103 -0.16635 -0.04957 -0.03116 -0.02962 -0.00708 0.03489 0.04554 0.06485 0.08077 0.09423 0.09873 0.10164 0.10609 0.10999 0.11408 0.11779 0.12419 0.12981 0.13056 0.13414 0.14203 0.14523 0.14706 0.15204 0.15493 0.15726 0.16388 0.17121 0.17779 0.18072 0.18255 0.19046 0.19893 0.19987 0.20945 0.21388 0.21668 0.21744 0.22499 0.22644 0.23295 0.23367 0.24512 0.25734 0.26442 0.26911 0.27070 0.28213 0.28580 0.29220 0.29703 0.30103 0.31159 0.31534 0.32221 0.33232 0.33408 0.33761 0.34146 0.34582 0.35145 0.35191 0.35648 0.36436 0.36987 0.37403 0.37584 0.38131 0.38576 0.39359 0.39411 0.40041 0.40298 0.40898 0.41444 0.42124 0.42284 0.42513 0.43766 0.44031 0.44963 0.45412 0.46319 0.46508 0.47886 0.48997 0.49770 0.50972 0.52232 0.53090 0.53798 0.55715 0.57072 0.57715 0.59163 0.59660 0.61165 0.62133 0.63012 0.63817 0.64199 0.64703 0.65896 0.67803 0.69156 0.71448 0.71580 0.72181 0.75269 0.78580 0.79989 0.81611 0.82338 0.84225 0.87530 0.88283 0.90769 0.92313 0.92918 0.93218 0.94177 0.94574 0.95299 0.96849 0.98082 0.98887 0.99164 1.00781 1.01689 1.02050 1.02922 1.05636 1.06538 1.07854 1.08229 1.10913 1.12416 1.12634 1.13902 1.14431 1.15958 1.17632 1.19947 1.21083 1.23633 1.24694 1.25005 1.27271 1.29118 1.32281 1.33494 1.37800 1.45010 1.46788 1.49112 1.50604 1.58301 22.28221 22.44250 22.50223 22.52293 22.55752 22.56243 22.58623 22.58953 22.59262 22.61278 22.63654 22.65344 22.69002 22.69490 22.70412 22.76626 22.79114 22.80964 31.46634 31.51178 31.52621 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 N N N C C 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 H -0.207233 -0.297250 -0.088471 0.255106 0.116020 0.231046 -0.407710 -0.357780 -0.351144 0.343285 -0.371041 -0.367747 -0.213364 -0.266922 -0.400586 -0.410425 -0.617460 -0.613111 -0.235066 -0.244045 -0.250661 0.270437 0.198326 0.254591 0.275508 0.234570 0.161610 0.255468 0.239537 0.220384 0.219680 0.228270 0.243816 0.228880 0.222122 0.187470 0.188394 0.230359 0.223706 0.221295 0.223578 0.226558 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 N N N C C C C C C C C C C C C C C C C C C -0.207233 -0.021742 -0.088471 0.255106 0.116020 0.231046 -0.137273 0.095137 0.045036 0.343285 -0.115573 -0.128210 0.007019 -0.047242 -0.172316 -0.166609 0.021011 0.029347 -0.013771 -0.020467 -0.024103 0.00000 -1.27169867e+00 -7.47935016e-01 -4.57534609e-01 2.87966473e+02 -2.96679788e+01 2.53719087e+02 2.60780450e+01 1.99982441e+01 1.35446600e+02 -9.1107 -5.2956 -2.5340 -0.0005 -0.0004 -0.0003 19.8124 30.3617 35.5568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6779 30.3490 35.1549 50.8391 78.4504 81.5270 91.2451 102.5067 153.9065 182.6914 214.6828 221.5095 230.5264 236.4230 243.3448 286.6353 301.3351 329.2633 351.2477 385.0737 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