Gaussian 09 GINC-KIMIK2156 CBGUSER 000151412 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19043.inp" -scrdir="/scratch/" chk=000151412.chk nprocshared=12 mem=21GB #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 000151412 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 17 18 18 18 19 19 19 12 17 10 11 24 7 17 25 12 18 30 7 8 20 21 12 22 9 11 10 13 14 23 15 26 16 27 16 28 29 19 31 32 33 34 35 36 1.2301 1.2283 1.3767 1.3692 1.0106 1.4633 1.3744 1.0164 1.3872 1.4434 1.0157 1.5357 1.5107 1.098 1.0987 1.5257 1.0965 1.4031 1.3564 1.3965 1.4091 1.3995 1.081 1.3995 1.0861 1.3978 1.0848 1.3935 1.0868 1.087 1.5052 1.0931 1.0928 1.0924 1.0936 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 7 7 17 12 12 18 7 7 7 8 8 20 4 4 4 6 6 12 6 6 9 8 8 10 3 3 9 3 3 8 1 1 5 9 9 15 10 10 16 13 13 16 14 14 15 2 2 4 5 5 5 31 31 32 17 17 17 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 11 24 24 17 25 25 18 30 30 8 20 21 20 21 21 6 12 22 12 22 22 9 11 11 10 13 13 9 14 14 8 23 23 5 7 7 15 26 26 16 27 27 16 28 28 15 29 29 4 19 19 31 32 33 32 33 33 34 35 36 35 36 36 110.169 124.8708 124.9602 122.5333 117.9106 119.5079 122.116 119.7299 118.0815 112.8235 110.7636 109.5494 109.8223 107.9896 105.6006 109.9011 106.7579 109.2571 110.7449 110.9492 109.1281 125.4259 124.5941 109.9801 105.9597 135.2708 118.7695 107.1183 130.2197 122.6621 106.773 120.6629 132.564 124.6552 122.7522 112.5827 119.1975 121.0906 119.7115 117.5449 121.4667 120.9884 120.7861 119.5141 119.6998 121.04 119.4018 119.5582 126.5332 121.8473 111.6109 110.3569 108.4367 108.5876 109.5629 110.0628 109.8062 109.6354 109.5202 110.4117 109.1894 108.5652 109.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 24 24 10 10 24 24 17 17 17 25 25 25 7 7 25 25 18 18 30 30 12 12 12 30 30 30 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 4 4 6 6 22 22 6 6 11 11 6 6 9 9 8 8 13 13 8 8 10 10 3 3 9 9 9 9 26 26 10 10 27 27 13 13 28 28 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 10 10 10 10 11 11 11 11 7 7 7 7 7 7 17 17 17 17 12 12 12 12 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 14 9 14 8 23 8 23 6 12 22 6 12 22 2 19 2 19 1 7 1 7 31 32 33 31 32 33 4 12 22 4 12 22 4 12 22 9 11 9 11 9 11 1 5 1 5 1 5 10 13 10 13 3 23 3 23 3 14 3 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 34 35 36 34 35 36 0.0077 -179.9884 179.9754 -0.0206 -0.0247 179.9339 -179.9924 -0.0339 120.9821 -118.8577 -0.9731 -61.5567 58.6035 176.4881 -0.0051 178.9355 -177.4272 1.5134 -0.0032 178.8787 -176.8431 2.0388 36.1544 -83.8563 156.8729 -146.9558 93.0334 -26.2374 -79.5074 162.7812 41.435 44.0672 -73.6442 165.0096 160.1603 42.449 -78.8972 89.9748 -89.9976 -34.1191 145.9085 -148.8029 31.2247 -32.5488 148.5448 87.0676 -91.8388 -150.5182 30.5755 179.9966 0.0048 -0.0277 179.9806 -179.9917 0.0567 0.0323 -179.9193 0.0119 -179.9917 -179.9948 0.0016 179.9907 0.2312 -0.0002 -179.7597 179.9955 0.0019 0.0 -179.9936 -0.0028 -179.9654 179.7601 -0.2026 -0.0031 179.994 179.9905 -0.0123 0.0046 -179.9926 179.9671 -0.03 -12.3849 107.4004 -131.9529 168.6172 -71.5975 49.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9898 LenP2D= 32040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00060 0.00137 0.00528 0.00569 0.00590 0.00892 0.01079 0.01466 0.01601 0.02019 0.02057 0.02074 0.02105 0.02120 0.02140 0.02147 0.02163 0.02270 0.02403 0.02662 0.03003 0.03404 0.04021 0.04247 0.04753 0.05175 0.05409 0.05858 0.07022 0.07173 0.07579 0.07748 0.07899 0.09406 0.13177 0.13999 0.15614 0.15870 0.15904 0.15996 0.15999 0.16002 0.16008 0.16065 0.16183 0.16246 0.16353 0.17421 0.18301 0.18873 0.20310 0.21986 0.22069 0.22586 0.22611 0.23749 0.24053 0.24779 0.24812 0.25054 0.25415 0.26221 0.27669 0.28929 0.30814 0.31898 0.32799 0.33836 0.33948 0.34264 0.34399 0.34455 0.34478 0.34657 0.34895 0.35168 0.35250 0.35416 0.35478 0.35884 0.35992 0.36724 0.39128 0.39810 0.41399 0.41610 0.44213 0.44524 0.45071 0.45431 0.45838 0.45918 0.46483 0.48041 0.49458 0.51025 0.51307 0.54710 0.70262 0.79982 0.85206 RFO step: Lambda=-7.80846202D-08. 1 2 3 0.00273745 0.00000323 0.00000000 0.00000125 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.40279 2.42112 2.64337 2.65305 1.92267 2.80075 2.59993 1.93374 2.59913 2.77072 1.95813 2.93264 2.85106 2.08878 2.08664 2.95739 2.09321 2.75034 2.63651 2.72366 2.68903 2.66899 2.05757 2.66186 2.07385 2.66466 2.07084 2.69657 2.07028 2.07034 2.87534 2.08920 2.09054 2.08224 2.08509 2.08600 2.08470 1.90706 2.18963 2.18637 2.13424 2.05520 2.08305 2.13443 2.03370 2.10270 1.99259 1.88378 1.86687 1.93821 1.93725 1.83700 1.94023 1.94406 1.85525 1.91524 1.92641 1.88103 2.19887 2.22808 1.85586 1.87921 2.32890 2.07504 1.86588 2.28161 2.13568 1.91675 2.10970 2.25673 2.17156 2.13406 1.97750 2.07622 2.10804 2.09832 2.05013 2.12446 2.10859 2.11334 2.09028 2.07949 2.11589 2.08421 2.08306 2.12436 2.12437 2.03445 1.93543 1.94126 1.88738 1.89493 1.90345 1.90085 1.90035 1.90811 1.97684 1.87148 1.90098 1.90319 0.00311 3.13921 -3.12260 0.01349 0.00088 -3.13736 3.12663 -0.01160 2.73573 -1.40560 0.63879 -0.24811 1.89375 -2.34504 0.11383 -3.03086 3.09523 -0.04946 0.04186 -3.11171 3.01574 -0.13783 -2.16480 2.00780 -0.07865 1.15097 -0.95962 -3.04606 -0.80666 -2.96505 1.24758 1.35734 -0.80104 -2.87160 -2.95680 1.16800 -0.90256 1.61290 -1.49533 -0.52160 2.65336 -2.55877 0.61619 -1.88563 1.26764 0.27050 -2.85941 2.36888 -0.76104 -3.10779 0.04331 0.00628 -3.12581 3.10902 -0.03630 -0.00444 3.13343 -0.00578 3.14074 3.12793 -0.00873 -3.14147 0.03736 0.01047 -3.09389 -3.13549 0.00415 -0.00012 3.13951 -0.00379 -3.13257 3.10078 -0.02800 0.00712 3.14064 -3.13253 0.00099 -0.00530 -3.13882 3.12356 -0.00996 -0.97035 1.06908 -3.08803 2.17434 -2.06941 0.05666 0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00003 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 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0.00006 -0.00017 0.00009 0.00016 -0.00025 -0.00020 -0.00066 -0.00061 0.00017 -0.00001 0.00058 0.00040 -0.00031 -0.00021 0.00019 0.00079 0.00088 0.00128 0.00066 0.00059 -0.00044 -0.00051 -0.00016 -0.00058 0.00048 0.00006 0.00047 0.00045 0.00053 -0.00016 -0.00018 -0.00010 -0.00268 -0.00292 -0.00290 -0.00289 -0.00313 -0.00311 -0.00276 -0.00301 -0.00298 0.00090 0.00146 0.00099 0.00155 0.00084 0.00140 -0.00069 -0.00028 -0.00083 -0.00042 -0.00112 -0.00072 0.00034 0.00048 -0.00013 0.00001 -0.00050 -0.00029 -0.00003 0.00018 0.00023 0.00019 0.00012 0.00007 -0.00019 -0.00006 -0.00004 0.00009 -0.00014 -0.00010 -0.00009 -0.00005 0.00002 0.00000 -0.00010 -0.00012 0.00007 0.00015 0.00003 0.00011 -0.00003 -0.00012 -0.00002 -0.00010 -0.00028 -0.00057 -0.00037 -0.00021 -0.00050 -0.00030 2.40287 2.42109 2.64341 2.65307 1.92268 2.80078 2.59996 1.93372 2.59914 2.77082 1.95822 2.93260 2.85118 2.08874 2.08659 2.95714 2.09328 2.75020 2.63657 2.72371 2.68904 2.66898 2.05756 2.66185 2.07385 2.66466 2.07085 2.69659 2.07028 2.07034 2.87537 2.08921 2.09056 2.08222 2.08511 2.08601 2.08465 1.90704 2.18957 2.18647 2.13414 2.05522 2.08298 2.13426 2.03367 2.10299 1.99210 1.88401 1.86693 1.93817 1.93754 1.83699 1.93991 1.94439 1.85541 1.91531 1.92607 1.88114 2.19896 2.22795 1.85588 1.87922 2.32897 2.07495 1.86587 2.28154 2.13576 1.91674 2.10967 2.25677 2.17155 2.13399 1.97758 2.07626 2.10805 2.09827 2.05011 2.12443 2.10864 2.11336 2.09024 2.07951 2.11586 2.08423 2.08306 2.12434 2.12430 2.03454 1.93562 1.94124 1.88698 1.89485 1.90360 1.90099 1.90024 1.90806 1.97690 1.87132 1.90107 1.90335 0.00287 3.13901 -3.12326 0.01288 0.00105 -3.13737 3.12722 -0.01121 2.73542 -1.40582 0.63897 -0.24732 1.89463 -2.34376 0.11449 -3.03027 3.09479 -0.04997 0.04170 -3.11229 3.01622 -0.13777 -2.16433 2.00824 -0.07811 1.15081 -0.95980 -3.04616 -0.80934 -2.96797 1.24468 1.35445 -0.80417 -2.87471 -2.95957 1.16500 -0.90554 1.61380 -1.49386 -0.52061 2.65491 -2.55792 0.61759 -1.88632 1.26736 0.26968 -2.85983 2.36775 -0.76175 -3.10745 0.04378 0.00615 -3.12580 3.10852 -0.03659 -0.00447 3.13361 -0.00555 3.14093 3.12804 -0.00866 3.14153 0.03730 0.01043 -3.09381 -3.13563 0.00405 -0.00021 3.13946 -0.00377 -3.13257 3.10068 -0.02812 0.00719 3.14079 -3.13250 0.00110 -0.00534 -3.13894 3.12354 -0.01007 -0.97063 1.06851 -3.08839 2.17413 -2.06991 0.05637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.009340 0.002738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.660785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 17 18 18 18 19 19 19 12 17 10 11 24 7 17 25 12 18 30 7 8 20 21 12 22 9 11 10 13 14 23 15 26 16 27 16 28 29 19 31 32 33 34 35 36 1.2715 1.2812 1.3988 1.4039 1.0174 1.4821 1.3758 1.0233 1.3754 1.4662 1.0362 1.5519 1.5087 1.1053 1.1042 1.565 1.1077 1.4554 1.3952 1.4413 1.423 1.4124 1.0888 1.4086 1.0974 1.4101 1.0958 1.427 1.0955 1.0956 1.5216 1.1056 1.1063 1.1019 1.1034 1.1039 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 7 7 17 12 12 18 7 7 7 8 8 20 4 4 4 6 6 12 6 6 9 8 8 10 3 3 9 3 3 8 1 1 5 9 9 15 10 10 16 13 13 16 14 14 15 2 2 4 5 5 5 31 31 32 17 17 17 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 11 24 24 17 25 25 18 30 30 8 20 21 20 21 21 6 12 22 12 22 22 9 11 11 10 13 13 9 14 14 8 23 23 5 7 7 15 26 26 16 27 27 16 28 28 15 29 29 4 19 19 31 32 33 32 33 33 34 35 36 35 36 36 109.2667 125.4564 125.27 122.2831 117.7543 119.3501 122.2939 116.5224 120.4757 114.1668 107.9329 106.964 111.051 110.9963 105.2523 111.1668 111.3866 106.2982 109.7352 110.3751 107.775 125.986 127.6598 106.3329 107.6707 133.4361 118.8911 106.9068 130.7267 122.3657 109.8216 120.8769 129.3011 124.4214 122.2727 113.3022 118.9587 120.7816 120.2251 117.4637 121.7226 120.8136 121.0857 119.7644 119.1459 121.2316 119.4164 119.3504 121.7171 121.7174 116.5652 110.8919 111.2259 108.1386 108.5712 109.0594 108.9106 108.8818 109.3269 113.2644 107.228 108.918 109.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 24 24 10 10 24 24 17 17 17 25 25 25 7 7 25 25 18 18 30 30 12 12 12 30 30 30 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 4 4 6 6 22 22 6 6 11 11 6 6 9 9 8 8 13 13 8 8 10 10 3 3 9 9 9 9 26 26 10 10 27 27 13 13 28 28 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 10 10 10 10 11 11 11 11 7 7 7 7 7 7 17 17 17 17 12 12 12 12 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 9 14 9 14 8 23 8 23 6 12 22 6 12 22 2 19 2 19 1 7 1 7 31 32 33 31 32 33 4 12 22 4 12 22 4 12 22 9 11 9 11 9 11 1 5 1 5 1 5 10 13 10 13 3 23 3 23 3 14 3 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 34 35 36 34 35 0.1783 179.8635 -178.9121 0.773 0.0504 -179.7573 179.1429 -0.6647 156.7456 -80.5352 36.5999 -14.2155 108.5038 -134.3612 6.522 -173.6556 177.3439 -2.8338 2.3983 -178.2876 172.7891 -7.8968 -124.0342 115.0382 -4.5061 65.9457 -54.982 -174.5262 -46.2185 -169.8846 71.4811 77.77 -45.8962 -164.5304 -169.4123 66.9216 -51.7127 92.4123 -85.6759 -29.8856 152.0262 -146.6065 35.3053 -108.0387 72.6305 15.4986 -163.8322 135.7266 -43.6042 -178.0634 2.4812 0.3596 -179.0958 178.1337 -2.0797 -0.2544 179.5322 -0.3313 179.9513 179.2171 -0.5004 180.0072 2.1405 0.5998 -177.2669 -179.6502 0.2375 -0.0069 179.8809 -0.2171 -179.4831 177.6618 -1.6042 0.4081 179.9453 -179.4807 0.0565 -0.3039 -179.8414 178.9666 -0.5709 -55.5971 61.2537 -176.931 124.5806 -118.5686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589152 0.000000 6.758675 5.029926 0.000000 2.723588 2.325390 5.025005 0.000000 2.319080 4.590787 6.114663 3.580197 0.000000 3.234397 4.007179 3.651505 2.455495 3.254705 0.000000 2.423092 2.903042 4.467915 1.463334 2.424364 1.535657 0.000000 4.663363 4.012659 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0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549418 0.000000 6.558251 6.097731 0.000000 3.425173 2.321157 4.600406 0.000000 2.342128 2.826741 6.997892 3.078852 0.000000 2.815031 4.321149 3.758359 2.503194 3.769231 0.000000 2.488148 2.848758 4.578838 1.482094 2.458424 1.551888 0.000000 4.287482 4.802548 2.290407 2.913372 5.013071 1.508718 2.569371 0.000000 5.104926 5.420895 2.281807 3.321890 5.927698 2.641011 3.539406 1.455418 0.000000 6.447202 6.182529 1.398811 4.365909 7.076117 3.801654 4.643019 2.338606 1.441299 0.000000 5.390574 5.297888 1.403935 3.845940 5.828766 2.606699 3.459427 1.395183 2.281850 2.285543 0.000000 1.271501 3.316217 6.066718 2.517419 1.375398 2.549065 1.564983 3.916136 4.824411 6.063285 4.890296 0.000000 5.175920 5.830244 3.620383 3.580837 6.199406 3.325928 4.071430 2.644039 1.422976 2.466578 3.689688 5.077134 0.000000 7.594100 7.170304 2.555284 5.366194 8.247737 5.089197 5.870493 3.690529 2.500315 1.412369 3.672508 7.250068 2.885381 0.000000 6.525373 6.846788 4.177832 4.718951 7.487596 4.715298 5.402974 3.858246 2.439258 2.801533 4.651484 6.423994 1.408596 2.472070 0.000000 7.605396 7.447100 3.767539 5.490552 8.406825 5.437326 6.166099 4.261145 2.834438 2.412481 4.643952 7.382276 2.469006 1.410080 1.426964 0.000000 4.365067 1.281204 5.379948 1.375822 3.254900 3.775403 2.503531 4.068322 4.417750 5.228817 4.737649 3.269515 4.675301 6.113878 5.621627 6.264807 0.000000 2.884177 3.991001 8.422680 4.426432 1.466200 5.023326 3.857403 6.365945 7.249453 8.462239 7.228525 2.489228 7.387118 9.611347 8.660018 9.678242 4.509436 0.000000 5.616192 2.450797 5.809687 2.465859 4.639390 4.902435 3.862917 4.879520 4.800586 5.421416 5.511341 4.644031 4.813002 5.986261 5.414545 5.962230 1.521567 5.752613 0.000000 2.452930 4.902885 4.421989 2.879677 3.996536 1.105332 2.164818 2.167029 2.822626 4.169883 3.450221 2.641829 3.049620 5.302374 4.443687 5.389533 4.236712 5.063752 5.242517 0.000000 2.919465 4.884808 4.145560 3.420488 3.953857 1.104200 2.151178 2.165483 3.477348 4.463808 2.832678 2.799597 4.281222 5.813178 5.649941 6.290071 4.576451 5.098602 5.830133 1.755897 0.000000 3.249510 2.566565 4.574074 2.084465 2.601439 2.198249 1.107680 2.931564 4.079275 4.932491 3.386196 2.175899 4.859239 6.221582 6.140421 6.719398 2.624376 4.035562 4.066844 3.078595 2.437412 0.000000 5.620490 5.447120 2.173828 4.365527 5.877878 3.027353 3.726388 2.248653 3.351831 3.310885 1.088818 5.063369 4.741414 4.654058 5.739239 5.703062 5.133083 7.247312 6.062336 3.997730 2.894714 3.364501 0.000000 7.493437 6.770389 1.017433 5.480127 7.824310 4.690640 5.454960 3.266029 3.266961 2.154760 2.157735 6.958904 4.550349 2.920547 4.937521 4.283744 6.132909 9.261610 6.498108 5.402412 4.967394 5.314083 2.552342 0.000000 3.826518 3.229983 4.267755 1.023293 3.951681 2.592083 2.157835 2.670904 2.637705 3.746549 3.746910 3.190383 2.646259 4.602432 3.723790 4.567299 2.078493 5.224396 2.601063 2.740263 3.661037 2.906406 4.487116 5.196286 0.000000 4.423554 5.675538 4.478528 3.375344 5.648529 3.146029 3.792204 2.987682 2.197181 3.470704 4.259118 4.494869 1.097436 3.982171 2.178270 3.462142 4.551777 6.704109 4.810026 2.561543 4.112181 4.747713 5.225471 5.458159 2.488430 0.000000 8.591753 7.905716 2.904051 6.268178 9.150087 5.995594 6.759380 4.532247 3.498391 2.196197 4.225476 8.195946 3.981192 1.095843 3.467327 2.184552 6.908029 10.545331 6.714559 6.297277 6.639704 6.992431 5.077464 2.883055 5.565640 5.077853 0.000000 6.899081 7.408508 5.272263 5.295983 7.943555 5.454397 6.059901 4.791740 3.435088 3.896778 5.693128 6.903030 2.171759 3.452723 1.095544 2.181562 6.150791 9.005129 5.815341 5.014187 6.410997 6.891508 6.775924 6.028366 4.274977 2.505052 4.357329 0.000000 8.619095 8.355206 4.699235 6.463866 9.413179 6.524474 7.220424 5.355119 3.929820 3.410393 5.681346 8.412359 3.451645 2.169360 2.183818 1.095576 7.150716 10.663248 6.680743 6.435878 7.380651 7.776438 6.721121 5.077467 5.520265 4.353293 2.509551 2.497548 0.000000 3.229050 1.904012 6.795088 2.838998 1.036199 4.013706 2.514622 5.031564 5.918180 6.933049 5.700659 2.058701 6.284144 8.078924 7.508305 8.312278 2.622799 2.182778 4.010733 4.436147 4.291878 2.362523 5.721525 7.557726 3.820766 5.872079 8.917987 8.019282 9.300063 0.000000 3.674152 4.435234 8.948013 5.195417 2.127933 5.651071 4.493447 6.982353 7.993917 9.135378 7.694982 3.240099 8.267448 10.345873 9.570085 10.520985 5.176221 1.105559 6.473194 5.820853 5.558947 4.429532 7.563301 9.723727 6.071557 7.644969 11.234583 9.978988 11.530005 2.608699 0.000000 3.608227 4.053324 8.999609 4.688417 2.132617 5.716171 4.452601 6.977034 7.708215 8.927178 7.895462 3.193436 7.705006 9.983446 8.887655 9.944405 4.553891 1.106268 5.583143 5.695209 5.950092 4.693421 8.000890 9.852169 5.439409 6.988836 10.928999 9.138615 10.874877 2.554778 1.795865 0.000000 2.413802 4.825077 8.604425 4.792478 2.090400 4.984438 4.093104 6.425714 7.283065 8.578448 7.389866 2.548154 7.325923 9.721721 8.616681 9.717319 5.140603 1.101872 6.372336 4.822939 4.989994 4.462297 7.452620 9.487277 5.456560 6.542665 10.699294 8.903301 10.702195 3.034271 1.797769 1.796682 0.000000 6.476377 2.739661 5.827839 3.206597 5.325642 5.497685 4.484776 5.282830 5.225309 5.583646 5.655355 5.415007 5.425786 6.091931 5.923716 6.232623 2.149240 6.479845 1.103380 5.992130 6.361867 4.451347 6.122247 6.370972 3.389168 5.600897 6.669017 6.413667 6.899528 4.556434 7.079553 6.339156 7.190787 0.000000 5.908970 2.781521 6.890536 3.175888 4.776177 5.672628 4.517112 5.826729 5.740791 6.447747 6.547577 4.984228 5.583435 6.957739 6.140569 6.796386 2.155326 5.662673 1.103862 5.895468 6.585233 4.772503 7.081197 7.596872 3.358208 5.427565 7.706966 6.385305 7.451040 4.167202 6.404206 5.284167 6.316179 1.776916 0.000000 5.746337 3.367830 5.424703 2.582502 5.206525 4.795230 4.058138 4.583851 4.195596 4.800637 5.307912 4.941054 4.001712 5.194261 4.434460 5.005720 2.204117 6.345021 1.103175 5.001532 5.823187 4.458521 6.027201 6.150337 2.266343 4.068549 5.963416 4.776841 5.672789 4.735568 7.160761 6.213701 6.817397 1.795474 1.797283 0.000000 0.6549666 0.2109557 0.1972327 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= 217 218 218 218 218 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9852 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.54D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.888328649529 -856.807973245259 0.080355404270 -857.174042895935 -0.366069650676 -857.203021836246 -0.028978940310 -857.299571654232 -0.096549817986 -857.306089936229 -0.006518281997 -857.307035062156 -0.000945125927 -857.307127654405 -0.000092592250 -857.307132428829 -0.000004774423 -857.307176759415 -0.000044330586 -857.307176897054 -0.000000137639 -857.307177092170 -0.000000195115 -857.307177209987 -0.000000117818 -857.307177222642 -0.000000012655 -857.307177224272 -0.000000001629 -857.307177224365 -0.000000000093 -857.307177224349 0.000000000016 -857.307177224 17 8.544624168024e+02 -4.840645107698e+03 1.708524513655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400982. IVT= 173182 IEndB= 173182 NGot= 2818572288 MDV= 2500866507 LenX= 2500866507 LenY= 2500815890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28682382e-01 -1.74782931e+00 1.69995601e-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 8 8 7 7 7 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 0.024230514 0.025462615 -0.037256098 -0.000542940 -0.024423128 0.050783758 -0.026356113 -0.017433722 0.022702128 -0.004513242 -0.013089173 0.011748200 -0.008716476 0.010082791 -0.001237594 -0.009789531 -0.015079467 0.002417454 0.002770439 0.014133707 -0.010589653 0.061249387 0.012715551 -0.032243543 -0.004945221 0.020422563 -0.013238451 -0.027177907 -0.003563818 0.012064902 0.002596324 -0.018526818 0.013094197 -0.014083072 -0.034003915 0.038344680 0.002344715 0.005125646 -0.005302426 -0.006053610 -0.002068247 0.003278494 0.015812216 0.009066067 -0.012593812 -0.018154137 -0.006160556 0.010847971 -0.000416200 0.023176661 -0.040141346 0.002481991 -0.005581091 -0.001243781 -0.005074664 0.008737189 -0.000077462 0.002250546 0.004512466 -0.004063170 0.004952083 -0.004662535 -0.000518320 -0.005601762 0.003079192 0.004371694 0.004911887 -0.002377721 -0.000549863 -0.003917236 -0.003093201 0.003906035 0.004220551 -0.000301147 -0.003344474 0.005270598 0.002254395 -0.003518656 -0.005810312 -0.002760401 0.004190142 -0.001363274 0.004822597 -0.003311182 -0.005645106 0.002011682 0.000493911 -0.003741589 0.001109843 0.003292765 0.002818747 0.003975509 -0.002245916 0.009117055 -0.005686339 -0.007295635 0.006281745 -0.002550767 0.004022448 -0.001029142 0.002299795 0.003044833 0.005104341 0.005775938 -0.003008833 -0.003481606 0.002597840 -0.006823395 0.061249387 0.014440244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.339902646500 -857.339918411487 -0.000015764987 -857.339917992441 0.000000419045 -857.339918537154 -0.000000544713 -857.339918557710 -0.000000020556 -857.339918566718 -0.000000009008 -857.339918567100 -0.000000000382 -857.339918567147 -0.000000000047 -857.339918567176 -0.000000000028 -857.339918567 9 8.531627057465e+02 -4.802770414454e+03 1.690218231597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400982. IVT= 173182 IEndB= 173182 NGot= 2818572288 MDV= 2500866507 LenX= 2500866507 LenY= 2500815890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.738319 -18.721624 -14.051317 -14.034154 -14.007873 -10.007983 -9.986738 -9.950476 -9.945898 -9.938876 -9.914421 -9.914128 -9.911554 -9.909821 -9.908453 -9.908290 -9.905416 -9.905388 -9.905323 -0.950894 -0.931312 -0.904811 -0.850497 -0.825931 -0.770322 -0.738492 -0.704568 -0.675748 -0.668915 -0.655178 -0.638508 -0.588995 -0.571356 -0.547638 -0.538883 -0.513369 -0.508989 -0.495338 -0.468566 -0.449515 -0.443557 -0.433549 -0.426804 -0.408287 -0.398084 -0.396134 -0.392032 -0.387381 -0.382679 -0.374209 -0.361939 -0.359640 -0.350334 -0.345719 -0.337527 -0.332987 -0.322458 -0.318850 -0.312910 -0.303363 -0.301804 -0.299776 -0.252892 -0.233443 -0.213328 -0.208732 -0.201586 -0.192968 -0.184388 -0.054283 -0.030361 -0.021052 -0.014785 0.013892 0.043308 0.065509 0.081741 0.097796 0.101612 0.103248 0.107088 0.111929 0.114554 0.123728 0.128457 0.138416 0.141026 0.147369 0.148726 0.154571 0.160968 0.166204 0.171603 0.175523 0.179639 0.184230 0.190491 0.192018 0.206544 0.215599 0.216862 0.227256 0.229901 0.235277 0.243419 0.251118 0.255205 0.264800 0.268222 0.269906 0.284568 0.289180 0.295434 0.302272 0.307905 0.327741 0.330222 0.333775 0.343174 0.345131 0.350079 0.358412 0.365838 0.368054 0.374191 0.382398 0.386943 0.393017 0.401907 0.409131 0.411667 0.420607 0.427075 0.441988 0.443947 0.454840 0.472516 0.478549 0.478988 0.487781 0.499269 0.507458 0.520321 0.531700 0.537090 0.548254 0.570606 0.573116 0.576127 0.595568 0.613177 0.617747 0.620410 0.638252 0.641956 0.666648 0.681935 0.701192 0.727381 0.737520 0.749105 0.778626 0.805767 0.817954 0.820473 0.834896 0.853169 0.881901 0.886659 0.907032 0.908943 0.913544 0.920879 0.928702 0.945125 0.967150 0.979701 0.990997 1.012301 1.019691 1.045002 1.062205 1.066073 1.071972 1.076194 1.091315 1.115570 1.123509 1.156369 1.172622 1.182238 1.191102 1.206709 1.220959 1.258215 1.279421 1.300073 1.330273 1.349292 1.447841 1.458789 1.471103 1.546077 1.669064 1.704290 22.316602 22.390534 22.467984 22.510072 22.556798 22.568421 22.574025 22.608280 22.610896 22.647053 22.676230 22.682603 22.742425 22.787893 31.482671 31.488044 31.529523 41.547321 41.567304 29.117959 29.117884 22.045350 22.044853 22.045424 15.958983 15.957722 15.958019 15.954124 15.955483 15.955326 15.958014 15.952454 15.954879 15.956623 15.954335 15.955177 15.955979 15.956270 2.390046 2.484772 1.821550 2.144565 2.107791 1.555944 1.579826 1.570621 1.667126 1.544452 1.617716 1.525272 1.528708 1.534314 1.570348 1.635716 1.460119 1.606128 1.306389 1.430019 1.239952 1.470420 1.415771 1.311700 1.467492 1.227701 1.234955 1.326456 1.111930 1.158390 1.286525 1.318361 1.609417 1.951787 1.333187 1.480329 1.382014 1.734871 1.458991 1.602688 1.319390 1.356193 1.407054 1.196534 2.049399 2.249866 1.351837 2.004914 1.968054 1.718895 1.417377 2.083768 1.601170 2.130565 1.592007 1.243728 1.317307 1.226286 1.287332 1.358200 1.437176 1.354804 1.304629 1.563936 1.279223 1.184243 1.264464 1.435996 1.392866 1.276097 1.186725 0.941122 1.233284 1.381117 1.427175 1.472330 0.992723 1.582811 1.322512 1.453645 1.330724 1.412733 1.580565 1.632649 1.493350 1.366853 1.516496 1.639188 1.428990 1.357552 1.312685 1.604417 1.704946 1.703217 1.561264 1.585157 1.787175 1.793652 1.570467 1.563865 2.264315 1.720969 1.809815 1.883365 1.986941 1.858514 2.287543 1.912285 1.715349 2.643237 1.666291 2.125284 1.942068 2.233810 2.271325 2.145839 2.082630 2.129146 2.139237 2.490440 2.064979 2.280840 2.186276 2.954557 2.079924 2.171657 2.133834 2.169702 2.218400 1.843653 2.164351 2.940572 2.155955 2.571239 2.329677 2.164630 2.235336 2.801969 2.801739 2.266942 2.275972 2.341512 2.682165 2.677727 2.784734 2.757151 2.746990 2.468999 2.946728 2.756813 2.826601 2.905864 2.809227 2.875168 2.797329 2.982087 2.915514 2.880933 2.949234 2.913188 2.753029 2.894973 2.606625 2.765544 2.765116 2.663470 2.607545 2.681805 2.688765 2.604138 2.791116 2.750461 2.595813 2.741256 2.866318 2.925801 2.792473 3.059335 2.910907 3.687873 3.382565 3.416168 3.188674 3.657155 5.108718 5.094061 57.408663 57.407804 57.406844 57.405224 57.391844 57.409379 57.403282 57.393234 57.397058 57.402107 57.394700 57.390538 57.391456 57.381384 80.073703 80.072545 80.072362 105.846355 105.845315 8.531627057465D+02 PT18568.200S 2017-08-30T12:16:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N 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 -0.240892 -0.250781 -0.376261 -0.362928 -0.370827 -0.617909 -0.219334 0.437582 0.144799 0.218172 -0.464082 0.240505 -0.409939 -0.365836 -0.263382 -0.220622 0.240453 -0.601046 -0.817384 0.239538 0.218727 0.287241 0.268114 0.304205 0.321086 0.222147 0.230071 0.226774 0.227288 0.311681 0.264996 0.235693 0.215230 0.258404 0.241907 0.226612 0.00000 -10.00798 -9.98674 -9.95048 -9.94590 -9.93888 -9.91442 -9.91413 -9.91155 -9.90982 -9.90845 -9.90829 -9.90542 -9.90539 -9.90532 -0.95089 -0.93131 -0.90481 -0.85050 -0.82593 -0.77032 -0.73849 -0.70457 -0.67575 -0.66891 -0.65518 -0.63851 -0.58900 -0.57136 -0.54764 -0.53888 -0.51337 -0.50899 -0.49534 -0.46857 -0.44951 -0.44356 -0.43355 -0.42680 -0.40829 -0.39808 -0.39613 -0.39203 -0.38738 -0.38268 -0.37421 -0.36194 -0.35964 -0.35033 -0.34572 -0.33753 -0.33299 -0.32246 -0.31885 -0.31291 -0.30336 -0.30180 -0.29978 -0.25289 -0.23344 -0.21333 -0.20873 -0.20159 -0.19297 -0.18439 -0.05428 -0.03036 -0.02105 -0.01479 0.01389 0.04331 0.06551 0.08174 0.09780 0.10161 0.10325 0.10709 0.11193 0.11455 0.12373 0.12846 0.13842 0.14103 0.14737 0.14873 0.15457 0.16097 0.16620 0.17160 0.17552 0.17964 0.18423 0.19049 0.19202 0.20654 0.21560 0.21686 0.22726 0.22990 0.23528 0.24342 0.25112 0.25520 0.26480 0.26822 0.26991 0.28457 0.28918 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85922 0.97103 0.85864 1.29827 1.05069 1.03087 0.46164 0.38075 0.23893 1.13248 0.85928 0.96391 0.87471 1.03738 1.24045 1.11137 0.29471 0.43446 0.37708 1.15912 0.83117 0.82601 0.72346 1.00492 1.06026 1.05726 0.17167 0.28943 0.28130 1.15920 0.83106 0.82884 0.71385 1.06048 0.98046 1.06098 0.30652 0.16217 0.27564 1.15918 0.83114 0.82565 0.72004 0.95234 1.12574 1.02917 0.07407 0.43091 0.22363 1.17420 0.81415 0.71585 0.71192 0.85099 0.91758 0.92823 0.07281 0.25081 0.19980 1.17436 0.81401 0.73101 0.62008 0.87567 0.76992 0.94536 0.08648 0.00353 0.16936 1.17428 0.81397 0.74209 0.38812 0.89424 0.85735 0.86527 -0.15737 0.01828 -0.01144 1.17431 0.81382 0.74698 0.49816 0.88274 0.86440 0.87720 -0.06248 0.11199 0.02255 1.17433 0.81395 0.75947 0.31058 0.94255 0.82694 0.82401 -0.04462 0.07189 0.08998 1.17435 0.81414 0.75117 0.53853 0.79864 0.89436 0.90338 0.12891 0.23415 0.19848 1.17457 0.81410 0.78792 0.23887 0.87801 0.75143 0.84265 0.07026 0.15725 0.03802 1.17435 0.81403 0.74710 0.56412 0.91407 0.84231 0.86475 0.16717 0.17300 0.16573 1.17434 0.81415 0.74624 0.53632 0.90245 0.85140 0.87545 0.13783 0.14636 0.16610 1.17440 0.81416 0.75137 0.53292 0.88602 0.85298 0.86830 -0.00488 0.20750 0.18335 1.17441 0.81418 0.75369 0.52835 0.90760 0.84503 0.84908 0.11253 0.15441 0.07826 1.17458 0.81421 0.79633 0.22499 0.80817 0.88012 0.78021 0.07645 0.06388 0.10118 1.17423 0.81445 0.73155 0.69657 0.79501 0.95056 0.94849 0.09563 0.20787 0.20495 1.17418 0.81433 0.72629 0.71559 0.91981 0.87956 0.94059 0.20234 0.16446 0.23160 0.50690 0.22759 0.51073 0.25301 0.51090 0.21116 0.51446 0.21324 0.49348 0.19857 0.48945 0.17448 0.51488 0.23918 0.51461 0.25593 0.51598 0.25909 0.51578 0.25965 0.46933 0.16611 0.51133 0.26289 0.51091 0.26437 0.50467 0.22871 0.50351 0.24282 0.50399 0.24516 0.50936 0.26578 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 O O N N N 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 -0.282563 -0.325823 -0.404591 -0.379183 -0.371857 -0.636328 -0.189780 0.415204 0.070322 0.230928 -0.436103 0.246906 -0.426633 -0.350641 -0.266099 -0.217548 0.279870 -0.619307 -0.768747 0.265513 0.236265 0.277939 0.272296 0.307944 0.336071 0.245937 0.229461 0.224926 0.224567 0.364560 0.225787 0.224711 0.266625 0.253666 0.250842 0.224862 0.00000 -1.45129402e+00 2.51846350e-01 1.07134380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6888 0.6401 2.7231 4.6295 -102.8497 -104.3164 -119.0854 4.0957 -5.6685 -13.1872 5.9008 4.4341 -10.3349 4.0957 -5.6685 -13.1872 -40.6212 35.7963 28.4108 -20.7513 11.1181 41.6921 -59.3946 11.8371 28.7153 5.2270 -4866.4252 -1235.2269 -1020.2641 11.2939 -254.2354 61.4023 -108.6743 -159.8211 -143.3053 -1131.3425 -1169.4611 -349.6989 -182.8786 -46.8405 19.7105 0 -857.3399186 7.128E-9 2.24E-5 4.3871279,3.2966356,-7.6837635,3.0450177,-4.2143783,-9.8043423 C01 [X(C14H17N3O2)] -1.451294 0.2518463 1.0713438 @ 0.000000382 -0.000029469 -0.000032902 0.000005569 0.000009529 0.000001614 0.000007735 -0.000017683 0.000023666 -0.000033516 -0.000018797 -0.000062432 0.000009466 0.000003772 -0.000040514 0.000027566 -0.000037912 -0.000010230 0.000081104 0.000019712 0.000002802 -0.000044056 0.000062181 -0.000049554 0.000063044 -0.000018644 0.000030154 -0.000020562 0.000024781 -0.000020561 -0.000003820 -0.000029961 0.000000712 -0.000045567 0.000033196 0.000039296 -0.000005294 0.000006843 -0.000004596 -0.000005666 -0.000008304 -0.000004616 0.000006430 -0.000005009 -0.000004785 -0.000008619 -0.000001487 -0.000000093 -0.000017798 0.000015474 0.000032567 0.000045589 -0.000024631 -0.000010891 -0.000017896 0.000002737 -0.000022534 -0.000010705 0.000001679 0.000004358 0.000006998 0.000008148 -0.000003872 -0.000012632 -0.000029318 0.000014282 0.000000884 0.000004404 0.000002089 -0.000007155 0.000011286 0.000002687 -0.000004497 0.000008812 0.000005505 -0.000001218 0.000001783 0.000002715 -0.000000567 -0.000003542 -0.000000743 0.000004541 0.000000489 -0.000003569 0.000002455 0.000004713 0.000000153 -0.000030916 -0.000001219 0.000050260 0.000021157 0.000007696 0.000001301 0.000007367 0.000005504 0.000012355 -0.000040374 -0.000005479 0.000013843 0.000007449 0.000002597 0.000008771 0.000006764 0.000002173 0.000016013 0.000006362 -0.000006055 0.000006750 242.1686999999999 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000151412 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25441.inp" -scrdir="/scratch/" chk=000151412-Freq.chk nprocshared=12 mem=21GB #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 000151412 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000038 0.078819 0.024859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.111528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.0495958319 224 524 224 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549418 0.000000 6.558250 6.097731 0.000000 3.425173 2.321158 4.600405 0.000000 2.342127 2.826741 6.997892 3.078852 0.000000 2.815030 4.321149 3.758359 2.503194 3.769231 0.000000 2.488148 2.848758 4.578838 1.482093 2.458424 1.551888 0.000000 4.287481 4.802548 2.290406 2.913372 5.013071 1.508718 2.569370 0.000000 5.104927 5.420896 2.281807 3.321890 5.927698 2.641012 3.539406 1.455418 0.000000 6.447202 6.182528 1.398811 4.365909 7.076116 3.801654 4.643019 2.338606 1.441299 0.000000 5.390573 5.297888 1.403935 3.845939 5.828765 2.606699 3.459427 1.395182 2.281851 2.285543 0.000000 1.271501 3.316218 6.066718 2.517419 1.375398 2.549065 1.564984 3.916136 4.824412 6.063286 4.890296 0.000000 5.175920 5.830244 3.620383 3.580837 6.199405 3.325928 4.071429 2.644039 1.422975 2.466578 3.689687 5.077134 0.000000 7.594100 7.170304 2.555283 5.366193 8.247737 5.089197 5.870492 3.690529 2.500315 1.412368 3.672508 7.250068 2.885382 0.000000 6.525373 6.846788 4.177832 4.718951 7.487596 4.715298 5.402973 3.858246 2.439257 2.801533 4.651484 6.423994 1.408596 2.472070 0.000000 7.605396 7.447100 3.767539 5.490551 8.406824 5.437327 6.166099 4.261145 2.834437 2.412481 4.643952 7.382276 2.469006 1.410080 1.426964 0.000000 4.365067 1.281204 5.379948 1.375823 3.254900 3.775404 2.503531 4.068322 4.417751 5.228817 4.737649 3.269516 4.675301 6.113878 5.621627 6.264807 0.000000 2.884177 3.991001 8.422679 4.426432 1.466200 5.023325 3.857403 6.365944 7.249453 8.462239 7.228524 2.489228 7.387117 9.611346 8.660018 9.678242 4.509436 0.000000 5.616192 2.450797 5.809687 2.465860 4.639390 4.902436 3.862916 4.879520 4.800586 5.421416 5.511341 4.644032 4.813002 5.986261 5.414544 5.962229 1.521567 5.752613 0.000000 2.452930 4.902885 4.421988 2.879676 3.996535 1.105332 2.164818 2.167029 2.822627 4.169882 3.450220 2.641830 3.049619 5.302374 4.443687 5.389533 4.236712 5.063752 5.242517 0.000000 2.919465 4.884808 4.145560 3.420488 3.953857 1.104200 2.151178 2.165483 3.477348 4.463808 2.832678 2.799598 4.281222 5.813178 5.649940 6.290071 4.576452 5.098602 5.830133 1.755897 0.000000 3.249509 2.566564 4.574074 2.084464 2.601439 2.198249 1.107680 2.931564 4.079275 4.932491 3.386196 2.175899 4.859238 6.221582 6.140420 6.719397 2.624375 4.035561 4.066844 3.078594 2.437413 0.000000 5.620491 5.447120 2.173828 4.365528 5.877879 3.027354 3.726389 2.248654 3.351832 3.310885 1.088818 5.063370 4.741414 4.654057 5.739239 5.703062 5.133083 7.247312 6.062337 3.997730 2.894715 3.364502 0.000000 7.493437 6.770389 1.017434 5.480127 7.824310 4.690641 5.454960 3.266029 3.266961 2.154759 2.157735 6.958904 4.550349 2.920546 4.937521 4.283745 6.132909 9.261610 6.498109 5.402412 4.967394 5.314084 2.552342 0.000000 3.826518 3.229983 4.267755 1.023293 3.951680 2.592084 2.157834 2.670905 2.637706 3.746549 3.746910 3.190383 2.646259 4.602433 3.723789 4.567298 2.078494 5.224396 2.601063 2.740263 3.661038 2.906406 4.487117 5.196286 0.000000 4.423554 5.675539 4.478527 3.375344 5.648529 3.146029 3.792203 2.987682 2.197180 3.470704 4.259118 4.494869 1.097436 3.982171 2.178269 3.462141 4.551777 6.704109 4.810026 2.561543 4.112182 4.747712 5.225471 5.458159 2.488430 0.000000 8.591752 7.905716 2.904051 6.268177 9.150087 5.995594 6.759379 4.532247 3.498391 2.196196 4.225475 8.195946 3.981193 1.095843 3.467327 2.184553 6.908028 10.545330 6.714559 6.297276 6.639704 6.992431 5.077464 2.883054 5.565640 5.077852 0.000000 6.899081 7.408509 5.272263 5.295983 7.943555 5.454398 6.059901 4.791741 3.435088 3.896778 5.693128 6.903031 2.171759 3.452724 1.095544 2.181561 6.150792 9.005130 5.815341 5.014188 6.410997 6.891509 6.775925 6.028366 4.274978 2.505053 4.357329 0.000000 8.619095 8.355205 4.699234 6.463865 9.413178 6.524474 7.220423 5.355119 3.929819 3.410392 5.681346 8.412359 3.451645 2.169360 2.183818 1.095576 7.150716 10.663247 6.680742 6.435878 7.380651 7.776438 6.721121 5.077466 5.520264 4.353292 2.509550 2.497548 0.000000 3.229050 1.904012 6.795087 2.838998 1.036199 4.013706 2.514622 5.031564 5.918180 6.933048 5.700658 2.058701 6.284144 8.078924 7.508304 8.312278 2.622799 2.182778 4.010733 4.436147 4.291878 2.362522 5.721526 7.557726 3.820766 5.872079 8.917987 8.019283 9.300062 0.000000 3.674151 4.435234 8.948012 5.195417 2.127933 5.651070 4.493447 6.982353 7.993917 9.135377 7.694982 3.240099 8.267448 10.345872 9.570084 10.520984 5.176221 1.105559 6.473194 5.820852 5.558947 4.429532 7.563302 9.723727 6.071556 7.644969 11.234583 9.978988 11.530004 2.608699 0.000000 3.608226 4.053324 8.999608 4.688417 2.132617 5.716171 4.452601 6.977033 7.708215 8.927178 7.895462 3.193436 7.705005 9.983445 8.887655 9.944404 4.553891 1.106268 5.583143 5.695209 5.950093 4.693421 8.000891 9.852169 5.439408 6.988836 10.928998 9.138615 10.874877 2.554778 1.795865 0.000000 2.413801 4.825077 8.604424 4.792478 2.090400 4.984437 4.093104 6.425713 7.283065 8.578447 7.389866 2.548154 7.325922 9.721721 8.616680 9.717318 5.140603 1.101872 6.372336 4.822939 4.989995 4.462296 7.452620 9.487277 5.456559 6.542665 10.699294 8.903301 10.702194 3.034272 1.797769 1.796682 0.000000 6.476377 2.739661 5.827838 3.206597 5.325642 5.497685 4.484776 5.282830 5.225309 5.583645 5.655354 5.415008 5.425786 6.091930 5.923716 6.232622 2.149239 6.479844 1.103381 5.992129 6.361867 4.451346 6.122247 6.370972 3.389168 5.600897 6.669016 6.413667 6.899527 4.556434 7.079553 6.339156 7.190787 0.000000 5.908970 2.781521 6.890536 3.175889 4.776177 5.672629 4.517112 5.826729 5.740792 6.447747 6.547577 4.984228 5.583436 6.957739 6.140568 6.796386 2.155326 5.662673 1.103862 5.895469 6.585234 4.772502 7.081198 7.596872 3.358208 5.427566 7.706966 6.385306 7.451039 4.167202 6.404206 5.284167 6.316179 1.776916 0.000000 5.746337 3.367830 5.424702 2.582502 5.206525 4.795231 4.058137 4.583851 4.195596 4.800636 5.307911 4.941054 4.001712 5.194261 4.434460 5.005720 2.204117 6.345020 1.103174 5.001532 5.823187 4.458520 6.027201 6.150337 2.266343 4.068549 5.963416 4.776841 5.672788 4.735568 7.160761 6.213701 6.817397 1.795473 1.797283 0.000000 C14H17N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,15,16,13,14,6,11,17,8,9,10,7,12,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1,19.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s3s9;s3s8;s1s5s7;s9;s10;s13;s14s15;s2s4;s5;s17;s6;s6;s7;s11;s3;s4;s13;s14;s15;s16;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6549666 0.2109558 0.1972327 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9852 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.54D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.955747808364 -856.810144395385 0.145603412979 -857.200479661172 -0.390335265787 -857.203056454801 -0.002576793629 -857.279233923189 -0.076177468387 -857.338352561332 -0.059118638144 -857.339410102494 -0.001057541162 -857.339735873054 -0.000325770560 -857.339820034929 -0.000084161875 -857.339825960687 -0.000005925758 -857.339939292187 -0.000113331500 -857.339938449107 0.000000843081 -857.339939759671 -0.000001310565 -857.339939747901 0.000000011770 -857.339939818043 -0.000000070142 -857.339939818892 -0.000000000849 -857.339939819054 -0.000000000162 -857.339939819148 -0.000000000095 -857.339939819096 0.000000000053 -857.339939819 19 8.531626427978e+02 -4.802770346634e+03 1.690218168185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401354. IVT= 173554 IEndB= 173554 NGot= 2818572288 MDV= 2500866135 LenX= 2500866135 LenY= 2500815518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.67D+02 9.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.03D+02 2.22D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.83D-01 7.27D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.99D-04 9.79D-04. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.76D-08 2.03D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.27D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.09D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.031 20.757 144.189 9.203 13.454 164.718 355.610 42.283 252.823 30.262 25.935 370.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2422.400S 2017-08-30T12:20:00.000+02:00 -18.73831 -18.72164 -14.05131 -14.03415 -14.00788 -10.00798 -9.98675 -9.95048 -9.94589 -9.93887 -9.91441 -9.91413 -9.91156 -9.90981 -9.90845 -9.90830 -9.90542 -9.90540 -9.90532 -0.95089 -0.93132 -0.90481 -0.85050 -0.82593 -0.77033 -0.73849 -0.70457 -0.67574 -0.66892 -0.65518 -0.63851 -0.58900 -0.57135 -0.54764 -0.53888 -0.51337 -0.50899 -0.49534 -0.46857 -0.44952 -0.44356 -0.43355 -0.42680 -0.40829 -0.39808 -0.39613 -0.39203 -0.38738 -0.38268 -0.37421 -0.36194 -0.35964 -0.35033 -0.34572 -0.33753 -0.33299 -0.32246 -0.31885 -0.31292 -0.30336 -0.30180 -0.29978 -0.25289 -0.23344 -0.21333 -0.20873 -0.20159 -0.19297 -0.18439 -0.05429 -0.03036 -0.02105 -0.01479 0.01388 0.04331 0.06551 0.08173 0.09779 0.10160 0.10324 0.10709 0.11192 0.11455 0.12374 0.12845 0.13841 0.14101 0.14736 0.14872 0.15455 0.16095 0.16619 0.17159 0.17550 0.17963 0.18411 0.19049 0.19203 0.20652 0.21559 0.21687 0.22724 0.22989 0.23525 0.24336 0.25107 0.25521 0.26480 0.26824 0.26990 0.28459 0.28917 0.29542 0.30230 0.30788 0.32773 0.33019 0.33379 0.34318 0.34513 0.35006 0.35842 0.36582 0.36807 0.37417 0.38240 0.38694 0.39302 0.40190 0.40906 0.41168 0.42058 0.42704 0.44195 0.44393 0.45484 0.47254 0.47852 0.47896 0.48771 0.49928 0.50746 0.52031 0.53170 0.53709 0.54826 0.57066 0.57310 0.57612 0.59556 0.61319 0.61772 0.62041 0.63825 0.64195 0.66665 0.68195 0.70121 0.72736 0.73752 0.74909 0.77864 0.80576 0.81796 0.82048 0.83489 0.85318 0.88189 0.88667 0.90703 0.90894 0.91355 0.92089 0.92869 0.94512 0.96716 0.97972 0.99098 1.01229 1.01969 1.04499 1.06219 1.06609 1.07198 1.07619 1.09132 1.11558 1.12351 1.15634 1.17260 1.18223 1.19110 1.20670 1.22093 1.25821 1.27941 1.30005 1.33024 1.34920 1.44784 1.45876 1.47110 1.54604 1.66907 1.70426 22.31660 22.39053 22.46797 22.51007 22.55680 22.56842 22.57403 22.60828 22.61089 22.64705 22.67623 22.68260 22.74242 22.78789 31.48267 31.48805 31.52952 41.54732 41.56729 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 O O N N N 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 -0.282402 -0.325807 -0.404592 -0.379211 -0.371693 -0.636428 -0.189612 0.415092 0.070644 0.231051 -0.436144 0.246531 -0.426800 -0.350744 -0.266109 -0.217631 0.279877 -0.619439 -0.768785 0.265529 0.236320 0.277934 0.272324 0.307932 0.336074 0.245938 0.229498 0.224899 0.224589 0.364539 0.225811 0.224730 0.266688 0.253674 0.250850 0.224871 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 O O N N N C C C C C C C C C C C C C C -0.282402 -0.325807 -0.096660 -0.043137 -0.007154 -0.134578 0.088322 0.415092 0.070644 0.231051 -0.163820 0.246531 -0.180862 -0.121247 -0.041210 0.006958 0.279877 0.097791 -0.039390 0.00000 1.39779022e+00 6.77825152e-01 -9.50609595e-01 2.18031419e+02 2.07572630e+01 1.44188580e+02 9.20281551e+00 1.34541214e+01 1.64718280e+02 -5.6498 -0.0006 -0.0005 -0.0005 0.6041 5.9219 24.8420 34.6830 47.0502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5697 34.6408 47.0090 60.9084 74.1883 89.3003 94.3041 116.9181 138.6309 166.7782 191.1527 200.5341 217.6694 230.3164 261.7633 309.5690 319.8417 355.5913 423.6730 428.4524 452.6940 500.6780 520.2246 536.4481 560.1243 575.8351 577.9142 591.9253 606.5580 636.1207 658.1000 739.5736 747.9363 751.9622 755.4567 772.7167 808.9279 838.1028 850.8818 853.4317 867.2508 911.2400 933.1469 941.0626 972.1937 981.1515 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