Gaussian 09 GINC-KIMIK2023 CBGUSER 000285676 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.16009999999983 0 1 AuxInfo=1/0/N:11,12,20,17,9,18,13,14,10,19,16,15,8,7,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:35OOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s9s11;s2s10;s3s13;s1s4s14;s4s6;s4s5;s5s16;s7s8s18;s6s7;s9;s10;s11;s11;s12;s12;s13;s14;s15;s2;s3;s17;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21049.inp" -scrdir="/scratch/" chk=000285676.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285676 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 20 10 15 13 30 14 31 15 16 17 17 18 16 20 19 20 19 34 35 10 11 12 21 13 22 12 23 24 25 26 14 27 15 28 29 18 32 19 33 1.4603 1.4281 1.431 0.9893 1.4147 0.9963 1.4765 1.4027 1.437 1.3346 1.4061 1.3722 1.3603 1.3812 1.371 1.3694 1.0082 1.0079 1.5104 1.5216 1.5215 1.1027 1.5458 1.117 1.5121 1.0882 1.0895 1.089 1.0889 1.5549 1.1075 1.5585 1.1115 1.1232 1.4395 1.0873 1.4279 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 15 15 16 17 16 19 19 19 34 10 10 10 11 12 1 1 1 9 9 13 9 9 12 12 23 9 9 11 11 25 2 2 2 10 10 14 3 3 3 13 13 15 1 1 1 4 4 14 4 4 6 4 4 5 5 5 16 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 30 31 16 17 17 18 20 20 34 35 35 11 12 21 21 21 9 13 22 13 22 22 23 24 23 24 24 25 26 25 26 26 10 14 27 14 27 27 13 15 28 15 28 28 4 14 29 14 29 29 6 18 18 5 32 32 16 19 19 8 18 18 7 33 33 112.4222 109.9041 110.5012 125.3205 128.7503 105.8586 105.7817 113.4466 118.7748 120.2641 120.7283 118.8429 119.2594 119.72 112.6612 118.6079 117.4376 108.4467 107.1248 103.3518 113.178 113.0464 111.0112 119.3303 119.5857 119.8295 119.4796 110.4756 119.7745 119.0462 119.7968 119.9811 110.2396 104.9588 108.8726 109.2768 106.2884 113.7564 113.2673 109.7975 110.7487 103.4657 105.1645 114.4026 113.3501 108.3225 107.772 105.9461 111.7227 109.2705 113.5134 129.6756 105.7413 124.5776 112.4554 120.9138 126.6125 110.145 133.0108 116.8431 118.5564 118.8771 122.5637 127.4802 116.8173 115.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 10 30 30 30 31 31 31 16 16 16 17 17 17 15 15 17 17 15 15 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 11 11 11 12 12 12 21 21 21 10 10 21 21 10 10 21 21 1 1 1 9 9 9 22 22 22 23 23 24 24 2 2 2 10 10 10 27 27 27 3 3 3 13 13 13 28 28 28 4 4 6 6 5 5 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 10 10 10 15 15 15 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 9 13 22 4 14 29 10 14 27 13 15 28 1 14 29 1 14 29 6 18 6 18 5 32 5 32 4 32 16 19 4 18 7 33 8 18 6 33 7 18 7 18 1 13 22 1 13 22 1 13 22 23 24 23 24 25 26 25 26 2 14 27 2 14 27 2 14 27 25 26 25 26 3 15 28 3 15 28 3 15 28 1 4 29 1 4 29 1 4 29 5 19 5 19 7 8 7 8 -114.5586 7.9163 125.2219 109.4386 -11.5965 -133.4201 -174.163 -60.7012 63.4802 -49.7453 65.956 -172.2728 129.7051 -111.7371 14.7214 -46.7962 71.7616 -161.7798 2.3606 -178.474 179.5246 -1.31 178.3186 -0.222 1.2858 -177.2548 -0.6577 177.7824 -0.2141 -179.8059 179.2582 0.234 -0.1386 179.8021 -179.216 0.1934 -0.0725 179.9861 -177.5928 3.0208 -2.3117 178.3019 -169.6069 71.677 -55.6242 -99.9879 141.2959 13.9947 44.4319 -74.2842 158.4145 -141.1087 0.1887 2.8499 144.1473 0.8857 141.567 -141.8873 -1.206 114.3766 -0.8932 -126.2207 -126.1453 118.5848 -6.7426 2.2164 -113.0534 121.6191 141.8335 -0.4072 -0.1041 -142.3449 1.0337 -118.1539 116.8241 113.6206 -5.567 -130.589 -120.7533 120.059 -4.963 -108.2318 132.8831 8.7741 10.3186 -108.5666 127.3244 135.9973 17.1122 -106.9968 0.9917 -179.3428 -179.7885 -0.123 179.4677 -1.1478 -0.1028 179.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9956 LenP2D= 32302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.52D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00130 0.00264 0.00337 0.00702 0.00820 0.01312 0.01686 0.01716 0.01832 0.01886 0.02036 0.02082 0.02089 0.02099 0.02270 0.02486 0.02947 0.02981 0.03108 0.03375 0.03393 0.03613 0.03680 0.04526 0.04740 0.04980 0.05025 0.05434 0.05889 0.06174 0.06818 0.07021 0.07605 0.07767 0.08533 0.09388 0.09964 0.10395 0.11462 0.13572 0.15327 0.15379 0.15847 0.15961 0.15996 0.16014 0.16382 0.16554 0.16873 0.17722 0.18171 0.19380 0.21783 0.23249 0.23834 0.24782 0.24850 0.24948 0.25346 0.25549 0.25982 0.26899 0.27449 0.27961 0.30079 0.30689 0.31388 0.31557 0.32200 0.32664 0.32941 0.33267 0.33468 0.33793 0.34500 0.34891 0.34929 0.34953 0.35018 0.35292 0.35542 0.37864 0.39280 0.40235 0.41334 0.42924 0.44369 0.46236 0.46310 0.46599 0.47780 0.49045 0.49796 0.49991 0.50625 0.51131 0.51949 0.55590 RFO step: Lambda=-3.92483555D-08. 1 2 0.00093199 0.00000066 0.00000032 0.00000021 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 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 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 2.84375 2.75353 2.78495 1.87019 2.75802 1.88573 2.83157 2.65674 2.66174 2.54203 2.65841 2.58627 2.58231 2.59921 2.58532 2.58611 1.92351 1.92336 2.85710 2.91041 2.89641 2.07255 2.93192 2.09005 2.90134 2.06628 2.06824 2.06798 2.06587 2.94697 2.08981 2.91079 2.08592 2.08250 2.69070 2.05324 2.69448 2.06769 1.90536 1.91934 1.85819 2.26968 2.15421 1.85397 1.81331 1.95691 2.06158 2.09073 2.07792 2.11442 2.07175 2.09635 1.99074 2.04006 2.03799 1.92736 1.84541 1.85561 1.99562 1.93255 1.90031 2.05874 2.05433 2.06720 2.06034 1.99543 2.05465 2.05869 2.05970 2.06462 1.99413 1.88383 1.93361 1.93503 1.83332 1.94210 1.93304 1.91821 1.87179 1.93469 1.78216 1.98347 1.96530 1.89483 1.85638 1.87771 1.96363 1.91854 1.94898 2.26069 1.83203 2.19043 1.97988 2.10924 2.19391 1.94549 2.29768 2.04002 2.07697 2.07725 2.12897 2.24016 2.02491 2.01811 -2.07042 0.09704 2.11540 1.67565 -0.44140 -2.53203 2.70341 -1.58143 0.57220 0.38236 2.30649 -1.82488 -2.69201 -0.64225 1.54155 0.57620 2.62597 -1.47342 0.10861 -3.04218 3.14022 -0.01058 3.05497 -0.10397 0.01423 3.13848 -0.01110 -3.13436 0.00384 -3.13788 3.13786 0.00719 -0.00511 3.13598 -3.13900 0.00376 -0.00017 -3.14126 -3.13280 0.00758 -0.00775 3.13263 -2.70160 1.50316 -0.65108 -1.48024 2.72451 0.57027 1.06814 -1.01029 3.11865 -2.47006 0.03729 0.02602 2.53336 0.00518 2.51042 -2.52781 -0.02257 2.34145 0.27768 -1.81489 -1.81767 2.40174 0.30918 0.35383 -1.70994 2.48068 2.52749 0.00426 -0.00381 -2.52704 -0.57119 -2.55370 1.60825 1.45864 -0.52386 -2.64510 -2.72597 1.57471 -0.54652 -1.42161 2.78915 0.62208 0.59503 -1.47740 2.63872 2.72873 0.65630 -1.51076 0.00445 -3.13703 3.13732 -0.00416 3.13994 -0.00045 -0.00179 3.14101 0.00002 -0.00007 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00017 -0.00004 -0.00012 0.00010 0.00002 0.00010 0.00004 -0.00011 -0.00017 -0.00019 -0.00013 -0.00025 -0.00019 -0.00014 -0.00025 -0.00007 -0.00002 -0.00013 0.00022 0.00026 0.00032 0.00036 -0.00007 0.00002 0.00010 -0.00002 0.00008 0.00015 -0.00001 0.00009 0.00017 0.00007 0.00019 0.00025 0.00006 0.00018 0.00025 0.00011 0.00023 0.00029 0.00020 0.00019 0.00002 0.00001 0.00005 -0.00036 0.00006 -0.00035 2.84381 2.75327 2.78504 1.87020 2.75797 1.88573 2.83178 2.65673 2.66178 2.54206 2.65841 2.58629 2.58230 2.59921 2.58535 2.58612 1.92351 1.92336 2.85704 2.91046 2.89648 2.07254 2.93192 2.09005 2.90124 2.06629 2.06823 2.06799 2.06586 2.94682 2.08982 2.91083 2.08593 2.08251 2.69068 2.05325 2.69450 2.06770 1.90534 1.91927 1.85823 2.26952 2.15427 1.85397 1.81331 1.95689 2.06158 2.09070 2.07793 2.11443 2.07163 2.09624 1.99096 2.04000 2.03796 1.92740 1.84536 1.85548 1.99559 1.93259 1.90041 2.05865 2.05450 2.06721 2.06041 1.99532 2.05451 2.05887 2.05961 2.06476 1.99408 1.88389 1.93351 1.93498 1.83337 1.94204 1.93314 1.91825 1.87171 1.93475 1.78211 1.98356 1.96522 1.89481 1.85643 1.87781 1.96340 1.91859 1.94904 2.26066 1.83203 2.19045 1.97985 2.10918 2.19401 1.94550 2.29767 2.04001 2.07700 2.07725 2.12894 2.24017 2.02491 2.01810 -2.07019 0.09723 2.11562 1.67525 -0.44155 -2.53232 2.70243 -1.58237 0.57128 0.38268 2.30674 -1.82475 -2.69374 -0.64407 1.53968 0.57558 2.62526 -1.47418 0.10960 -3.04140 3.14024 -0.01075 3.05416 -0.10478 0.01433 3.13857 -0.01107 -3.13432 0.00370 -3.13802 3.13758 0.00714 -0.00509 3.13618 -3.13869 0.00368 -0.00012 -3.14139 -3.13291 0.00788 -0.00809 3.13271 -2.70128 1.50353 -0.65086 -1.48010 2.72472 0.57032 1.06840 -1.00997 3.11882 -2.47010 0.03716 0.02612 2.53338 0.00528 2.51046 -2.52792 -0.02274 2.34126 0.27755 -1.81513 -1.81786 2.40161 0.30893 0.35376 -1.70995 2.48055 2.52771 0.00452 -0.00349 -2.52668 -0.57126 -2.55367 1.60835 1.45862 -0.52379 -2.64495 -2.72597 1.57480 -0.54636 -1.42154 2.78934 0.62234 0.59509 -1.47722 2.63897 2.72884 0.65653 -1.51047 0.00465 -3.13684 3.13734 -0.00415 3.13999 -0.00080 -0.00173 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.004846 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.459239e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 20 10 15 13 30 14 31 15 16 17 17 18 16 20 19 20 19 34 35 10 11 12 21 13 22 12 23 24 25 26 14 27 15 28 29 18 32 19 33 1.5048 1.4571 1.4737 0.9897 1.4595 0.9979 1.4984 1.4059 1.4085 1.3452 1.4068 1.3686 1.3665 1.3754 1.3681 1.3685 1.0179 1.0178 1.5119 1.5401 1.5327 1.0967 1.5515 1.106 1.5353 1.0934 1.0945 1.0943 1.0932 1.5595 1.1059 1.5403 1.1038 1.102 1.4239 1.0865 1.4259 1.0942 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 14 15 15 16 17 16 19 19 19 34 10 10 10 11 12 1 1 1 9 9 13 9 9 12 12 23 9 9 11 11 25 2 2 2 10 10 14 3 3 3 13 13 15 1 1 1 4 4 14 4 4 6 4 4 5 5 5 16 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 30 31 16 17 17 18 20 20 34 35 35 11 12 21 21 21 9 13 22 13 22 22 23 24 23 24 24 25 26 25 26 26 10 14 27 14 27 27 13 15 28 15 28 28 4 14 29 14 29 29 6 18 18 5 32 32 16 19 19 8 18 18 7 33 33 109.1693 109.9702 106.4667 130.0429 123.4271 106.2245 103.8949 112.1224 118.1197 119.7899 119.0561 121.1471 118.7027 120.1121 114.061 116.8867 116.7684 110.4295 105.7342 106.3183 114.3406 110.7268 108.8796 117.957 117.7047 118.4418 118.0489 114.3296 117.7228 117.9545 118.0121 118.2942 114.2555 107.9353 110.7877 110.8692 105.0416 111.274 110.7552 109.9056 107.2456 110.8498 102.11 113.6443 112.6036 108.566 106.3628 107.5846 112.5076 109.9243 111.6685 129.5278 104.9675 125.5025 113.4389 120.8507 125.702 111.4685 131.6472 116.8843 119.0014 119.0178 121.9807 128.3519 116.0186 115.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 10 30 30 30 31 31 31 16 16 16 17 17 17 15 15 17 17 15 15 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 11 11 11 12 12 12 21 21 21 10 10 21 21 10 10 21 21 1 1 1 9 9 9 22 22 22 23 23 24 24 2 2 2 10 10 10 27 27 27 3 3 3 13 13 13 28 28 28 4 4 6 6 5 5 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 10 10 10 15 15 15 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 9 13 22 4 14 29 10 14 27 13 15 28 1 14 29 1 14 29 6 18 6 18 5 32 5 32 4 32 16 19 4 18 7 33 8 18 6 33 7 18 7 18 1 13 22 1 13 22 1 13 22 23 24 23 24 25 26 25 26 2 14 27 2 14 27 2 14 27 25 26 25 26 3 15 28 3 15 28 3 15 28 1 4 29 1 4 29 1 4 29 5 19 5 19 7 8 7 -118.6265 5.5599 121.2033 96.0074 -25.2903 -145.0747 154.8941 -90.6092 32.7848 21.9076 132.1522 -104.558 -154.2411 -36.7981 88.3243 33.0139 150.4568 -84.4208 6.2231 -174.3043 179.9212 -0.6062 175.0367 -5.9571 0.8156 179.8218 -0.636 -179.5854 0.2202 -179.7874 179.7863 0.4121 -0.2929 179.6782 -179.8514 0.2157 -0.0096 -179.9807 -179.4964 0.4345 -0.4443 179.4866 -154.7901 86.1248 -37.3042 -84.8116 156.1032 32.6742 61.1996 -57.8855 178.6855 -141.5237 2.1364 1.4907 145.1509 0.2967 143.8364 -144.8326 -1.2929 134.1552 15.9099 -103.9853 -104.1449 137.6098 17.7146 20.2732 -97.9722 142.1326 144.8148 0.2443 -0.2182 -144.7886 -32.7268 -146.316 92.1461 83.5741 -30.0151 -151.553 -156.1864 90.2244 -31.3136 -81.452 159.8063 35.6427 34.0928 -84.6488 151.1875 156.3448 37.6032 -86.5604 0.255 -179.7387 179.7553 -0.2384 179.9053 -0.0255 -0.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.16009999999983 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1.375445 1.368513 6.473587 6.446195 7.745089 7.701543 5.979510 5.497664 4.999819 2.428278 3.576478 1.425857 0.000000 5.819797 6.249651 5.585254 3.638817 4.099427 1.366501 1.368093 3.602693 6.600496 6.152111 7.802408 8.050391 5.195796 4.458185 4.573407 2.269130 4.448947 2.712208 2.353148 0.000000 2.793344 3.975063 4.987917 3.282105 3.937933 4.994106 6.245593 6.334392 1.096748 2.200192 2.258887 2.250837 2.871999 3.864402 3.480007 4.111744 3.185447 4.416067 5.572566 5.939045 0.000000 2.103120 2.427554 3.175820 4.185520 5.950839 5.818430 7.887973 8.577010 2.166272 1.106008 2.767191 2.767698 2.177367 3.025816 3.130070 5.314530 4.728214 6.239303 7.518070 7.105805 3.109515 0.000000 4.732214 4.412111 6.404799 5.734952 6.404354 7.107487 8.350463 8.497315 2.268594 3.524037 1.093427 2.269774 4.110838 5.568025 5.635959 6.465605 5.730048 6.813936 7.809781 7.988049 2.548865 3.808513 0.000000 4.189756 3.321082 5.372389 5.770789 7.010252 7.177768 8.875599 9.356300 2.266529 2.798277 1.094464 2.266132 3.465989 4.919042 5.195739 6.673679 6.054142 7.342771 8.466282 8.258287 3.150909 2.564098 1.838340 0.000000 3.378898 4.721554 5.628486 5.373074 6.325502 7.481032 9.109586 9.164672 2.259935 2.820775 2.265603 1.094329 4.285245 5.247236 4.793060 6.610849 5.224749 7.077390 8.402310 8.649609 3.142952 2.567679 3.159314 2.563929 0.000000 4.028680 5.547176 6.621633 5.333250 5.644098 7.415281 8.600481 8.285921 2.261693 3.541607 2.267924 1.093212 4.824229 5.861051 5.265520 6.400984 4.842137 6.526632 7.740921 8.394155 2.539270 3.810205 2.574271 3.158214 1.837278 0.000000 3.074898 2.134485 3.397526 3.109137 4.725561 3.641692 5.472763 6.505002 2.624935 2.207987 3.436987 4.130153 1.105882 2.208444 2.919447 3.479231 3.994146 4.440465 5.374517 4.684444 2.551080 3.032968 3.815615 3.649285 4.701005 4.834989 0.000000 3.353213 3.066225 2.120208 2.676164 4.790791 2.290556 4.721530 6.300392 4.496924 3.422699 5.613462 5.934270 2.243012 1.103821 2.213146 2.719807 4.067682 4.125467 4.957762 3.557832 4.430980 4.065438 6.176446 5.708119 6.229691 6.663406 2.456968 0.000000 2.075525 4.428429 2.517050 2.141275 4.163430 3.667906 5.734901 6.566738 4.421602 3.284807 5.835110 5.428476 3.359032 2.200125 1.102009 3.144248 3.039786 4.185122 5.423241 4.957879 4.487120 3.778347 6.636749 6.076140 5.413764 6.033628 3.971268 2.754269 0.000000 4.380409 0.989663 3.227900 4.990326 6.904881 5.055181 7.134784 8.548879 4.076469 3.282150 4.288805 5.284674 2.036556 2.934927 4.266860 5.326393 6.067116 6.499662 7.328758 6.080391 4.467991 3.389753 4.764142 3.873572 5.563196 6.221121 2.276380 3.168408 5.057378 0.000000 3.397955 2.037165 0.997885 4.429488 6.701230 4.927187 7.360013 8.763240 4.527158 3.083962 5.245964 5.582572 2.372751 1.987841 3.131280 5.089394 5.607013 6.426032 7.466358 6.208088 5.068684 2.909252 6.091185 4.878346 5.469680 6.575764 3.355515 2.652398 3.403857 2.591945 0.000000 2.563956 5.738791 5.173171 2.175802 2.167010 4.587716 5.604031 5.253928 3.537031 3.588554 5.006643 4.167723 4.340633 4.195131 2.811413 3.282264 1.086530 3.228309 4.613852 5.516106 3.078667 4.430317 5.508680 5.766760 4.519536 4.179485 4.386544 4.690160 3.200288 6.365894 5.762324 0.000000 6.603534 6.574813 5.914403 4.566491 5.192858 2.091966 2.088994 4.451463 7.378221 6.838647 8.498243 8.869361 5.710972 4.936736 5.307008 3.262814 5.490575 3.806063 3.322144 1.094177 6.781899 7.726237 8.675007 8.859800 9.450734 9.280609 5.218466 3.909360 5.642662 6.272576 6.479117 6.542038 0.000000 6.889355 8.773492 8.388472 4.778227 2.791802 4.840712 3.287825 1.017876 7.187486 7.486090 8.405508 8.133032 7.367651 7.070016 6.272853 4.052554 4.130909 2.649552 2.071960 4.421051 6.182435 8.567335 8.353910 9.293646 8.881718 7.892162 6.746745 6.733989 6.670715 8.899868 9.055340 4.902640 5.348418 0.000000 7.893622 9.248360 8.853832 5.591292 4.102383 4.794846 2.549018 1.017799 8.221558 8.382312 9.393400 9.345726 7.948211 7.549632 7.040706 4.492500 5.336435 3.355639 2.064385 3.908563 7.227071 9.473358 9.298730 10.194948 10.123857 9.221381 7.243533 6.968253 7.430301 9.201630 9.511359 6.267549 4.566578 1.773047 0.000000 0.5778473 0.2210566 0.1875583 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10101 LenP2D= 32849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.67D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -964.144229138439 -964.135358427267 0.008870711173 -964.373240888585 -0.237882461318 -964.377009669083 -0.003768780498 -964.424248461860 -0.047238792777 -964.427889320320 -0.003640858460 -964.428317120738 -0.000427800418 -964.428360169442 -0.000043048704 -964.428365467071 -0.000005297629 -964.428556738199 -0.000191271128 -964.428557147484 -0.000000409285 -964.428557142539 0.000000004946 -964.428557483570 -0.000000341031 -964.428557492958 -0.000000009388 -964.428557493462 -0.000000000504 -964.428557493624 -0.000000000163 -964.428557493663 -0.000000000039 -964.428557493684 -0.000000000020 -964.428557494 18 9.605321825183e+02 -5.417841716082e+03 1.910071952992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23552636e+00 -6.26319017e-01 -9.85626959e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001133370 -0.002603888 0.017288320 0.023589274 0.014880129 0.003056486 -0.002324570 0.033796592 0.004263359 -0.013359235 -0.008282435 -0.001272815 -0.004812118 -0.007940321 -0.003426770 0.013219103 0.001664827 -0.000060191 -0.000096880 -0.002295899 -0.001627363 0.004827789 0.001291550 0.001589935 -0.000462781 -0.000314689 0.002452460 0.008150734 -0.004938910 -0.001413908 0.008732461 -0.000750775 -0.012526711 -0.001252089 -0.010623446 0.011959448 0.003647292 -0.008896396 -0.000172841 -0.014349560 -0.007170240 -0.003426216 -0.012389046 -0.002948473 0.001058036 -0.014481023 -0.004194222 -0.003503362 -0.003426721 0.020816765 0.007971954 0.009733083 0.009158866 0.004655661 -0.001786761 0.005222045 0.002267707 -0.003041014 -0.003392731 -0.000872275 0.012517515 -0.000585927 0.002847486 0.002749963 -0.003453419 -0.012882343 -0.002917224 -0.005487191 -0.001539815 0.001382649 0.005765772 0.003439718 0.001572520 0.006885791 0.001167348 -0.001876759 -0.004416392 -0.003811576 -0.004555641 -0.004237155 0.002652674 0.002070949 -0.005514801 0.007451161 -0.003989869 -0.004478046 -0.015905464 0.000536676 0.001863264 -0.001705796 -0.001013126 -0.001882129 -0.003311734 -0.007235474 -0.000459265 -0.002570938 0.004168205 -0.004664240 -0.002713745 0.006439466 -0.005637518 -0.003733343 -0.008834417 0.003822907 0.002355451 0.033796592 0.007687899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.453393576371 -964.453438220318 -0.000044643948 -964.453438326613 -0.000000106295 -964.453438521266 -0.000000194652 -964.453438576607 -0.000000055342 -964.453438580777 -0.000000004170 -964.453438581104 -0.000000000327 -964.453438581147 -0.000000000043 -964.453438581145 0.000000000002 -964.453438581 9 9.601601490633e+02 -5.448132441895e+03 1.925607117024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801595 -18.781953 -18.760009 -14.070695 -14.027763 -14.008653 -14.006516 -13.999565 -10.006367 -9.998191 -9.982146 -9.980084 -9.971027 -9.967068 -9.964269 -9.961743 -9.940612 -9.919788 -9.909969 -9.907443 -0.983139 -0.966018 -0.947227 -0.926028 -0.905325 -0.864901 -0.825000 -0.796533 -0.792346 -0.716627 -0.706657 -0.691678 -0.616083 -0.601932 -0.592353 -0.564208 -0.548318 -0.543613 -0.530247 -0.522107 -0.503412 -0.487425 -0.473363 -0.470580 -0.460163 -0.453311 -0.437237 -0.427529 -0.415483 -0.413061 -0.402713 -0.400541 -0.394838 -0.382918 -0.369416 -0.348875 -0.339093 -0.328792 -0.324949 -0.323633 -0.296180 -0.291352 -0.275521 -0.270805 -0.264696 -0.258597 -0.251788 -0.242703 -0.236972 -0.230361 -0.224438 -0.203038 -0.201688 -0.064988 -0.042414 -0.017424 -0.004725 0.037141 0.055570 0.062417 0.073919 0.078232 0.082644 0.087309 0.094204 0.098192 0.105603 0.107419 0.109219 0.118397 0.122446 0.133334 0.139840 0.143128 0.145918 0.151629 0.164621 0.165922 0.179591 0.180503 0.190361 0.202283 0.210994 0.215302 0.227063 0.229668 0.239014 0.243174 0.252583 0.259836 0.262325 0.266044 0.270548 0.280959 0.285476 0.287739 0.290211 0.298755 0.305412 0.314083 0.319901 0.326730 0.331436 0.338046 0.341896 0.354700 0.359519 0.369587 0.382627 0.386064 0.390781 0.396528 0.402164 0.405094 0.411914 0.416544 0.421245 0.428541 0.440191 0.449710 0.468567 0.471828 0.473490 0.490705 0.505647 0.507122 0.517654 0.527732 0.542046 0.560085 0.577494 0.586544 0.607295 0.608536 0.614849 0.632848 0.639787 0.660270 0.692567 0.699201 0.708318 0.718347 0.721631 0.744307 0.763724 0.793939 0.806844 0.811020 0.826775 0.840211 0.845778 0.848397 0.874236 0.885937 0.899214 0.920300 0.939298 0.950192 0.956419 0.966173 0.984495 0.990322 1.013937 1.018826 1.032311 1.054008 1.073702 1.076600 1.092557 1.109539 1.122636 1.132933 1.168250 1.176492 1.190390 1.223467 1.227623 1.254494 1.283664 1.300273 1.316194 1.327801 1.441276 1.470130 1.480257 1.486808 1.569615 1.684559 1.754186 1.844448 22.337597 22.394048 22.455726 22.488165 22.498635 22.538778 22.571337 22.581517 22.616558 22.634887 22.654215 22.706155 31.445960 31.489827 31.522058 31.542364 31.561971 41.475326 41.541744 41.568981 29.118419 29.116837 29.117659 22.044341 22.045881 22.047178 22.045971 22.046331 15.959271 15.956405 15.953435 15.958606 15.955174 15.958403 15.956434 15.957197 15.951109 15.956769 15.957934 15.957537 2.178683 2.296512 2.120006 2.621366 1.871052 1.953945 2.081895 1.960997 1.670854 1.821147 1.876655 1.735904 1.726993 1.728749 1.698722 1.767988 1.536245 1.440535 1.235086 1.446507 1.603985 1.699163 1.238647 1.551871 1.722839 1.249167 1.398108 1.455724 1.303291 1.564075 1.554257 1.561451 1.548039 1.503871 1.415479 1.425095 1.327604 1.076066 1.993230 1.405620 2.098627 2.225867 1.827402 1.459113 1.951699 1.638139 1.782515 1.650451 1.949487 2.254992 2.131006 2.004272 1.678197 1.765569 1.889665 1.911959 1.800595 1.991211 1.651306 1.547299 1.743993 1.641631 1.289271 1.320614 1.882144 1.510964 1.499067 1.464627 1.620924 1.683340 1.863817 1.651750 1.512578 1.809740 1.731012 1.710658 1.664333 1.679387 2.070167 1.631728 1.857546 1.774977 1.605083 1.433169 1.462317 1.630442 1.715667 1.613021 1.692545 1.451149 1.378093 1.362485 1.524650 1.815299 1.619036 1.687511 1.287382 1.754733 1.728028 1.581161 1.777190 1.804736 1.652473 1.704385 2.100533 2.009308 1.541727 2.175136 2.117247 2.236042 2.187704 1.809548 1.850697 2.453509 2.334786 2.393209 2.263785 2.497624 2.211955 2.204560 2.111393 2.671078 1.993330 2.132476 2.081549 1.816153 2.594704 2.053746 2.195963 3.096900 2.125820 2.785169 2.112696 2.438578 2.594474 2.450456 2.154509 2.080723 2.144224 2.122034 2.160166 2.188783 2.522802 2.366977 2.536991 2.833729 2.632826 2.768090 2.888948 2.752014 2.629884 2.778839 2.693932 2.860479 2.706692 2.823029 2.787009 2.976391 2.766425 2.846628 2.800764 2.909012 2.878473 2.873466 2.839250 2.862234 2.758920 2.809838 2.775179 2.722764 2.803156 2.829877 2.789340 2.873961 2.812109 2.885948 3.050646 2.907541 2.967792 3.043221 3.200076 3.085502 3.778561 4.117012 3.574052 3.796059 4.089802 4.804435 5.009004 5.279760 57.409639 57.420544 57.402564 57.414430 57.400837 57.403704 57.401774 57.399672 57.379123 57.379568 57.379880 57.394559 80.071585 80.072179 80.070986 80.069992 80.069203 105.848655 105.846386 105.841030 9.601601490633D+02 PT16835.800S 2018-03-28T18:41:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.228929 -0.447913 -0.415622 -0.180519 -0.077302 -0.032570 -0.066781 -0.606461 -0.088762 -0.110273 -0.501426 -0.515645 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22.58152 22.61656 22.63489 22.65422 22.70615 31.44596 31.48983 31.52206 31.54236 31.56197 41.47533 41.54174 41.56898 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80160 -18.78195 -18.76001 -14.07069 -14.02776 -14.00865 -14.00652 -13.99956 -10.00637 -9.99819 -9.98215 -9.98008 -9.97103 -9.96707 -9.96427 -9.96174 -9.94061 -9.91979 -9.90997 -9.90744 -0.98314 -0.96602 -0.94723 -0.92603 -0.90533 -0.86490 -0.82500 -0.79653 -0.79235 -0.71663 -0.70666 -0.69168 -0.61608 -0.60193 -0.59235 -0.56421 -0.54832 -0.54361 -0.53025 -0.52211 -0.50341 -0.48743 -0.47336 -0.47058 -0.46016 -0.45331 -0.43724 -0.42753 -0.41548 -0.41306 -0.40271 -0.40054 -0.39484 -0.38292 -0.36942 -0.34887 -0.33909 -0.32879 -0.32495 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13243 0.85928 0.94839 0.92341 1.01515 1.24191 1.14370 0.22220 0.42294 0.34862 1.13235 0.85947 0.94418 0.91616 1.15588 1.14128 1.13937 0.43914 0.38445 0.34817 1.13233 0.85944 0.94382 0.91996 1.10682 1.16977 1.16590 0.31515 0.40101 0.42884 1.15926 0.83090 0.83040 0.72056 1.01898 0.98318 1.07025 0.20053 0.10091 0.30488 1.15983 0.83025 0.88788 0.77960 0.91247 1.10352 0.88499 0.05227 0.27807 0.19555 1.15973 0.83033 0.88371 0.74460 0.97398 1.05791 0.90376 0.10299 0.19901 0.20041 1.15972 0.83040 0.88394 0.72912 1.07300 0.90454 0.96134 0.29191 -0.08133 0.30897 1.15905 0.83135 0.82092 0.73885 1.03536 0.98486 1.13570 0.27890 0.19467 0.43038 1.17424 0.81423 0.73659 0.49504 0.87152 0.88186 0.89954 0.09435 0.07087 0.11966 1.17449 0.81393 0.75138 0.55242 0.87675 0.90146 0.76226 0.10119 0.05873 0.06636 1.17423 0.81443 0.73236 0.59076 0.87829 0.92066 0.87626 0.15830 0.19996 0.14784 1.17423 0.81439 0.73343 0.59454 0.88879 0.90287 0.88509 0.17295 0.18699 0.14431 1.17445 0.81404 0.74222 0.58612 0.80726 0.81122 0.92851 0.09652 0.06543 0.22146 1.17440 0.81400 0.74005 0.59937 0.91406 0.81835 0.83329 0.12291 0.10492 0.05040 1.17452 0.81396 0.75640 0.56565 0.73018 0.82265 0.96226 0.01861 0.03874 0.18829 1.17428 0.81406 0.76544 0.27377 0.83614 0.92049 0.83446 0.04879 0.06647 0.12907 1.17443 0.81416 0.78114 0.44708 0.90367 0.80422 0.85234 0.12292 0.11298 0.18310 1.17420 0.81401 0.75255 0.37667 0.90381 0.86072 0.87910 0.03217 0.13861 0.16041 1.17441 0.81407 0.77811 0.24946 0.87352 0.86142 0.81412 0.15779 -0.05728 0.17502 1.17446 0.81423 0.78180 0.47236 0.82999 0.92955 0.79696 0.20295 0.16773 0.20497 0.51632 0.23143 0.51311 0.24879 0.51330 0.24779 0.51175 0.24873 0.51241 0.25459 0.51348 0.24243 0.51575 0.23119 0.50831 0.17429 0.51194 0.18729 0.48412 0.15115 0.47144 0.16708 0.50788 0.19871 0.51576 0.24038 0.48642 0.16848 0.48679 0.18027 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 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258021 -0.460446 -0.443046 -0.219841 -0.084442 -0.056428 -0.061607 -0.610035 -0.157904 -0.058972 -0.493103 -0.497596 -0.247245 -0.171756 -0.071256 0.137023 -0.196041 -0.092259 0.159355 -0.375002 0.252251 0.238094 0.238913 0.239518 0.232992 0.244092 0.253065 0.317399 0.300770 0.364727 0.361483 0.293409 0.243869 0.345106 0.332934 0.00000 5.04235669e-01 -5.90966550e-01 -1.26966045e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2816 -1.5021 -3.2272 3.7833 -110.6827 -114.4108 -117.7416 9.0031 -5.1666 -4.5074 3.5957 -0.1324 -3.4633 9.0031 -5.1666 -4.5074 -103.3897 -0.3736 -25.5991 -35.4046 -43.9707 -24.4152 -21.3607 1.4948 -46.3502 -29.0161 -5127.2797 -1705.8663 -759.1109 151.5226 -123.1034 -65.1058 -123.5406 -291.6914 -83.7786 -981.1652 -1010.2176 -409.4844 38.9200 -60.6640 -39.0546 0 -964.4534386 5.172E-9 2.461E-5 2.6732973,-0.0984408,-2.5748566,6.6936052,-3.8412453,-3.3511054 C01 [X(C12H15N5O3)] 0.5042357 -0.5909666 -1.2696604 @ -0.000076004 0.000030532 0.000011250 0.000037839 0.000029987 -0.000001048 -0.000002262 -0.000011184 -0.000008933 -0.000014294 -0.000008520 -0.000062508 -0.000023730 0.000010317 0.000014198 -0.000005602 0.000015407 -0.000008277 -0.000003430 -0.000004217 -0.000005396 0.000002638 0.000002622 -0.000006796 -0.000073439 0.000006910 0.000011348 0.000058197 -0.000014166 -0.000052517 0.000017907 0.000009107 0.000046618 -0.000013059 -0.000020138 -0.000033548 -0.000073799 -0.000024362 0.000042405 0.000042829 0.000014708 -0.000051535 0.000098222 -0.000008673 0.000054842 -0.000007966 -0.000011449 0.000016993 0.000007778 -0.000015963 0.000015963 0.000013146 0.000010111 -0.000005521 -0.000024424 0.000016422 0.000019963 0.000017163 0.000014276 0.000008677 0.000003287 -0.000011559 0.000000923 -0.000003176 -0.000003967 0.000009460 -0.000009672 -0.000012606 0.000000027 0.000007990 -0.000021242 -0.000015632 -0.000003085 0.000002037 0.000006822 0.000007295 -0.000008607 0.000021142 0.000007067 -0.000007839 -0.000008951 0.000001075 -0.000002246 -0.000004675 0.000004772 0.000014605 0.000000649 -0.000001374 -0.000015187 -0.000022575 0.000006991 -0.000007388 -0.000004855 0.000004082 0.000012158 0.000003431 0.000006390 0.000002759 -0.000012585 -0.000004664 0.000008776 0.000011038 -0.000004688 0.000008578 0.000009601 262.16009999999983 AuxInfo=1/0/N:11,12,20,17,9,18,13,14,10,19,16,15,8,7,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:35OOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s9s11;s2s10;s3s13;s1s4s14;s4s6;s4s5;s5s16;s7s8s18;s6s7;s9;s10;s11;s11;s12;s12;s13;s14;s15;s2;s3;s17;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000285676 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H15N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16009999999983 0 1 AuxInfo=1/0/N:11,12,20,17,9,18,13,14,10,19,16,15,8,7,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:35OOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s9s11;s2s10;s3s13;s1s4s14;s4s6;s4s5;s5s16;s7s8s18;s6s7;s9;s10;s11;s11;s12;s12;s13;s14;s15;s2;s3;s17;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23221.inp" -scrdir="/scratch/" chk=000285676-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285676 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000070 0.093888 0.029135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.9117567648 230 540 230 73 73 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 35 35 35 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 0 262.16009999999983 AuxInfo=1/0/N:11,12,20,17,9,18,13,14,10,19,16,15,8,7,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:35OOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s9s11;s2s10;s3s13;s1s4s14;s4s6;s4s5;s5s16;s7s8s18;s6s7;s9;s10;s11;s11;s12;s12;s13;s14;s15;s2;s3;s17;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566227 0.000000 2.999884 2.693267 0.000000 2.399727 4.566077 3.737119 0.000000 4.154656 6.552007 6.038023 2.302353 0.000000 4.531337 5.089531 4.270674 2.509731 3.653028 0.000000 6.457320 7.264864 6.718108 4.118546 3.774756 2.461506 0.000000 6.951248 8.514072 8.097342 4.687368 3.087472 4.235728 2.364294 0.000000 2.477654 3.422918 4.590144 3.735040 4.782286 5.519751 7.065303 7.319345 0.000000 1.504847 2.446890 3.116854 3.218284 4.919484 4.904690 6.857621 7.488184 1.511909 0.000000 3.869306 3.746563 5.562447 5.227647 6.183112 6.781625 8.277281 8.538607 1.540122 2.625731 0.000000 3.358991 4.557270 5.710164 4.965280 5.722218 6.973135 8.426332 8.411697 1.532715 2.638230 1.535322 0.000000 2.436801 1.473731 2.472218 3.131502 5.081212 3.980323 6.092979 7.161451 2.574233 1.551504 3.452990 3.963792 0.000000 2.400070 2.497026 1.459480 2.526830 4.788682 3.120893 5.495887 6.781520 3.726032 2.468793 4.866113 5.065231 1.559469 0.000000 1.457103 3.661548 2.415709 1.498404 3.718861 3.244437 5.338245 6.162782 3.474964 2.414066 4.898253 4.643770 2.410894 1.540326 0.000000 3.736698 5.150565 4.393935 1.405887 2.339352 1.368595 2.737741 3.703789 4.738170 4.312211 6.125441 6.082529 3.799848 3.112207 2.632930 0.000000 2.839856 5.575308 4.958287 1.408533 1.345183 3.595857 4.521467 4.338843 3.816173 3.755946 5.313846 4.755826 4.111126 3.810485 2.560173 2.251010 0.000000 4.553984 6.318637 5.743420 2.244526 1.406771 2.482696 2.414040 2.443942 5.253125 5.178487 6.622050 6.444910 4.908095 4.439508 3.720616 1.423859 2.167346 0.000000 5.928822 7.305107 6.797133 3.581872 2.584187 2.867752 1.375445 1.368513 6.473587 6.446194 7.745089 7.701544 5.979510 5.497665 4.999819 2.428278 3.576477 1.425857 0.000000 5.819797 6.249650 5.585254 3.638817 4.099426 1.366500 1.368093 3.602693 6.600495 6.152111 7.802407 8.050391 5.195795 4.458185 4.573407 2.269130 4.448947 2.712207 2.353149 0.000000 2.793345 3.975064 4.987918 3.282104 3.937934 4.994106 6.245593 6.334393 1.096747 2.200191 2.258886 2.250837 2.871999 3.864402 3.480008 4.111745 3.185448 4.416067 5.572567 5.939045 0.000000 2.103120 2.427553 3.175820 4.185520 5.950840 5.818431 7.887974 8.577011 2.166273 1.106009 2.767191 2.767698 2.177367 3.025816 3.130070 5.314530 4.728215 6.239303 7.518070 7.105805 3.109515 0.000000 4.732215 4.412111 6.404800 5.734952 6.404354 7.107487 8.350462 8.497315 2.268595 3.524037 1.093428 2.269774 4.110839 5.568025 5.635959 6.465605 5.730048 6.813936 7.809781 7.988048 2.548865 3.808513 0.000000 4.189756 3.321083 5.372389 5.770789 7.010253 7.177768 8.875599 9.356301 2.266530 2.798278 1.094464 2.266132 3.465990 4.919042 5.195739 6.673679 6.054143 7.342770 8.466282 8.258287 3.150909 2.564098 1.838340 0.000000 3.378899 4.721554 5.628486 5.373074 6.325503 7.481033 9.109587 9.164673 2.259936 2.820776 2.265603 1.094329 4.285246 5.247236 4.793060 6.610850 5.224750 7.077390 8.402311 8.649610 3.142953 2.567680 3.159314 2.563930 0.000000 4.028680 5.547176 6.621633 5.333249 5.644098 7.415281 8.600480 8.285921 2.261693 3.541607 2.267924 1.093212 4.824228 5.861050 5.265520 6.400984 4.842137 6.526631 7.740920 8.394154 2.539270 3.810205 2.574271 3.158214 1.837278 0.000000 3.074899 2.134485 3.397526 3.109137 4.725562 3.641693 5.472763 6.505003 2.624935 2.207988 3.436987 4.130153 1.105882 2.208445 2.919447 3.479232 3.994147 4.440465 5.374518 4.684444 2.551080 3.032968 3.815615 3.649285 4.701006 4.834989 0.000000 3.353212 3.066224 2.120208 2.676164 4.790792 2.290557 4.721530 6.300393 4.496923 3.422699 5.613462 5.934270 2.243012 1.103821 2.213146 2.719807 4.067682 4.125467 4.957762 3.557832 4.430980 4.065438 6.176447 5.708120 6.229692 6.663406 2.456968 0.000000 2.075525 4.428428 2.517051 2.141275 4.163430 3.667906 5.734901 6.566738 4.421602 3.284807 5.835109 5.428476 3.359032 2.200125 1.102009 3.144248 3.039786 4.185121 5.423241 4.957879 4.487120 3.778347 6.636749 6.076140 5.413764 6.033628 3.971269 2.754269 0.000000 4.380409 0.989663 3.227901 4.990326 6.904882 5.055182 7.134784 8.548879 4.076469 3.282150 4.288805 5.284674 2.036556 2.934928 4.266860 5.326393 6.067116 6.499661 7.328758 6.080391 4.467990 3.389752 4.764142 3.873571 5.563197 6.221120 2.276380 3.168408 5.057378 0.000000 3.397954 2.037165 0.997884 4.429488 6.701230 4.927186 7.360013 8.763240 4.527158 3.083962 5.245964 5.582572 2.372751 1.987840 3.131279 5.089394 5.607013 6.426031 7.466357 6.208087 5.068684 2.909251 6.091186 4.878346 5.469680 6.575764 3.355514 2.652397 3.403856 2.591945 0.000000 2.563956 5.738790 5.173170 2.175801 2.167010 4.587715 5.604031 5.253928 3.537030 3.588554 5.006643 4.167723 4.340633 4.195131 2.811413 3.282263 1.086530 3.228309 4.613851 5.516106 3.078668 4.430317 5.508680 5.766760 4.519536 4.179485 4.386544 4.690160 3.200288 6.365894 5.762323 0.000000 6.603534 6.574813 5.914404 4.566491 5.192858 2.091966 2.088994 4.451464 7.378220 6.838647 8.498243 8.869362 5.710971 4.936737 5.307009 3.262814 5.490575 3.806063 3.322145 1.094177 6.781900 7.726237 8.675007 8.859800 9.450734 9.280608 5.218466 3.909361 5.642663 6.272576 6.479116 6.542038 0.000000 6.889356 8.773492 8.388473 4.778227 2.791802 4.840711 3.287825 1.017875 7.187486 7.486090 8.405508 8.133032 7.367651 7.070017 6.272853 4.052554 4.130908 2.649552 2.071960 4.421051 6.182436 8.567336 8.353909 9.293646 8.881718 7.892161 6.746746 6.733990 6.670715 8.899868 9.055339 4.902640 5.348418 0.000000 7.893622 9.248360 8.853832 5.591292 4.102382 4.794845 2.549018 1.017799 8.221558 8.382312 9.393399 9.345726 7.948211 7.549632 7.040706 4.492499 5.336434 3.355639 2.064384 3.908563 7.227072 9.473358 9.298730 10.194948 10.123858 9.221381 7.243534 6.968253 7.430301 9.201630 9.511358 6.267548 4.566578 1.773047 0.000000 C12H15N5O3 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 0 262.16009999999983 AuxInfo=1/0/N:11,12,20,17,9,18,13,14,10,19,16,15,8,7,6,5,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:35OOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s9s11;s2s10;s3s13;s1s4s14;s4s6;s4s5;s5s16;s7s8s18;s6s7;s9;s10;s11;s11;s12;s12;s13;s14;s15;s2;s3;s17;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5778473 0.2210566 0.1875583 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= 11325 NPrTT= 58435 LenC2= 10101 LenP2D= 32849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.67D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -964.183831053478 -964.173848678406 0.009982375072 -964.400065821167 -0.226217142761 -964.401598608459 -0.001532787292 -964.449104565183 -0.047505956724 -964.453003856411 -0.003899291228 -964.453388689695 -0.000384833284 -964.453426817001 -0.000038127306 -964.453431932036 -0.000005115035 -964.453374468625 0.000057463411 -964.453374791857 -0.000000323233 -964.453374790812 0.000000001045 -964.453375008846 -0.000000218034 -964.453375018578 -0.000000009732 -964.453375019123 -0.000000000545 -964.453375019227 -0.000000000103 -964.453375019213 0.000000000014 -964.453375019239 -0.000000000026 -964.453375019 18 9.601605412341e+02 -5.448133128827e+03 1.925607455809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.59D+02 1.31D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.30D+02 2.43D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.53D-01 6.23D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.06D-04 1.88D-03. 81 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.57D-08 3.11D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.76D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.25D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.906 4.583 170.772 19.137 -12.708 123.969 366.055 29.796 329.952 61.372 -37.254 225.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3010.300S 2018-03-28T18:54:37.000+02:00 -18.80162 -18.78194 -18.76002 -14.07066 -14.02775 -14.00864 -14.00651 -13.99956 -10.00636 -9.99818 -9.98212 -9.98009 -9.97101 -9.96707 -9.96426 -9.96176 -9.94060 -9.91979 -9.90996 -9.90744 -0.98314 -0.96602 -0.94722 -0.92604 -0.90532 -0.86489 -0.82499 -0.79653 -0.79234 -0.71664 -0.70665 -0.69168 -0.61607 -0.60193 -0.59235 -0.56421 -0.54831 -0.54361 -0.53025 -0.52210 -0.50341 -0.48743 -0.47337 -0.47058 -0.46015 -0.45331 -0.43723 -0.42753 -0.41548 -0.41305 -0.40271 -0.40054 -0.39484 -0.38291 -0.36942 -0.34887 -0.33910 -0.32879 -0.32496 -0.32362 -0.29618 -0.29136 -0.27553 -0.27080 -0.26469 -0.25859 -0.25179 -0.24269 -0.23696 -0.23035 -0.22444 -0.20303 -0.20168 -0.06498 -0.04240 -0.01740 -0.00473 0.03714 0.05559 0.06243 0.07392 0.07823 0.08264 0.08731 0.09421 0.09820 0.10561 0.10743 0.10923 0.11841 0.12245 0.13335 0.13984 0.14314 0.14592 0.15164 0.16462 0.16593 0.17959 0.18052 0.19037 0.20232 0.21101 0.21530 0.22709 0.22969 0.23903 0.24320 0.25261 0.25984 0.26234 0.26605 0.27055 0.28096 0.28554 0.28776 0.29029 0.29876 0.30544 0.31412 0.31989 0.32683 0.33148 0.33807 0.34191 0.35471 0.35956 0.36957 0.38266 0.38608 0.39081 0.39654 0.40221 0.40510 0.41194 0.41657 0.42127 0.42858 0.44017 0.44969 0.46860 0.47183 0.47355 0.49070 0.50564 0.50723 0.51767 0.52774 0.54207 0.56011 0.57751 0.58657 0.60733 0.60854 0.61487 0.63286 0.63982 0.66031 0.69259 0.69922 0.70832 0.71838 0.72167 0.74433 0.76374 0.79394 0.80685 0.81103 0.82679 0.84021 0.84578 0.84840 0.87426 0.88594 0.89922 0.92030 0.93932 0.95021 0.95644 0.96617 0.98450 0.99033 1.01393 1.01882 1.03234 1.05400 1.07373 1.07664 1.09259 1.10954 1.12265 1.13297 1.16829 1.17652 1.19038 1.22348 1.22762 1.25452 1.28370 1.30027 1.31621 1.32782 1.44134 1.47018 1.48028 1.48679 1.56964 1.68455 1.75420 1.84446 22.33761 22.39405 22.45574 22.48817 22.49865 22.53878 22.57134 22.58152 22.61656 22.63488 22.65421 22.70617 31.44597 31.48986 31.52207 31.54237 31.56199 41.47531 41.54174 41.56898 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 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258219 -0.460420 -0.443055 -0.220153 -0.084555 -0.056543 -0.061610 -0.610058 -0.157868 -0.058832 -0.493045 -0.497601 -0.247255 -0.171876 -0.070710 0.137409 -0.196159 -0.092156 0.159315 -0.374980 0.252218 0.238138 0.238901 0.239469 0.232972 0.244077 0.252983 0.317382 0.300660 0.364736 0.361475 0.293464 0.243862 0.345109 0.332924 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 O O O N N N N N C C C C C C C C C C C C -0.258219 -0.095684 -0.081580 -0.220153 -0.084555 -0.056543 -0.061610 0.067976 0.094350 0.179306 -0.014676 -0.020551 0.005727 0.145506 0.229951 0.137409 0.097304 -0.092156 0.159315 -0.131118 0.00000 2.99486188e-01 -7.25499982e-01 -1.26498421e+00 2.12905619e+02 4.58318090e+00 1.70771521e+02 1.91369606e+01 -1.27076615e+01 1.23968510e+02 -9.1156 -0.0008 -0.0006 -0.0005 5.6661 9.1299 15.4519 22.3762 44.1479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4235 21.9766 44.1229 74.3821 95.1278 116.8544 149.3539 181.9307 203.9655 212.2424 237.3296 256.5830 276.7746 282.6980 306.4764 311.9155 335.0307 358.4455 375.0158 456.5909 512.2831 515.4857 529.7977 549.0333 551.8059 557.4199 580.3760 612.7029 643.1385 662.1225 689.2350 705.6376 754.1211 774.2594 790.3403 796.1296 817.2509 848.2146 853.2093 856.0984 862.6274 869.4310 920.4470 928.0327 929.8692 958.9239 966.5663 1000.0928 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