Gaussian 09 GINC-KIMIK2026 CBGUSER 000174237 EM64L-G09RevD.01 15-Sep-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 206.13659999999993 0 1 AuxInfo=1/0/N:15,13,11,12,9,10,6,7,14,16,8,5,4,3,1,2/E:(3,4)(5,6)(7,8)/CRV:9.3,10.3,15.1,16.1/rA:33O1O1NNNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s6s8;s7s8;s6;s7;s11s12;s1s5s8;s3;s2s4s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29194.inp" -scrdir="/scratch/" chk=000174237.chk nprocshared=4 mem=7GB #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 000174237 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 16 16 14 14 14 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 14 16 6 7 15 8 16 29 14 16 33 9 11 17 10 12 18 9 10 14 19 20 21 22 13 23 24 13 25 26 27 28 30 31 32 1.2244 1.2233 1.4661 1.4376 1.4459 1.4541 1.3922 1.015 1.3717 1.3727 1.0135 1.4975 1.5005 1.1052 1.5819 1.5892 1.0968 1.5863 1.6144 1.5413 1.0952 1.0969 1.097 1.0996 1.5931 1.0953 1.0962 1.6128 1.0973 1.0969 1.0958 1.0979 1.0958 1.0921 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 7 8 8 16 14 14 16 3 3 3 9 9 11 3 3 3 10 10 12 4 4 4 9 9 10 6 6 6 8 8 19 7 7 7 8 8 21 6 6 6 13 13 23 7 7 7 13 13 25 11 11 11 12 12 27 1 1 5 3 3 3 30 30 31 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 7 15 15 16 29 29 16 33 33 9 11 17 11 17 17 10 12 18 12 18 18 9 10 14 10 14 14 8 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 8 8 30 31 32 31 32 32 4 5 5 102.679 120.2768 117.347 113.8165 123.4495 122.7338 111.2716 124.3675 124.3609 111.676 103.0072 113.552 141.0576 91.3323 90.6187 107.1985 102.191 112.4435 118.1017 109.3387 107.4976 110.6036 111.2031 98.783 117.5117 108.8827 108.1522 102.7587 112.6541 111.1518 112.3329 111.4583 106.5978 118.5078 108.5562 106.0987 110.4024 106.8032 105.6371 103.0319 113.3921 111.7397 110.8859 109.7313 108.0022 114.6954 109.9802 109.1024 108.6734 107.4349 106.6248 114.7606 109.8649 108.0015 109.3367 107.8528 106.6934 125.9781 124.7532 109.2687 109.6974 114.5461 110.4069 107.0838 106.3805 108.3624 126.3298 126.81 106.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 16 16 16 29 29 29 8 8 29 29 16 16 33 33 14 14 33 33 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 4 4 9 9 10 10 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 11 17 9 11 17 10 12 18 10 12 18 30 31 32 30 31 32 9 10 14 9 10 14 2 5 2 5 1 8 1 8 2 4 2 4 8 19 20 8 19 20 8 19 20 13 23 24 13 23 24 13 23 24 8 21 22 8 21 22 8 21 22 13 25 26 13 25 26 13 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 5 1 5 1 5 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 28 93.9983 -104.0462 -7.5705 -38.578 123.3774 -140.1469 -61.6475 63.1956 178.1597 72.6315 -162.5253 -47.5613 -170.2949 69.2723 -53.3721 63.6852 -56.7477 -179.3921 114.1711 -113.3614 0.096 -65.9726 66.4949 179.9522 179.8679 -0.0744 0.0105 -179.9319 -179.9834 0.0501 0.0154 -179.9511 -179.9306 0.0114 0.0707 -179.9874 -62.1002 59.0101 178.5728 146.5965 -92.2932 27.2696 53.9619 175.0723 -65.365 53.2611 -66.6612 170.9947 -153.9951 86.0826 -36.2615 -61.1085 178.9692 56.6251 21.4381 148.3646 -98.5059 -93.1365 33.7899 146.9195 143.5901 -89.4834 23.6461 1.033 -121.7981 121.581 118.3102 -4.521 -121.1418 -117.4982 119.6706 3.0498 144.345 23.0152 -96.5418 15.1872 -106.1426 134.3004 -108.1378 130.5325 10.9755 -126.3951 107.5616 -6.8149 2.4802 -123.5632 122.0603 126.1746 0.1313 -114.2452 179.9478 -0.0852 64.5326 -115.5005 -64.2166 115.7503 8.6074 132.2737 -111.7149 130.2417 -106.0919 9.9194 -110.5304 13.1359 129.1473 -38.863 -162.8102 81.5414 84.6691 -39.2782 -154.9265 -160.3269 75.7258 -39.9225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 8026 LenP2D= 27380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.32D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00302 0.00669 0.00853 0.00994 0.01174 0.01203 0.01470 0.01817 0.01873 0.01886 0.02031 0.02236 0.02566 0.03220 0.03548 0.03686 0.03915 0.04048 0.04535 0.04734 0.04830 0.04959 0.05097 0.05591 0.05791 0.06239 0.06469 0.06578 0.06688 0.06810 0.06998 0.07185 0.07332 0.07729 0.08337 0.08367 0.08682 0.09224 0.09429 0.09545 0.10402 0.10887 0.11488 0.12250 0.12960 0.15371 0.15665 0.15999 0.16003 0.16023 0.16093 0.18987 0.19716 0.20785 0.21866 0.22396 0.23377 0.23635 0.24363 0.24418 0.25025 0.25260 0.25760 0.27857 0.28659 0.31767 0.32155 0.33689 0.33766 0.33934 0.33955 0.33995 0.34024 0.34052 0.34069 0.34087 0.34154 0.34196 0.34244 0.34275 0.34467 0.34603 0.35757 0.35839 0.39458 0.44206 0.44971 0.45206 0.45614 0.49250 0.91662 0.93381 RFO step: Lambda=-2.45168127D-06. 1 2 3 0.00217903 0.00000312 0.00000000 0.00000398 0.00000317 0.00000317 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.37224 2.36756 2.85179 2.76643 2.76128 2.79360 2.62000 1.92443 2.63252 2.71346 1.92776 2.88834 2.89533 2.09287 3.02984 3.01759 2.09369 3.06047 3.07266 2.94771 2.08597 2.08707 2.09033 2.08882 3.02375 2.08571 2.09268 3.00560 2.09441 2.09118 2.09306 2.08384 2.08980 2.12043 2.08671 1.73357 2.12784 2.08149 2.00112 2.16060 2.11960 1.97352 2.17958 2.12997 1.88982 1.83032 1.86158 2.44044 1.66948 1.67530 1.86246 1.79850 1.94934 2.04681 1.88712 1.91833 1.94266 1.94837 1.75592 2.04954 1.86758 1.87232 1.76316 2.01645 1.97026 1.91894 1.90509 1.88515 2.06515 1.91680 1.88723 1.88290 1.83548 1.86568 1.74175 2.00649 1.94670 1.92300 1.94197 1.90009 1.97042 1.92244 1.91015 1.92836 1.87202 1.85619 2.01121 1.91976 1.88513 1.88898 1.87634 1.87780 2.21825 2.20165 1.86328 1.88824 2.03822 1.92095 1.86174 1.87533 1.87261 2.25676 2.19621 1.83021 1.73539 -1.80819 -0.04407 -0.59116 2.14845 -2.37062 -1.10713 1.05889 3.11716 1.24768 -2.86949 -0.81121 -3.03210 1.15200 -0.98782 1.07646 -1.02262 3.12075 1.93868 -2.01690 -0.03534 -1.13783 1.18978 -3.11185 -3.12077 0.02392 -0.04258 3.10212 3.11855 -0.02209 -0.00677 3.13577 -3.13825 0.00038 -0.01241 3.12622 -1.14970 0.91973 3.10144 2.61822 -1.59553 0.58618 0.76388 2.83331 -1.26816 0.88388 -1.17227 2.93700 -2.87140 1.35563 -0.81828 -1.01911 -3.07526 1.03402 0.35022 2.52158 -1.73174 -1.65397 0.51739 2.54725 2.44956 -1.66227 0.36760 0.08663 -2.07814 2.17024 2.12592 -0.03885 -2.07365 -1.99330 2.12512 0.09031 2.54364 0.40494 -1.65998 0.26755 -1.87115 2.34712 -1.83682 2.30767 0.24275 -2.17631 1.91891 -0.06761 0.09713 -2.09084 2.20584 2.19902 0.01105 -1.97546 -3.10795 0.03270 1.14456 -1.99796 -1.06923 2.07143 0.30311 2.44376 -1.79463 2.42047 -1.72208 0.32272 -1.75354 0.38711 2.43191 -0.86246 -3.01946 1.24009 1.29905 -0.85795 -2.88158 -2.96798 1.15821 -0.86542 0.00021 0.00034 -0.00014 0.00010 0.00018 0.00023 -0.00001 0.00001 0.00024 0.00002 0.00003 0.00009 0.00011 -0.00024 0.00009 0.00023 0.00000 0.00014 -0.00016 0.00003 0.00004 0.00009 0.00007 0.00003 0.00017 0.00002 0.00002 -0.00004 0.00003 0.00007 0.00019 -0.00006 0.00003 0.00009 0.00004 0.00003 -0.00010 0.00009 0.00008 0.00004 -0.00012 0.00012 -0.00008 -0.00004 -0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00007 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00008 -0.00006 -0.00004 0.00007 -0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00007 0.00000 -0.00001 -0.00008 0.00003 -0.00001 0.00008 0.00000 -0.00005 0.00005 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00007 0.00000 -0.00001 -0.00003 0.00013 -0.00010 0.00004 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00005 0.00004 -0.00009 0.00002 0.00002 0.00006 -0.00006 -0.00007 -0.00002 -0.00001 0.00006 0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00006 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00006 0.00002 0.00009 -0.00004 0.00004 -0.00008 0.00006 -0.00011 0.00009 -0.00008 -0.00002 0.00010 -0.00005 0.00007 -0.00001 -0.00005 -0.00004 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0.00047 0.00079 -0.00014 -0.00062 -0.00030 0.00033 -0.00016 0.00017 -0.00066 0.00013 0.00040 0.00017 0.00096 0.00123 -0.00084 -0.00005 0.00021 0.00094 0.00229 0.00124 0.00259 0.00164 0.00299 0.00049 0.00025 0.00011 0.00113 0.00089 0.00075 0.00116 0.00093 0.00079 0.00032 0.00069 0.00095 0.00102 0.00139 0.00166 0.00075 0.00112 0.00139 0.00017 0.00033 -0.00057 0.00012 0.00046 0.00055 0.00012 0.00002 0.00047 -0.00011 0.00010 0.00047 0.00023 -0.00034 0.00036 0.00062 0.00006 0.00008 -0.00056 0.00024 0.00011 0.00024 0.00017 0.00011 0.00055 0.00008 0.00010 0.00018 0.00011 0.00015 0.00041 -0.00009 0.00010 0.00020 0.00010 0.00042 -0.00011 0.00080 0.00026 0.00022 -0.00059 0.00035 -0.00041 0.00005 0.00036 0.00043 0.00055 -0.00027 -0.00078 -0.00045 0.00013 -0.00020 -0.00035 0.00058 -0.00010 -0.00010 0.00036 0.00019 -0.00019 0.00008 -0.00021 -0.00033 -0.00016 0.00080 -0.00082 -0.00028 0.00056 -0.00009 0.00026 0.00001 0.00020 -0.00007 -0.00025 -0.00022 0.00005 -0.00113 0.00039 -0.00017 0.00105 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0.00215 -0.00366 0.00192 -0.00343 0.00215 -0.00157 -0.00203 -0.00235 -0.00291 -0.00337 -0.00369 -0.00247 -0.00292 -0.00324 0.00351 0.00359 0.00448 0.00477 0.00486 0.00574 0.00417 0.00426 0.00514 2.37241 2.36789 2.85122 2.76655 2.76173 2.79415 2.62012 1.92446 2.63300 2.71335 1.92786 2.88880 2.89556 2.09254 3.03020 3.01821 2.09375 3.06055 3.07210 2.94795 2.08608 2.08730 2.09050 2.08893 3.02429 2.08579 2.09278 3.00578 2.09452 2.09134 2.09348 2.08376 2.08990 2.12063 2.08681 1.73399 2.12773 2.08229 2.00138 2.16082 2.11900 1.97387 2.17917 2.13002 1.89018 1.83075 1.86213 2.44017 1.66870 1.67485 1.86259 1.79830 1.94899 2.04739 1.88703 1.91822 1.94301 1.94856 1.75572 2.04962 1.86737 1.87199 1.76300 2.01725 1.96945 1.91865 1.90565 1.88506 2.06541 1.91681 1.88743 1.88283 1.83523 1.86546 1.74180 2.00537 1.94709 1.92283 1.94302 1.89998 1.97098 1.92308 1.90974 1.92839 1.87127 1.85603 2.01224 1.91965 1.88542 1.88813 1.87626 1.87745 2.21800 2.20210 1.86307 1.88854 2.03803 1.92061 1.86193 1.87554 1.87249 2.25683 2.19642 1.82993 1.73478 -1.80812 -0.04416 -0.59325 2.14704 -2.37219 -1.10629 1.06036 3.11823 1.24940 -2.86714 -0.80926 -3.03137 1.15239 -0.98685 1.07572 -1.02370 3.12025 1.93751 -2.01746 -0.03631 -1.13714 1.19108 -3.11096 -3.11864 0.02336 -0.04221 3.09979 3.12143 -0.02486 -0.00334 3.13355 -3.13868 0.00252 -0.01337 3.12783 -1.15008 0.91930 3.10086 2.61639 -1.59742 0.58414 0.76388 2.83325 -1.26838 0.88394 -1.17154 2.93846 -2.86992 1.35779 -0.81540 -1.01956 -3.07504 1.03495 0.34993 2.52141 -1.73204 -1.65444 0.51704 2.54678 2.44887 -1.66283 0.36690 0.08382 -2.08187 2.16658 2.12344 -0.04225 -2.07699 -1.99554 2.12195 0.08721 2.54505 0.40564 -1.65934 0.26825 -1.87116 2.34704 -1.83558 2.30820 0.24322 -2.17780 1.91726 -0.06886 0.09643 -2.09169 2.20538 2.19784 0.00972 -1.97640 -3.11138 0.03486 1.14090 -1.99604 -1.07266 2.07358 0.30154 2.44173 -1.79697 2.41755 -1.72545 0.31904 -1.75601 0.38418 2.42866 -0.85896 -3.01587 1.24457 1.30382 -0.85309 -2.87584 -2.96380 1.16247 -0.86028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000069 0.009499 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.459866e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 14 16 6 7 15 8 16 29 14 16 33 9 11 17 10 12 18 9 10 14 19 20 21 22 13 23 24 13 25 26 27 28 30 31 32 1.2553 1.2529 1.5091 1.4639 1.4612 1.4783 1.3864 1.0184 1.3931 1.4359 1.0201 1.5284 1.5321 1.1075 1.6033 1.5968 1.1079 1.6195 1.626 1.5599 1.1038 1.1044 1.1062 1.1054 1.6001 1.1037 1.1074 1.5905 1.1083 1.1066 1.1076 1.1027 1.1059 1.1221 1.1042 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 7 8 8 16 14 14 16 3 3 3 9 9 11 3 3 3 10 10 12 4 4 4 9 9 10 6 6 6 8 8 19 7 7 7 8 8 21 6 6 6 13 13 23 7 7 7 13 13 25 11 11 11 12 12 27 1 1 5 3 3 3 30 30 31 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 7 15 15 16 29 29 16 33 33 9 11 17 11 17 17 10 12 18 12 18 18 9 10 14 10 14 14 8 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 8 8 30 31 32 31 32 32 4 5 5 99.326 121.9161 119.2608 114.6555 123.7931 121.444 113.0743 124.8806 122.0383 108.2788 104.8696 106.6605 139.827 95.6539 95.9879 106.7109 103.0465 111.6889 117.2737 108.1242 109.912 111.306 111.6334 100.6066 117.4301 107.0043 107.2763 101.0216 115.5341 112.8876 109.9469 109.1538 108.011 118.3244 109.8247 108.1302 107.8821 105.165 106.8954 99.7952 114.9636 111.5378 110.1801 111.2666 108.8673 112.8969 110.1479 109.4434 110.487 107.2586 106.3518 115.2337 109.9944 108.01 108.2303 107.5063 107.5902 127.0963 126.1455 106.7582 108.188 116.7812 110.0626 106.67 107.4484 107.2926 129.3027 125.8335 104.8635 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 16 16 16 29 29 29 8 8 29 29 16 16 33 33 14 14 33 33 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 4 4 9 9 10 10 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 11 17 9 11 17 10 12 18 10 12 18 30 31 32 30 31 32 9 10 14 9 10 14 2 5 2 5 1 8 1 8 2 4 2 4 8 19 20 8 19 20 8 19 20 13 23 24 13 23 24 13 23 24 8 21 22 8 21 22 8 21 22 13 25 26 13 25 26 13 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 5 1 5 1 5 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 99.4305 -103.6014 -2.5249 -33.8709 123.0972 -135.8263 -63.4338 60.6699 178.6003 71.4868 -164.4094 -46.4791 -173.7268 66.0047 -56.5978 61.6767 -58.5919 178.8056 111.0784 -115.5596 -2.0248 -65.1927 68.1693 -178.2959 -178.8072 1.3708 -2.4394 177.7386 178.6798 -1.2659 -0.3878 179.6665 -179.8086 0.0216 -0.7109 179.1192 -65.8731 52.6964 177.6995 150.0131 -91.4173 33.5858 43.767 162.3366 -72.6603 50.6424 -67.1664 168.2777 -164.5193 77.672 -46.884 -58.3904 -176.1992 59.2448 20.0662 144.476 -99.2212 -94.7657 29.6441 145.947 140.3494 -95.2408 21.062 4.9633 -119.0686 124.3455 121.8063 -2.2257 -118.8116 -114.2076 121.7604 5.1745 145.7396 23.2015 -95.1099 15.3294 -107.2087 134.4799 -105.2422 132.2197 13.9083 -124.6934 109.9453 -3.8735 5.5651 -119.7962 126.385 125.9943 0.633 -113.1858 -178.0726 1.8738 65.5787 -114.4748 -61.2623 118.6842 17.3672 140.0169 -102.8246 138.6825 -98.6677 18.4908 -100.4702 22.1795 139.338 -49.4155 -173.0024 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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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 206.13659999999993 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3.375736 2.569277 3.628793 2.960580 4.475554 0.000000 2.858769 4.730302 3.451592 3.096267 3.306215 2.206570 4.045686 2.239730 1.104429 3.569191 3.182035 4.480267 4.401128 2.497298 3.948608 3.653990 2.419579 5.068744 1.786659 0.000000 2.682755 4.963077 3.343777 3.207312 3.431706 3.322491 2.235438 2.229785 3.468675 1.106155 4.417601 2.806291 4.140794 2.467879 4.183693 3.838808 2.537459 2.790814 4.270341 4.031901 0.000000 3.958435 4.400429 3.024887 2.480618 3.758240 3.583082 2.212559 2.192252 3.479359 1.105354 4.923544 3.572910 4.780742 3.203869 3.229377 3.461801 3.314207 2.323958 3.846266 4.345513 1.776535 0.000000 5.401405 7.997857 2.772221 5.787337 6.655002 2.234507 3.818228 4.642851 3.402151 4.784930 1.103708 3.528695 2.235386 5.465481 3.632978 6.866158 2.980037 4.596920 3.700555 3.733535 5.361632 5.620234 0.000000 4.167716 7.628840 3.397165 5.613843 5.859087 2.195351 3.950692 4.269848 3.208687 4.536475 1.107399 3.294833 2.252120 4.580679 4.572158 6.430754 2.309480 4.948538 3.941029 3.135664 4.786620 5.567298 1.798609 0.000000 3.411008 7.046024 3.144867 5.028528 5.198393 2.887215 2.235498 3.640015 3.925626 2.740830 3.073215 1.108315 2.234270 3.868702 4.531475 5.820785 2.000997 2.976441 4.869274 4.352571 2.416861 3.697013 4.082822 3.334272 0.000000 5.086492 8.099482 3.173653 5.918087 6.577113 3.633307 2.225061 4.691299 4.907552 3.441304 3.604155 1.106606 2.190575 5.321491 4.419947 6.928178 3.185638 2.344427 5.621419 5.581136 3.405336 4.081425 4.304327 4.215480 1.772999 0.000000 5.142729 8.853453 3.643094 6.663719 7.048704 3.284261 3.589906 5.243147 4.734890 4.699475 2.235861 2.204240 1.107602 5.663463 5.033668 7.610493 3.045783 4.246827 5.500865 5.042263 4.745916 5.649877 2.837094 2.413654 2.482175 2.542355 0.000000 5.802206 8.655760 2.656247 6.305904 7.249394 2.988253 2.955432 5.074793 4.499960 4.422346 2.206217 2.191083 1.102722 5.955077 3.806015 7.476274 3.224152 3.351173 4.974014 5.124258 4.827885 5.158013 2.345854 3.048755 3.103346 2.417966 1.783535 0.000000 4.531176 2.713423 3.829468 1.018367 3.211948 4.015570 4.025432 2.212946 2.975724 3.006824 5.531208 5.434070 6.104561 3.331433 3.281593 2.105323 4.237533 4.391801 2.663798 3.677187 3.832200 2.657701 5.962144 6.084450 5.584153 6.220578 7.070857 6.459896 0.000000 6.277970 6.636337 2.089698 4.416761 6.361868 3.493149 2.796753 4.095490 3.946089 3.615863 4.299569 4.053341 4.299624 5.619030 1.105872 5.799912 4.149638 2.579618 3.663822 5.028926 4.639632 3.517822 4.274322 5.355187 4.937114 4.432130 5.392814 3.943845 3.945819 0.000000 5.223746 4.930777 2.207203 2.768131 4.847499 3.040368 2.914808 2.779433 2.769346 2.910517 4.317709 4.368945 4.752349 4.333601 1.122085 4.138187 3.658537 3.133465 2.313675 3.828345 4.014663 2.774942 4.488391 5.177170 4.937400 5.054086 5.837603 4.787968 2.233689 1.787162 0.000000 5.976315 6.390822 2.112222 4.216486 6.053537 2.865661 3.447695 3.860656 3.061391 4.057383 3.604951 4.479506 4.251192 5.323415 1.104237 5.541725 3.850172 3.768382 2.490219 3.995741 5.107576 4.257779 3.345050 4.550613 5.235731 5.166232 5.319935 4.047272 3.813909 1.781742 1.793052 0.000000 2.738559 2.714754 6.171845 3.209741 1.020124 5.421820 5.860564 3.364152 4.338435 4.389348 6.640477 6.470602 7.239353 2.146316 6.533208 2.157910 4.907303 6.603183 4.869710 4.034673 4.164396 4.657008 7.478239 6.526352 5.868023 7.344073 7.746480 8.101015 4.144041 7.379326 5.863503 7.050028 0.000000 1.0665013 0.3736417 0.3340872 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= 191 191 191 192 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 8005 LenP2D= 27270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.38D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -742.656749299441 -742.763218701700 -0.106469402259 -742.890166660416 -0.126947958716 -742.151262121391 0.738904539025 -742.986657934435 -0.835395813044 -743.040882079781 -0.054224145346 -743.047682885383 -0.006800805602 -743.048024377003 -0.000341491620 -743.048046852322 -0.000022475319 -743.048055829116 -0.000008976794 -743.048392322152 -0.000336493036 -743.048393404621 -0.000001082469 -743.048393279197 0.000000125425 -743.048393514720 -0.000000235524 -743.048393520671 -0.000000005951 -743.048393522277 -0.000000001605 -743.048393522371 -0.000000000094 -743.048393522374 -0.000000000003 -743.048393522394 -0.000000000020 -743.048393522 19 7.404895898601e+02 -4.163205889199e+03 1.464581078130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61640387e-01 -4.71419659e-01 1.62908595e-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 8 8 7 7 7 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 -0.020696196 0.044021344 -0.000437084 0.046708316 -0.019313384 0.000082122 -0.002725104 -0.016824019 0.003982552 0.003917467 -0.004539108 0.002072899 -0.001444703 0.022677923 -0.000482955 -0.006684577 0.026036619 0.005183635 -0.008890607 0.016322520 0.000703974 0.003031809 -0.005783551 0.004513638 -0.000303041 -0.011302325 -0.018121093 -0.003534888 -0.000179780 0.003845927 -0.017372989 0.005089115 -0.019678275 -0.001986067 0.006821500 -0.010195301 0.009544145 -0.014688179 0.006709178 -0.009592188 -0.009779143 0.000153091 -0.007609590 -0.002739779 -0.005823221 -0.018683202 -0.032406452 0.000511850 0.000814328 -0.002043340 0.024799212 0.001155622 -0.006232349 0.004431321 0.008405603 -0.007220904 -0.000001733 0.004097116 0.004560396 -0.001299099 0.003626883 0.006681763 0.000140637 0.005334243 -0.003238424 -0.000713403 -0.006169071 -0.002902391 -0.002594374 0.000606619 0.006815955 -0.005762665 0.003923944 0.005767517 0.001619216 -0.004295437 0.000100375 0.004015429 -0.000570449 0.007523488 0.001211414 -0.002002518 -0.003257229 0.001162280 0.003431745 -0.002100074 -0.000469278 -0.003437645 -0.002245127 0.005340976 0.017319947 -0.006104173 0.001134031 -0.000003170 -0.001667705 -0.005989450 0.004083654 0.002148918 -0.000045453 0.046708316 0.011021874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.069275652978 -743.069360010513 -0.000084357536 -743.069359465206 0.000000545307 -743.069360806322 -0.000001341116 -743.069695292242 -0.000334485920 -743.069695935777 -0.000000643535 -743.069695858778 0.000000076999 -743.069696390104 -0.000000531326 -743.069696431103 -0.000000040999 -743.069696432185 -0.000000001082 -743.069696432594 -0.000000000409 -743.069696432661 -0.000000000067 -743.069696432670 -0.000000000009 -743.069696433 13 7.394944983763e+02 -4.136367509028e+03 1.451805657915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766526 -18.754017 -14.057643 -14.041858 -13.986121 -10.047688 -10.028980 -9.986211 -9.940602 -9.924594 -9.923873 -9.920978 -9.916773 -9.898280 -9.894610 -9.893392 -0.994204 -0.968733 -0.905736 -0.864518 -0.836307 -0.729634 -0.713238 -0.699497 -0.643966 -0.624488 -0.614594 -0.600371 -0.562785 -0.546123 -0.532856 -0.489863 -0.477641 -0.465305 -0.439374 -0.438284 -0.428847 -0.424814 -0.401316 -0.393423 -0.382189 -0.376218 -0.373483 -0.363294 -0.362157 -0.350023 -0.344228 -0.338829 -0.328036 -0.319438 -0.307421 -0.298469 -0.280672 -0.269822 -0.256709 -0.256243 -0.245189 -0.231877 -0.222720 -0.161734 -0.065929 0.002957 0.030658 0.048071 0.056747 0.058341 0.079547 0.085239 0.093905 0.098485 0.105901 0.108323 0.116797 0.118623 0.127437 0.134585 0.141414 0.145038 0.153328 0.157656 0.161018 0.169550 0.171767 0.183309 0.185191 0.197707 0.206197 0.210266 0.217710 0.225121 0.232621 0.243419 0.250354 0.253869 0.258333 0.267525 0.273908 0.286540 0.287335 0.308656 0.315538 0.321105 0.330704 0.338622 0.349820 0.352523 0.355035 0.361157 0.370742 0.375955 0.379740 0.381830 0.415117 0.431135 0.435810 0.457032 0.460472 0.467569 0.473449 0.478865 0.486990 0.501562 0.505568 0.521304 0.530351 0.544583 0.560474 0.577346 0.581835 0.618922 0.625833 0.650767 0.679833 0.699986 0.717409 0.737438 0.767984 0.775934 0.790168 0.799523 0.800302 0.815606 0.822399 0.868754 0.882409 0.888605 0.906125 0.934427 0.944932 0.955582 0.957167 0.990874 0.999860 1.017497 1.032652 1.071980 1.084067 1.105781 1.122927 1.129085 1.140903 1.145325 1.150473 1.167459 1.190918 1.209292 1.234486 1.248045 1.287621 1.358264 1.373528 1.444549 1.483550 1.509415 1.568639 1.630991 1.648101 1.734826 22.362918 22.435517 22.504605 22.577313 22.591969 22.600967 22.636491 22.645600 22.663883 22.674193 22.703501 31.450636 31.523734 31.571440 41.525770 41.549860 29.117107 29.117729 22.043319 22.044189 22.047469 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85915 0.97592 0.85401 1.25830 1.08896 1.02781 0.41125 0.24137 0.37046 1.13253 0.85918 0.97690 0.84182 1.06902 1.24776 1.06330 0.25283 0.39934 0.38889 1.15935 0.83087 0.82675 0.73517 1.22905 0.88817 0.91090 0.40973 -0.00695 0.09352 1.15910 0.83113 0.81306 0.76259 0.94236 0.98086 1.20372 0.09126 0.18984 0.48435 1.15917 0.83107 0.83086 0.71498 0.98797 0.98153 1.15269 0.10685 0.15835 0.47451 1.17431 0.81397 0.72417 0.56347 0.87507 0.83948 0.88789 -0.01863 -0.03469 0.08678 1.17448 0.81400 0.73285 0.56929 0.83774 0.86706 0.84065 0.07018 0.15030 0.07396 1.17451 0.81382 0.73208 0.55632 0.83384 0.80260 0.86855 -0.03606 -0.08478 0.06630 1.17432 0.81404 0.72014 0.71303 0.86132 0.94321 0.83942 0.10205 0.32515 0.12975 1.17438 0.81407 0.72135 0.68551 0.86127 0.93717 0.82432 0.11093 0.27022 0.14352 1.17435 0.81414 0.72488 0.63720 0.85414 0.91104 0.87183 0.13922 0.23825 0.14013 1.17437 0.81415 0.72291 0.65002 0.87814 0.86891 0.87963 0.14551 0.17977 0.19647 1.17439 0.81419 0.72582 0.63167 0.87624 0.92663 0.81235 0.16452 0.17107 0.07548 1.17456 0.81398 0.79191 0.24520 0.84897 0.90632 0.72340 0.08348 0.10601 0.17049 1.17428 0.81432 0.73326 0.69748 0.91441 0.81595 0.94969 0.20258 0.10808 0.25355 1.17448 0.81438 0.79164 0.12933 0.88080 0.83570 0.78051 0.09001 0.19158 0.15886 0.52043 0.22152 0.52165 0.25110 0.51514 0.24450 0.51226 0.23114 0.51126 0.23398 0.51242 0.25422 0.51588 0.26735 0.51439 0.27287 0.51358 0.25305 0.51598 0.26449 0.51451 0.28861 0.51362 0.26421 0.48781 0.19120 0.51172 0.25196 0.51605 0.31717 0.51260 0.24954 0.48205 0.17030 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 O O N N N 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 -0.219760 -0.231587 -0.076545 -0.458285 -0.397986 0.088181 -0.130502 0.272819 -0.622438 -0.542729 -0.505184 -0.509868 -0.372334 0.135671 -0.663604 0.152687 0.258053 0.227250 0.240369 0.256601 0.254762 0.233361 0.216773 0.212732 0.233366 0.219538 0.196879 0.222175 0.320994 0.236322 0.166781 0.237858 0.347650 0.00000 -9.88238086e-01 -5.80928204e-01 1.46180071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5119 -1.4766 0.3716 2.9373 -112.3785 -97.7743 -92.6993 7.5284 -1.3683 -0.4098 -11.4278 3.1764 8.2515 7.5284 -1.3683 -0.4098 -51.2340 -27.4495 1.8053 6.7733 59.8910 2.4773 6.1382 0.9328 -0.4443 -0.2800 -3597.5201 -945.3254 -552.4211 260.9772 -8.5476 25.3560 -1.4572 -4.8107 -2.7470 -652.5373 -604.3346 -236.7968 -4.0792 1.8579 16.3322 0 -743.0696964 5.65E-9 1.358E-4 -8.4963104,2.3615561,6.1347543,5.5972117,-1.0173193,-0.30468 C01 [X(C11H17N3O2)] -0.9882381 -0.5809282 0.1461801 @ -0.000028033 0.000213614 -0.000217646 0.000305407 -0.000147358 -0.000095236 0.000127043 0.000216844 -0.000091937 0.000103093 0.000060857 0.000072028 0.000092239 -0.000200355 -0.000294094 -0.000127070 -0.000151269 0.000311742 -0.000011980 0.000036380 0.000085935 -0.000231138 -0.000137026 0.000054234 0.000039564 -0.000015744 -0.000068529 0.000090722 0.000007133 -0.000188212 0.000006879 0.000375129 -0.000090089 -0.000106045 0.000108526 -0.000032720 0.000064730 -0.000292987 0.000063751 -0.000232309 0.000012477 0.000616851 -0.000135101 -0.000198972 -0.000056256 -0.000145671 0.000034634 0.000302668 0.000022675 -0.000154846 -0.000202404 0.000022104 -0.000056774 -0.000035896 0.000105584 -0.000034476 0.000024324 -0.000058880 0.000077972 -0.000093030 0.000031736 0.000053094 0.000037594 0.000049193 -0.000016951 -0.000005665 0.000045587 -0.000085006 0.000020736 0.000023285 -0.000029621 -0.000112470 -0.000068853 0.000067735 0.000066415 -0.000095298 -0.000020892 0.000017268 -0.000084671 0.000171540 0.000053478 0.000004193 0.000077919 0.000010740 0.000077121 -0.000023301 -0.000084951 0.000000149 -0.000021724 0.000013739 0.000097117 0.000011143 -0.000030418 0.000008873 0.000023957 -0.000069411 0.000007756 0.000038347 0.000017460 206.13659999999993 AuxInfo=1/0/N:15,13,11,12,9,10,6,7,14,16,8,5,4,3,1,2/E:(3,4)(5,6)(7,8)/CRV:9.3,10.3,15.1,16.1/rA:33O1O1NNNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s6s8;s7s8;s6;s7;s11s12;s1s5s8;s3;s2s4s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000174237 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,13,11,12,9,10,6,7,14,16,8,5,4,3,1,2/E:(3,4)(5,6)(7,8)/CRV:9.3,10.3,15.1,16.1/rA:33O1O1NNNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s6s8;s7s8;s6;s7;s11s12;s1s5s8;s3;s2s4s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29728.inp" -scrdir="/scratch/" chk=000174237-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 000174237 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 16 16 14 14 14 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 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 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 (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| 0.000621 0.000139 0.052987 0.015550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.659904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.9976228806 194 452 194 60 60 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 33 33 33 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 0 206.13659999999993 AuxInfo=1/0/N:15,13,11,12,9,10,6,7,14,16,8,5,4,3,1,2/E:(3,4)(5,6)(7,8)/CRV:9.3,10.3,15.1,16.1/rA:33O1O1NNNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s6s8;s7s8;s6;s7;s11s12;s1s5s8;s3;s2s4s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715660 0.000000 4.526360 6.189825 0.000000 3.563780 2.385877 3.805191 0.000000 2.371937 2.395378 5.202090 2.237273 0.000000 3.524771 5.926735 1.509103 3.682404 4.540163 0.000000 4.111046 6.120509 1.463930 3.831846 4.947574 2.266385 0.000000 2.513764 3.629202 2.839126 1.478308 2.372110 2.430123 2.772777 0.000000 3.134112 4.614706 2.461790 2.558930 3.437963 1.528442 3.135922 1.619533 0.000000 3.109808 4.673906 2.462428 2.569347 3.486150 2.690172 1.603324 1.625982 2.773603 0.000000 4.401168 7.400400 2.410718 5.204389 5.848900 1.532146 3.140597 3.908760 2.874428 3.979673 0.000000 4.170902 7.274409 2.397582 5.064958 5.682368 2.578494 1.596838 3.748492 3.846101 2.732575 2.694415 0.000000 4.814020 8.062089 2.549503 5.788596 6.447781 2.396235 2.656291 4.433796 3.910143 3.883711 1.600098 1.590497 0.000000 1.255335 3.556807 4.145981 2.338258 1.393072 3.355517 3.847554 1.559860 2.556094 2.565822 4.577578 4.382368 5.102127 0.000000 5.434233 5.925077 1.461204 3.642793 5.517269 2.596938 2.523754 3.233573 2.877249 3.115318 3.590489 3.782818 3.928400 4.756788 0.000000 3.571105 1.252861 5.093256 1.386445 1.435901 4.745949 4.992531 2.411980 3.496939 3.545503 6.209465 6.068239 6.841165 2.360171 5.022200 0.000000 2.678849 5.819902 2.112414 3.689567 4.103695 1.107501 2.099905 2.236680 1.973888 2.248386 1.981931 2.082947 2.358997 2.769835 3.362629 4.578026 0.000000 5.060506 6.592568 2.137624 4.379388 5.687636 3.290648 1.107935 3.587978 4.092438 2.214351 4.061879 2.232152 3.347712 4.720044 2.751931 5.567386 3.206744 0.000000 4.137968 4.559977 2.730174 2.600747 3.951264 2.238107 3.686177 2.249697 1.103850 3.403135 3.478233 4.620339 4.587521 3.375736 2.569277 3.628793 2.960580 4.475554 0.000000 2.858769 4.730302 3.451592 3.096267 3.306215 2.206569 4.045685 2.239730 1.104428 3.569191 3.182035 4.480266 4.401127 2.497298 3.948608 3.653990 2.419579 5.068744 1.786659 0.000000 2.682756 4.963077 3.343777 3.207311 3.431706 3.322491 2.235438 2.229785 3.468675 1.106155 4.417601 2.806290 4.140794 2.467879 4.183692 3.838808 2.537459 2.790814 4.270341 4.031901 0.000000 3.958435 4.400429 3.024887 2.480618 3.758240 3.583081 2.212559 2.192251 3.479359 1.105354 4.923544 3.572910 4.780741 3.203869 3.229377 3.461802 3.314207 2.323958 3.846267 4.345513 1.776535 0.000000 5.401404 7.997857 2.772221 5.787336 6.655002 2.234507 3.818227 4.642851 3.402151 4.784929 1.103708 3.528695 2.235386 5.465480 3.632978 6.866157 2.980036 4.596920 3.700555 3.733534 5.361631 5.620233 0.000000 4.167716 7.628841 3.397165 5.613843 5.859087 2.195351 3.950691 4.269848 3.208688 4.536475 1.107398 3.294833 2.252119 4.580679 4.572157 6.430754 2.309480 4.948538 3.941030 3.135664 4.786620 5.567297 1.798609 0.000000 3.411008 7.046024 3.144868 5.028528 5.198393 2.887216 2.235498 3.640016 3.925627 2.740830 3.073216 1.108316 2.234271 3.868702 4.531475 5.820785 2.000997 2.976441 4.869275 4.352571 2.416861 3.697013 4.082823 3.334272 0.000000 5.086492 8.099482 3.173652 5.918087 6.577113 3.633307 2.225061 4.691299 4.907552 3.441304 3.604155 1.106606 2.190576 5.321491 4.419947 6.928178 3.185637 2.344426 5.621419 5.581136 3.405336 4.081425 4.304327 4.215480 1.773000 0.000000 5.142729 8.853453 3.643093 6.663719 7.048705 3.284262 3.589905 5.243148 4.734891 4.699475 2.235861 2.204240 1.107602 5.663463 5.033668 7.610493 3.045783 4.246826 5.500866 5.042263 4.745916 5.649876 2.837094 2.413654 2.482175 2.542355 0.000000 5.802206 8.655760 2.656246 6.305904 7.249395 2.988253 2.955431 5.074793 4.499960 4.422346 2.206217 2.191083 1.102723 5.955077 3.806015 7.476275 3.224151 3.351173 4.974014 5.124257 4.827885 5.158013 2.345854 3.048755 3.103346 2.417967 1.783535 0.000000 4.531177 2.713423 3.829469 1.018367 3.211949 4.015570 4.025433 2.212946 2.975724 3.006825 5.531209 5.434070 6.104561 3.331433 3.281593 2.105323 4.237533 4.391802 2.663798 3.677188 3.832200 2.657702 5.962144 6.084451 5.584154 6.220578 7.070857 6.459896 0.000000 6.277970 6.636337 2.089698 4.416760 6.361868 3.493149 2.796753 4.095489 3.946089 3.615862 4.299569 4.053341 4.299624 5.619029 1.105872 5.799911 4.149637 2.579618 3.663822 5.028925 4.639631 3.517821 4.274322 5.355187 4.937114 4.432130 5.392814 3.943844 3.945819 0.000000 5.223746 4.930778 2.207203 2.768132 4.847499 3.040367 2.914809 2.779433 2.769347 2.910517 4.317709 4.368946 4.752349 4.333602 1.122085 4.138188 3.658537 3.133466 2.313675 3.828345 4.014663 2.774943 4.488390 5.177170 4.937401 5.054086 5.837603 4.787967 2.233689 1.787161 0.000000 5.976315 6.390823 2.112222 4.216486 6.053537 2.865661 3.447695 3.860657 3.061392 4.057383 3.604951 4.479507 4.251192 5.323415 1.104237 5.541725 3.850172 3.768382 2.490219 3.995741 5.107576 4.257779 3.345050 4.550613 5.235732 5.166231 5.319935 4.047271 3.813910 1.781742 1.793052 0.000000 2.738559 2.714754 6.171846 3.209741 1.020124 5.421820 5.860564 3.364152 4.338435 4.389349 6.640477 6.470601 7.239353 2.146316 6.533209 2.157910 4.907303 6.603183 4.869710 4.034673 4.164397 4.657009 7.478238 6.526352 5.868022 7.344073 7.746480 8.101015 4.144041 7.379326 5.863504 7.050028 0.000000 C11H17N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,13,11,12,9,10,6,7,14,16,8,5,4,3,1,2/E:(3,4)(5,6)(7,8)/CRV:9.3,10.3,15.1,16.1/rA:33O1O1NNNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s6s8;s7s8;s6;s7;s11s12;s1s5s8;s3;s2s4s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0665012 0.3736417 0.3340872 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= 8515 NPrTT= 43165 LenC2= 8005 LenP2D= 27270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.38D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -742.686666328789 -742.774741428724 -0.088075099935 -742.884460388955 -0.109718960231 -742.189971852187 0.694488536768 -743.021853620444 -0.831881768257 -743.067297637406 -0.045444016962 -743.069340654980 -0.002043017574 -743.069455659377 -0.000115004398 -743.069500818196 -0.000045158818 -743.069503442190 -0.000002623994 -743.069693391896 -0.000189949706 -743.069693997107 -0.000000605212 -743.069693813168 0.000000183940 -743.069694409992 -0.000000596825 -743.069694444485 -0.000000034493 -743.069694445610 -0.000000001125 -743.069694445771 -0.000000000161 -743.069694445803 -0.000000000033 -743.069694445775 0.000000000028 -743.069694446 19 7.394945164871e+02 -4.136367497975e+03 1.451805664162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615116. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.23D+02 6.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.04D+02 2.76D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 3.49D-01 6.44D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.31D-04 1.56D-03. 60 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 3.28D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.19D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 7.64D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.711 -9.899 131.221 0.903 0.734 110.724 289.134 -31.111 248.244 2.918 1.557 184.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377.300S 2017-09-15T21:53:23.000+02:00 -18.76653 -18.75402 -14.05764 -14.04185 -13.98613 -10.04769 -10.02898 -9.98621 -9.94060 -9.92460 -9.92387 -9.92098 -9.91677 -9.89828 -9.89461 -9.89339 -0.99420 -0.96873 -0.90574 -0.86452 -0.83631 -0.72963 -0.71324 -0.69950 -0.64397 -0.62449 -0.61459 -0.60037 -0.56278 -0.54612 -0.53286 -0.48986 -0.47764 -0.46530 -0.43937 -0.43828 -0.42885 -0.42482 -0.40131 -0.39342 -0.38219 -0.37622 -0.37348 -0.36329 -0.36216 -0.35002 -0.34423 -0.33883 -0.32804 -0.31944 -0.30742 -0.29847 -0.28067 -0.26982 -0.25671 -0.25624 -0.24519 -0.23188 -0.22272 -0.16174 -0.06593 0.00296 0.03066 0.04807 0.05675 0.05835 0.07955 0.08524 0.09391 0.09848 0.10590 0.10832 0.11680 0.11862 0.12744 0.13458 0.14142 0.14504 0.15333 0.15766 0.16102 0.16955 0.17177 0.18331 0.18520 0.19771 0.20621 0.21027 0.21770 0.22512 0.23262 0.24342 0.25035 0.25387 0.25833 0.26753 0.27391 0.28654 0.28733 0.30865 0.31554 0.32110 0.33071 0.33862 0.34982 0.35252 0.35504 0.36116 0.37074 0.37596 0.37974 0.38183 0.41512 0.43114 0.43581 0.45703 0.46047 0.46757 0.47345 0.47887 0.48699 0.50156 0.50557 0.52130 0.53035 0.54458 0.56047 0.57735 0.58184 0.61892 0.62584 0.65077 0.67983 0.69999 0.71741 0.73744 0.76798 0.77594 0.79017 0.79952 0.80031 0.81561 0.82240 0.86875 0.88241 0.88861 0.90613 0.93443 0.94493 0.95559 0.95717 0.99087 0.99986 1.01750 1.03266 1.07198 1.08407 1.10578 1.12293 1.12909 1.14090 1.14532 1.15047 1.16746 1.19092 1.20929 1.23448 1.24804 1.28762 1.35826 1.37352 1.44455 1.48356 1.50940 1.56864 1.63099 1.64809 1.73483 22.36292 22.43552 22.50461 22.57731 22.59197 22.60097 22.63649 22.64560 22.66388 22.67420 22.70350 31.45064 31.52374 31.57143 41.52577 41.54986 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 O O N N N 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 -0.219768 -0.231575 -0.076637 -0.458310 -0.397987 0.088242 -0.130489 0.272924 -0.622456 -0.542754 -0.505193 -0.509845 -0.372354 0.135664 -0.663539 0.152655 0.258048 0.227254 0.240354 0.256600 0.254759 0.233367 0.216768 0.212729 0.233361 0.219536 0.196882 0.222174 0.320996 0.236318 0.166776 0.237851 0.347649 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 O O N N N C C C C C C C C C C C -0.219768 -0.231575 -0.076637 -0.137314 -0.050338 0.346290 0.096765 0.272924 -0.125502 -0.054629 -0.075696 -0.056948 0.046701 0.135664 -0.022593 0.152655 0.00000 9.75580041e-01 6.02811152e-01 1.43236749e-01 1.75711137e+02 -9.89873513e+00 1.31220550e+02 9.02617623e-01 7.33855986e-01 1.10724412e+02 -14.0379 -4.6031 -0.0006 -0.0006 -0.0005 10.9116 21.0130 58.6219 130.3229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6455 58.5998 130.3195 158.3116 173.2926 214.3345 219.7282 225.6510 245.1607 262.9354 289.5442 343.3997 347.6475 385.8572 422.9924 461.3721 471.6908 506.4924 535.7219 553.4266 597.4960 605.3601 618.5878 646.3841 686.6416 698.1742 718.2893 720.0501 732.8907 754.7316 783.9627 840.3715 843.9519 886.9898 934.5400 940.4011 958.8921 966.1757 986.4298 1010.4319 1021.4796 1043.5056 1070.1073 1100.3280 1114.3325 1126.4128 1147.7397 1158.7050 1178.9758 1184.4800 1204.4960 1213.7397 1233.1539 1261.9140 1270.8173 1279.3658 1287.8266 1297.6440 1305.0419 1305.6507 1315.9767 1323.0288 1340.0247 1353.0879 1422.8412 1430.7872 1448.1939 1452.4966 1466.5669 1467.8010 1470.6141 1480.9485 1490.0154 1561.7791 1673.7383 1720.4501 2822.1689 2941.4935 2979.4265 2986.8468 2988.2475 3001.7705 3006.9017 3009.9566 3011.9015 3040.5123 3059.9680 3062.8083 3069.7190 3074.6398 3085.7151 3588.7956 3597.0202 4.1328 7.1039 3.6445 8.7203 2.7084 2.0462 2.7780 1.1554 2.4382 3.4519 3.5539 2.7977 2.3683 8.0149 3.0329 3.7851 3.8809 1.1986 2.9377 4.0129 4.0039 7.4913 2.4045 1.1525 4.0555 7.4960 4.5222 3.7301 6.4106 3.3266 2.0822 1.6860 3.1169 2.1147 2.3168 2.5142 4.3502 3.0842 2.4168 2.6743 2.6120 1.9392 2.5200 2.8576 1.4407 1.2462 1.5228 1.5218 1.8895 1.6723 1.2288 1.7933 2.0237 1.6911 1.4891 1.2843 1.6953 1.2556 1.5524 1.7101 4.6439 1.4473 1.5919 1.7398 1.1918 1.1346 1.0859 1.0759 1.1046 1.0789 1.0721 1.0856 1.0650 1.0622 8.3712 9.4651 1.0582 1.0784 1.0649 1.0741 1.0638 1.0655 1.0644 1.0666 1.0615 1.1005 1.1025 1.1034 1.1034 1.1021 1.1017 1.0802 1.0798 0.0010 0.0144 0.0365 0.1288 0.0479 0.0554 0.0790 0.0347 0.0863 0.1406 0.1755 0.1944 0.1686 0.7031 0.3197 0.4747 0.5087 0.1812 0.4968 0.7241 0.8422 1.6175 0.5421 0.2837 1.1266 2.1528 1.3747 1.1395 2.0287 1.1164 0.7540 0.7015 1.3080 0.9803 1.1922 1.3100 2.3567 1.6963 1.3855 1.6087 1.6058 1.2441 1.7002 2.0385 1.0541 0.9316 1.1819 1.2038 1.5474 1.3823 1.0504 1.5566 1.8131 1.5867 1.4169 1.2386 1.6566 1.2457 1.5578 1.7176 4.7384 1.4927 1.6841 1.8767 1.4216 1.3686 1.3418 1.3373 1.3998 1.3695 1.3661 1.4028 1.3931 1.5264 13.8170 16.5067 4.9657 5.4975 5.5698 5.6458 5.5967 5.6566 5.6702 5.6936 5.6735 5.9944 6.0820 6.0983 6.1263 6.1387 6.1804 8.1967 8.2313 1.0996 0.0748 0.2949 3.2294 2.7137 0.2944 0.0875 0.9720 2.2320 0.0349 0.3698 0.2623 2.7925 24.6158 1.9617 12.7442 3.8508 71.0070 1.7452 12.0063 6.8473 6.4292 10.1635 141.2349 15.8075 7.6061 2.7207 1.3338 44.2165 7.3397 5.9870 4.5838 7.2887 4.3908 3.7450 1.6197 16.7432 2.6337 9.7446 8.3250 19.0147 20.3314 3.6994 6.3537 1.4657 4.9645 15.7816 19.3045 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