Gaussian 09 GINC-KIMIK2072 CBGUSER 000265608 EM64L-G09RevD.01 4-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 232.15399999999988 0 1 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19904.inp" -scrdir="/scratch/" chk=000265608.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 18 18 18 13 15 8 9 14 8 10 10 15 17 13 15 18 8 11 12 19 10 13 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2175 1.2169 1.3919 1.4082 1.4646 1.3808 1.3866 1.3939 1.4285 1.4828 1.4384 1.4285 1.4892 1.505 1.5445 1.5316 1.1205 1.4226 1.4412 1.5247 1.1077 1.1107 1.0962 1.0949 1.1006 1.1046 1.1161 1.1045 1.0975 1.0949 1.0973 1.1069 1.1046 1.1046 1.1064 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 10 10 15 13 13 15 8 8 8 11 11 12 3 3 4 3 3 10 4 4 5 7 7 7 16 16 20 7 7 7 22 22 23 1 1 6 3 3 3 25 25 26 2 2 5 11 11 11 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 14 14 10 15 17 17 15 18 18 11 12 19 12 19 19 4 7 7 10 13 13 5 9 9 16 20 21 20 21 21 22 23 24 23 24 24 6 9 9 25 26 27 26 27 27 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 107.1992 128.8318 123.9687 105.339 119.8708 120.2635 119.8657 126.1958 118.3913 115.4129 109.6642 109.5211 109.4076 111.1469 108.6404 108.4281 111.2942 124.2758 124.4277 105.5068 130.45 124.0432 128.8278 110.6608 120.5114 112.4041 109.1361 109.4306 109.9149 109.9915 105.7422 111.6199 111.5004 111.2563 107.8684 106.6717 107.693 120.1884 127.8211 111.9904 111.1174 110.2447 111.0695 107.4114 109.186 107.6801 120.6676 121.944 117.3883 110.8266 112.1451 111.6937 107.1571 106.7859 107.9677 110.1435 110.1727 110.1854 108.9983 108.9835 108.3166 109.8974 110.3725 110.3689 108.9512 108.9559 108.2525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 10 10 8 8 15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 11 11 12 12 19 19 8 8 8 12 12 12 19 19 19 8 8 8 11 11 11 19 19 19 3 3 13 13 3 3 10 10 7 7 7 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 4 7 4 7 10 13 10 13 25 26 27 25 26 27 3 7 5 9 4 9 4 9 2 6 2 6 31 32 33 31 32 33 1 9 1 9 2 5 2 5 34 35 36 34 35 36 3 4 3 4 3 4 16 20 21 16 20 21 16 20 21 22 23 24 22 23 24 22 23 24 4 5 4 5 1 6 1 6 28 29 30 28 29 30 28 29 30 -0.0182 -179.4919 179.7881 0.3143 -0.0115 179.9229 -179.8295 0.1049 63.1492 -177.8819 -58.6085 -117.074 1.8949 121.1683 0.0405 179.5133 179.958 -0.0478 -179.9767 0.0296 -0.0496 179.9567 179.947 -0.088 0.0196 179.9846 179.6389 59.3626 -60.0951 -0.434 -120.7103 119.832 -179.8506 0.0726 0.1364 -179.9404 179.9988 0.0343 0.0115 -179.953 0.2092 -119.9785 120.4004 -179.8024 60.0099 -59.6112 109.6246 -69.781 -128.1563 52.4381 -9.4381 171.1564 -68.8017 168.9879 53.7154 169.9535 47.7431 -67.5294 50.7324 -71.478 173.2495 58.3039 179.0249 -60.7281 179.6325 -59.6465 60.6004 -61.0194 59.7016 179.9485 0.0375 -179.9678 -179.9023 0.0924 -0.1437 179.9404 179.7801 -0.1359 -179.9436 -60.2368 61.1182 -58.1754 61.5315 -177.1135 57.8565 177.5633 -61.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9467 LenP2D= 30747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00269 0.00361 0.00441 0.00512 0.00602 0.00736 0.01000 0.01160 0.01272 0.01282 0.01356 0.01391 0.01483 0.01645 0.01728 0.01759 0.03475 0.03792 0.04063 0.04373 0.04792 0.04798 0.05508 0.05519 0.05572 0.05653 0.05820 0.07328 0.07386 0.07398 0.07561 0.07605 0.07666 0.08488 0.12319 0.15031 0.15842 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16051 0.16084 0.16113 0.16387 0.16785 0.17885 0.21718 0.23039 0.24296 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25329 0.25757 0.27198 0.28371 0.29393 0.30079 0.31556 0.31873 0.32110 0.32537 0.32844 0.32961 0.32972 0.33150 0.33177 0.33183 0.33192 0.33275 0.33289 0.33621 0.33932 0.33979 0.34036 0.34154 0.34255 0.34580 0.34879 0.35872 0.37025 0.37301 0.38671 0.40664 0.40940 0.42250 0.44833 0.45701 0.47112 0.48746 0.75449 0.96752 RFO step: Lambda=-5.65427946D-07. 1 2 3 0.00287813 0.00000409 0.00000000 0.00000341 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.40699 2.38988 2.63066 2.65927 2.78893 2.58528 2.61447 2.62180 2.67310 2.78795 2.72140 2.69338 2.79886 2.84897 2.94816 2.93219 2.09477 2.65433 2.71820 2.91577 2.09332 2.09098 2.08755 2.08822 2.08512 2.08552 2.08107 2.08445 2.08778 2.09185 2.08966 2.07787 2.08415 2.08426 2.07811 2.08290 2.08289 1.86536 2.23379 2.18403 1.82639 2.09055 2.10267 2.08996 2.21770 2.05487 2.01062 1.92854 1.92406 1.89345 1.93513 1.88409 1.89738 1.94913 2.17609 2.15791 1.83462 2.29482 2.15374 2.20777 1.94927 2.12614 1.98603 1.88406 1.88547 1.91518 1.91946 1.86970 1.94633 1.92456 1.91933 1.89015 1.88394 1.89834 2.12433 2.21493 1.94392 1.93060 1.88118 1.92866 1.90564 1.90864 1.90874 2.13365 2.11522 2.03431 1.93578 1.94313 1.94249 1.87688 1.87613 1.88658 1.87751 1.92093 1.92073 1.92496 1.92466 1.89524 1.87272 1.92076 1.92067 1.93068 1.93074 1.88858 0.00094 -3.13055 -3.14075 0.01093 -0.00057 3.13918 3.14112 -0.00231 1.06832 -3.13270 -1.04788 -2.07339 0.00878 2.09359 -0.00089 3.13073 3.13927 0.00051 -3.14048 -0.00199 -0.00186 3.13664 -3.14063 -0.00195 0.00390 -3.14060 3.14153 1.04374 -1.04435 -0.00303 -2.10082 2.09428 3.14066 -0.00197 0.00090 3.14145 -3.14036 0.00411 -0.00055 -3.13927 -0.00034 -2.10205 2.10139 -3.14032 1.04115 -1.03858 1.95142 -1.17891 -2.18662 0.96624 -0.11083 3.04203 -1.09618 3.05684 1.04049 3.04832 0.91815 -1.09819 0.97179 -1.15838 3.10846 1.05323 -3.12938 -1.03604 -3.08868 -0.98810 1.10524 -1.02017 1.08041 -3.10944 0.00004 -3.13887 -3.13990 0.00437 -0.00129 3.14141 3.13818 -0.00231 3.13559 -1.05835 1.04772 -1.03471 1.05454 -3.12258 1.01775 3.10699 -1.07012 0.00007 -0.00010 0.00001 0.00002 -0.00005 -0.00007 -0.00005 -0.00005 0.00001 -0.00006 0.00015 0.00006 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00009 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 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0.00000 -0.00021 -0.00005 -0.00008 2.40694 2.38962 2.63061 2.65918 2.78885 2.58531 2.61421 2.62190 2.67306 2.78798 2.72094 2.69372 2.79889 2.84906 2.94795 2.93209 2.09473 2.65428 2.71841 2.91577 2.09331 2.09102 2.08762 2.08830 2.08520 2.08546 2.08103 2.08450 2.08785 2.09192 2.08973 2.07786 2.08415 2.08423 2.07811 2.08287 2.08288 1.86542 2.23370 2.18407 1.82641 2.09072 2.10247 2.08998 2.21787 2.05498 2.01033 1.92855 1.92404 1.89332 1.93532 1.88402 1.89738 1.94905 2.17608 2.15800 1.83455 2.29485 2.15379 2.20783 1.94935 2.12600 1.98585 1.88413 1.88561 1.91518 1.91954 1.86960 1.94628 1.92466 1.91939 1.89014 1.88394 1.89823 2.12468 2.21461 1.94390 1.93050 1.88119 1.92878 1.90590 1.90861 1.90847 2.13389 2.11520 2.03409 1.93590 1.94318 1.94237 1.87692 1.87602 1.88659 1.87757 1.92096 1.92070 1.92480 1.92468 1.89530 1.87277 1.92077 1.92077 1.93062 1.93058 1.88863 -0.00033 -3.13120 3.14046 0.00959 0.00030 3.14061 -3.14052 -0.00020 1.06373 -3.13701 -1.05244 -2.07881 0.00364 2.08821 0.00021 3.13121 3.13861 -0.00001 -3.14068 -0.00233 -0.00192 3.13642 3.14086 -0.00083 0.00208 -3.13960 -3.14071 1.04483 -1.04335 -0.00196 -2.09961 2.09540 3.14069 -0.00168 0.00093 -3.14144 -3.13871 0.00297 0.00109 -3.14042 -0.00067 -2.10236 2.10095 -3.14065 1.04085 -1.03902 1.95394 -1.17568 -2.18387 0.96970 -0.10816 3.04540 -1.09756 3.05553 1.03919 3.04683 0.91673 -1.09961 0.97022 -1.15987 3.10698 1.05279 -3.12980 -1.03650 -3.08898 -0.98839 1.10492 -1.02044 1.08015 -3.10973 -0.00018 -3.13896 -3.14062 0.00378 -0.00106 3.14136 3.13905 -0.00171 3.13550 -1.05828 1.04776 -1.03484 1.05456 -3.12258 1.01754 3.10694 -1.07020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000034 0.009331 0.002878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284546e-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 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 18 18 18 13 15 8 9 14 8 10 10 15 17 13 15 18 8 11 12 19 10 13 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2737 1.2647 1.3921 1.4072 1.4758 1.3681 1.3835 1.3874 1.4145 1.4753 1.4401 1.4253 1.4811 1.5076 1.5601 1.5516 1.1085 1.4046 1.4384 1.543 1.1077 1.1065 1.1047 1.105 1.1034 1.1036 1.1013 1.103 1.1048 1.107 1.1058 1.0996 1.1029 1.1029 1.0997 1.1022 1.1022 -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 = -0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 9 8 10 10 15 13 13 15 8 8 8 11 11 12 3 3 4 3 3 10 4 4 5 7 7 7 16 16 20 7 7 7 22 22 23 1 1 6 3 3 3 25 25 26 2 2 5 11 11 11 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 14 14 10 15 17 17 15 18 18 11 12 19 12 19 19 4 7 7 10 13 13 5 9 9 16 20 21 20 21 21 22 23 24 23 24 24 6 9 9 25 26 27 26 27 27 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.8773 127.9868 125.1358 104.6447 119.7795 120.4744 119.7459 127.0649 117.7352 115.1998 110.4969 110.2405 108.4868 110.8748 107.9502 108.7117 111.6771 124.6809 123.6393 105.1159 131.4837 123.4003 126.4962 111.685 121.8186 113.7911 107.9489 108.0294 109.7315 109.9772 107.1258 111.5165 110.2694 109.9692 108.2974 107.9415 108.7669 121.7152 126.9062 111.3785 110.6151 107.7834 110.5038 109.185 109.3572 109.3629 122.2489 121.1935 116.5574 110.912 111.333 111.2962 107.5376 107.4941 108.0929 107.5732 110.0611 110.0495 110.2923 110.2748 108.589 107.299 110.0513 110.0463 110.6197 110.6235 108.2077 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 10 10 8 8 15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 11 11 12 12 19 19 8 8 8 12 12 12 19 19 19 8 8 8 11 11 11 19 19 19 3 3 13 13 3 3 10 10 7 7 7 20 20 20 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 4 7 4 7 10 13 10 13 25 26 27 25 26 27 3 7 5 9 4 9 4 9 2 6 2 6 31 32 33 31 32 33 1 9 1 9 2 5 2 5 34 35 36 34 35 36 3 4 3 4 3 4 16 20 21 16 20 21 16 20 21 22 23 24 22 23 24 22 23 24 4 5 4 5 1 6 1 6 28 29 30 28 29 30 28 29 0.0541 -179.3676 180.0481 0.6265 -0.0329 179.862 -180.0272 -0.1323 61.2102 -179.4902 -60.039 -118.7968 0.5028 119.9541 -0.0511 179.3776 179.8672 0.0293 -179.9365 -0.1138 -0.1064 179.7163 180.0549 -0.1119 0.2236 -179.9432 -180.0036 59.802 -59.837 -0.1734 -120.3679 119.9932 179.9466 -0.1129 0.0515 -180.008 -179.9291 0.2358 -0.0318 -179.8669 -0.0197 -120.4388 120.401 -179.9272 59.6537 -59.5064 111.8081 -67.5463 -125.2842 55.3614 -6.35 174.2956 -62.8064 175.1438 59.6156 174.6561 52.6064 -62.9219 55.6794 -66.3704 178.1014 60.3456 -179.3005 -59.3609 -176.9681 -56.6142 63.3254 -58.4513 61.9027 -178.1578 0.0024 -179.8442 -179.9032 0.2501 -0.074 179.9893 179.8044 -0.1323 179.6561 -60.6388 60.0301 -59.2847 60.4204 -178.9107 58.3125 178.0176 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620294 0.000000 3.103354 5.419039 0.000000 4.699649 4.798479 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0.000000 6.241235 8.502286 3.789862 4.501297 6.464862 7.053698 2.878935 3.499288 4.909741 5.222480 2.201997 4.273556 5.964603 3.675650 7.330577 1.106962 7.154472 8.286408 2.622636 2.543566 3.112465 4.982559 4.408309 4.845497 4.120635 4.531712 2.801993 1.784098 0.000000 5.397229 6.938666 3.106327 3.354207 4.979126 5.726792 2.873150 2.774758 3.814139 3.900093 2.200653 4.325709 4.871055 3.581701 5.839356 1.105799 5.626877 6.988460 3.155284 3.110083 2.551242 5.045121 4.813066 4.561068 4.340201 4.286285 3.011322 1.782664 1.791215 0.000000 6.098289 2.312863 5.598233 4.031209 2.089299 3.933497 6.556571 5.316913 4.529104 3.367523 6.915000 6.776375 4.859894 7.008513 2.515582 7.312549 1.099561 4.844197 7.429137 7.881215 6.238652 6.886340 7.791671 6.100944 7.576614 7.142210 7.581986 7.807167 8.148509 6.559758 0.000000 6.143472 3.587155 4.855709 2.942226 2.123486 4.407675 5.303103 4.261317 4.123863 2.792207 5.376830 5.618126 4.888750 6.309388 3.224666 5.790309 1.102884 5.619395 6.267833 6.314483 4.594292 5.981872 6.546641 4.900794 6.916256 6.665908 6.681370 6.175829 6.725064 5.132192 1.807355 0.000000 6.140722 3.585388 4.853024 2.943804 2.123386 4.405512 5.307555 4.260766 4.121291 2.792290 5.816677 5.231411 4.885984 6.305487 3.222352 6.542470 1.102943 5.617336 6.239708 6.675005 5.146973 5.301285 6.222967 4.481287 6.673825 6.663758 6.913444 7.125564 7.361017 5.998691 1.807211 1.791193 0.000000 2.258055 3.801661 5.052973 6.017419 4.504832 2.090836 7.573644 6.151740 3.908414 4.698538 8.368376 8.452449 2.488463 5.374233 3.362375 8.045904 5.831114 1.099688 7.677406 9.410972 8.456570 8.203032 9.480009 8.558492 6.048175 4.559667 6.060676 8.850713 8.208230 7.074994 5.838541 6.452889 6.450499 0.000000 3.567049 2.688373 5.700483 6.062680 4.060496 2.127904 8.015874 6.531985 4.376975 4.698818 8.584254 8.879951 3.229696 6.359652 2.732473 8.252488 5.117224 1.102223 8.335254 9.679806 8.455985 8.782980 9.937597 8.779932 7.155766 5.733949 6.939458 8.908279 8.623228 7.203883 4.869089 5.658424 5.932590 1.810504 0.000000 3.567115 2.686707 5.700218 6.063990 4.060955 2.127838 8.019736 6.532759 4.376828 4.699911 8.866166 8.641724 3.229407 6.358394 2.731310 8.795956 5.116614 1.102219 8.315532 9.918567 8.767825 8.336460 9.728512 8.553635 6.924950 5.734734 7.164928 9.589893 9.127734 7.844055 4.868080 5.933601 5.655807 1.810541 1.785776 0.000000 0.7192623 0.2770047 0.2252534 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10440 NPrTT= 53082 LenC2= 9471 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.064350041127 -835.777561127496 0.286788913631 -836.361548586249 -0.583987458753 -836.452380831571 -0.090832245322 -836.489046252600 -0.036665421028 -836.500273848386 -0.011227595787 -836.501529037238 -0.001255188852 -836.501605879185 -0.000076841947 -836.501621550532 -0.000015671346 -836.501514907653 0.000106642879 -836.501514192213 0.000000715440 -836.501515461939 -0.000001269726 -836.501515531066 -0.000000069127 -836.501515586886 -0.000000055819 -836.501515590438 -0.000000003552 -836.501515590656 -0.000000000218 -836.501515590717 -0.000000000061 -836.501515590709 0.000000000008 -836.501515591 18 8.328744843927e+02 -4.721805485474e+03 1.666474217722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67487429e+00 3.54801487e-01 4.54952960e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 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 1 1 1 -0.005646508 0.074006019 0.028162285 -0.057296849 -0.033244927 -0.007006974 -0.007839547 -0.004804578 -0.000626373 0.002685342 0.002914163 0.000881665 0.006573933 0.000273031 -0.000522493 -0.001218686 -0.006321525 -0.002244070 -0.001278352 0.003676684 -0.000794952 -0.011542970 -0.001748157 -0.000173324 0.001243608 -0.013663554 -0.005274563 -0.000174098 0.017783448 0.006849277 0.004992792 -0.006219444 -0.000567191 0.000046574 -0.004289569 -0.008558343 0.005495442 -0.060632306 -0.023092044 -0.000152948 0.013476829 0.005436877 0.049748527 0.026519731 0.005176590 0.000180657 -0.004303811 0.006989704 -0.001305519 -0.001581165 -0.000432383 -0.000477574 0.001409848 0.000559520 -0.003351785 -0.006765274 0.000107408 0.000449482 0.001895950 -0.000570201 -0.000830684 0.003091231 -0.001276089 -0.002185891 0.004071506 -0.003874167 0.006903522 0.001388361 0.000931537 -0.001536908 -0.002223381 0.001650503 0.001157617 -0.001143341 -0.000211955 0.004875831 -0.008568333 -0.004054671 0.000651556 -0.001055188 -0.001389762 0.002241148 -0.002870939 0.003847774 0.003166777 0.007106893 -0.000040600 -0.005864431 0.000423689 0.000596814 0.002582469 0.006246789 0.002038676 0.000236240 0.001403306 -0.000003259 0.000339540 0.001058021 0.000804962 0.005225166 -0.004586596 -0.002167587 0.000881712 -0.001157467 -0.001121204 0.001024816 -0.001565944 -0.000031387 0.074006019 0.013633656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.512307765514 -836.512328976804 -0.000021211290 -836.512328587880 0.000000388924 -836.512329096502 -0.000000508622 -836.512329134421 -0.000000037919 -836.512329141419 -0.000000006998 -836.512329142646 -0.000000001227 -836.512329142679 -0.000000000034 -836.512329142697 -0.000000000017 -836.512329143 9 8.325873360742e+02 -4.716938799489e+03 1.664134643832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745305 -18.741444 -14.079613 -14.064720 -14.057051 -14.004841 -10.038221 -10.019654 -9.981713 -9.980138 -9.951352 -9.945882 -9.930343 -9.929812 -9.920672 -9.904641 -9.893917 -9.892660 -0.983451 -0.960982 -0.949556 -0.892455 -0.856275 -0.828767 -0.756649 -0.718041 -0.674156 -0.670842 -0.660805 -0.646452 -0.606092 -0.585045 -0.575650 -0.552201 -0.528110 -0.506447 -0.487057 -0.461242 -0.453996 -0.430788 -0.428895 -0.414244 -0.403759 -0.403474 -0.395206 -0.386018 -0.380299 -0.378333 -0.374939 -0.369458 -0.364932 -0.351410 -0.345125 -0.342765 -0.340823 -0.335603 -0.324712 -0.307835 -0.302918 -0.296933 -0.279691 -0.243838 -0.242753 -0.235375 -0.230185 -0.212694 -0.193915 -0.069928 -0.025620 -0.012338 0.063093 0.064555 0.074329 0.077055 0.078724 0.086091 0.093821 0.100739 0.102036 0.110842 0.118649 0.122780 0.131365 0.140519 0.144270 0.147418 0.157973 0.161932 0.167140 0.170905 0.172163 0.178477 0.179285 0.181299 0.186155 0.187600 0.196116 0.201279 0.203172 0.205132 0.214733 0.217070 0.223669 0.240478 0.242987 0.244384 0.253409 0.257389 0.268918 0.270383 0.281108 0.284087 0.300770 0.306368 0.311982 0.320403 0.325026 0.331990 0.335775 0.343101 0.353373 0.357379 0.365810 0.379309 0.381418 0.387034 0.396176 0.409621 0.416418 0.425485 0.429175 0.436640 0.459249 0.469523 0.474093 0.480195 0.484822 0.501362 0.512587 0.522490 0.545955 0.570603 0.585827 0.597040 0.614700 0.622963 0.628163 0.661845 0.687367 0.698656 0.718660 0.735610 0.780942 0.787794 0.794545 0.819647 0.822246 0.830748 0.864101 0.873092 0.879041 0.893120 0.905491 0.925916 0.946517 0.949669 0.987537 0.995231 1.000768 1.019952 1.040766 1.043785 1.056281 1.066813 1.072239 1.082779 1.087786 1.103153 1.125049 1.132349 1.141153 1.158015 1.159887 1.170658 1.181939 1.201214 1.234179 1.249681 1.273393 1.285787 1.320310 1.389253 1.437243 1.457407 1.493927 1.554090 1.681565 1.714761 22.352431 22.403679 22.471733 22.539231 22.554037 22.559130 22.571612 22.603413 22.611334 22.644156 22.676840 22.705876 31.474010 31.498695 31.505852 31.582636 41.554556 41.564168 29.117659 29.117551 22.045024 22.044840 22.045712 22.046155 15.958779 15.956287 15.952442 15.954859 15.951282 15.956698 15.957093 15.957790 15.956965 15.958416 15.956803 15.957405 2.115574 2.010706 2.447311 2.195016 2.193854 2.038672 1.467370 1.635813 1.529846 1.561789 1.618412 1.677393 1.687019 1.688936 1.533347 1.512890 1.493954 1.504972 1.649660 1.514771 1.092847 1.174838 1.391288 1.416665 1.500768 1.408850 1.055368 1.216057 1.415396 1.208513 1.492419 1.192028 1.852987 1.403050 1.247422 1.449609 1.717876 1.266518 1.163741 1.258545 1.236566 1.158237 1.626769 2.017559 1.745831 2.280846 2.018645 2.445096 1.870271 2.018505 2.213258 2.033604 1.729884 1.325453 1.739202 1.562975 1.911569 1.309655 1.410279 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85919 0.96998 0.87124 1.29726 1.02706 1.05261 0.45197 0.24776 0.38093 1.13251 0.85919 0.97165 0.85964 1.10184 1.18982 1.09139 0.28344 0.37418 0.40628 1.15922 0.83095 0.82831 0.73011 0.97187 0.99993 1.10529 0.08901 0.10764 0.37129 1.15976 0.83027 0.88155 0.77201 0.91154 1.07650 0.93653 -0.03658 0.25046 0.30743 1.15913 0.83108 0.82099 0.71043 0.96276 0.99553 1.14543 0.03161 0.12933 0.37945 1.15926 0.83099 0.82696 0.71981 0.97239 0.97115 1.12210 0.11799 0.09968 0.39920 1.17429 0.81405 0.72240 0.61555 0.84141 0.91372 0.87846 0.07735 0.10932 0.01952 1.17443 0.81400 0.77406 0.33148 0.92417 0.80382 0.80531 -0.16848 0.08595 0.20198 1.17411 0.81405 0.74420 0.32123 0.83999 0.89663 0.92434 -0.04922 0.01301 0.21807 1.17424 0.81402 0.76421 0.30509 0.85821 0.89526 0.85330 -0.06014 0.12014 0.19927 1.17432 0.81425 0.72648 0.62504 0.90431 0.89553 0.84775 0.17150 0.16559 0.04690 1.17425 0.81431 0.72532 0.70837 0.91660 0.93001 0.85729 0.21273 0.23841 0.14085 1.17447 0.81390 0.78311 0.22733 0.87714 0.84623 0.78363 0.12305 0.07075 0.15877 1.17421 0.81434 0.73269 0.73575 0.98127 0.77774 0.94278 0.22031 0.10278 0.18697 1.17442 0.81436 0.78469 0.16602 0.85716 0.84192 0.80686 0.07211 0.12354 0.16315 1.17425 0.81436 0.72353 0.69435 0.92072 0.91133 0.87338 0.23219 0.22010 0.14249 1.17423 0.81436 0.73568 0.70881 0.99472 0.76181 0.93881 0.19296 0.09671 0.19877 1.17423 0.81434 0.73559 0.70197 0.77491 0.96130 0.95642 0.08118 0.18788 0.21391 0.51714 0.25933 0.51411 0.28068 0.51143 0.26266 0.51083 0.26929 0.51088 0.27426 0.50786 0.24908 0.51012 0.25105 0.50022 0.19505 0.51054 0.24550 0.51047 0.26428 0.51096 0.28830 0.51121 0.25632 0.50334 0.22541 0.50935 0.24530 0.50931 0.24501 0.50402 0.22781 0.50861 0.24185 0.50859 0.24167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N 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 H H H -0.290517 -0.269935 -0.193618 -0.089480 -0.165733 -0.219540 -0.166068 0.253295 0.103585 0.076404 -0.371668 -0.718136 0.141602 -0.668840 0.195773 -0.706696 -0.616855 -0.601732 0.223531 0.205203 0.225913 0.219884 0.214860 0.243063 0.238826 0.304732 0.243965 0.225256 0.200736 0.232467 0.271251 0.245347 0.245686 0.268164 0.249543 0.249731 0.00000 1.89841316e+00 2.88149164e-01 -2.06367623e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8253 0.7324 -0.0525 4.8808 -107.7876 -110.1636 -107.1830 1.9033 0.6584 -2.0859 0.5905 -1.7855 1.1951 1.9033 0.6584 -2.0859 27.6305 -17.8601 3.0410 19.3877 45.7302 14.5268 -11.5710 -2.9577 -8.2512 4.3768 -4548.5194 -1402.6226 -681.4593 -216.6984 -78.2096 49.2701 -180.3098 -11.7590 -183.0019 -1067.6314 -862.9995 -344.7765 -84.7431 22.5840 0.2840 0 -836.5123291 4.703E-9 6.911E-5 0.4389884,-1.3274856,0.8884972,1.4150495,0.4894979,-1.5508348 C01 [X(C12H18N4O2)] 1.8984132 0.2881492 -0.0206368 @ 0.000009250 0.000071834 0.000011392 0.000042830 0.000128627 -0.000093006 -0.000005346 0.000051835 0.000115998 -0.000005443 -0.000037760 0.000201738 0.000110639 0.000015448 -0.000099806 0.000007387 -0.000054135 -0.000097573 0.000083620 -0.000026907 -0.000061971 -0.000091744 0.000043389 -0.000239707 -0.000099956 -0.000178072 -0.000044408 -0.000002854 0.000151451 -0.000004824 -0.000040585 0.000011577 -0.000024644 -0.000020060 0.000012206 0.000032123 0.000114617 0.000173267 0.000018970 -0.000031785 -0.000025221 0.000014915 -0.000149069 -0.000301260 0.000244886 0.000034511 -0.000022593 -0.000007618 -0.000002742 0.000051479 0.000002465 0.000028987 -0.000032694 -0.000005160 -0.000001054 -0.000026497 0.000014350 -0.000003820 0.000006689 -0.000009374 -0.000013071 -0.000010201 -0.000008488 -0.000022170 0.000008041 -0.000023160 0.000040216 0.000003608 -0.000000659 -0.000001880 -0.000021779 -0.000008388 0.000034391 -0.000038347 0.000000370 0.000028707 -0.000022653 -0.000008210 -0.000010880 0.000018451 0.000018821 0.000014537 -0.000017033 0.000019509 0.000011771 0.000046947 0.000004207 -0.000034040 0.000000545 -0.000005968 -0.000004153 0.000006890 0.000018494 -0.000012606 -0.000002407 0.000001279 0.000002816 -0.000004070 0.000017308 -0.000005283 -0.000003985 -0.000006782 0.000004008 0.000004366 0.000008182 -0.000009747 0.000018968 0.000004739 232.15399999999988 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265608 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26465.inp" -scrdir="/scratch/" chk=000265608-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000083 0.098063 0.028755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.7044684738 216 504 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715907 0.000000 3.135648 5.464154 0.000000 4.733726 4.814041 2.283955 0.000000 4.200442 2.347229 3.564245 2.474326 0.000000 2.371671 2.344771 3.757813 4.115880 2.415604 0.000000 5.701712 7.227625 2.568883 2.535666 4.942038 6.038812 0.000000 4.434597 5.763165 1.392088 1.368069 3.531899 4.540032 1.507608 0.000000 2.427307 4.094964 1.407225 2.307197 2.439810 2.377630 3.708989 2.248480 0.000000 3.696026 3.590228 2.232509 1.383516 1.387396 2.741762 3.639373 2.177795 1.404608 0.000000 6.581074 7.783430 3.576114 3.172896 5.506129 6.780730 1.560098 2.520703 4.571909 4.333040 0.000000 6.702118 7.731794 3.660755 3.063410 5.431104 6.809594 1.551648 2.509799 4.616137 4.287697 2.562548 0.000000 1.273722 3.697223 2.594408 3.676114 2.927999 1.440101 5.086945 3.667076 1.438412 2.503271 5.928451 6.001190 0.000000 3.157732 6.615530 1.475837 3.714719 4.938397 4.604285 3.159230 2.577791 2.559080 3.667168 4.153792 4.318551 3.212015 0.000000 3.707486 1.264673 4.201319 3.736295 1.414545 1.425276 6.052922 4.565715 2.830711 2.423891 6.676114 6.642963 2.565057 5.359699 0.000000 6.245486 7.871885 3.654154 3.818279 5.784781 6.677129 2.599377 3.084101 4.597784 4.633970 1.542962 3.956485 5.756226 3.968709 6.756604 0.000000 5.675761 2.829268 4.699819 2.962770 1.475322 3.779093 5.473732 4.280775 3.787968 2.485473 5.843011 5.696615 4.403193 6.150414 2.499674 6.317531 0.000000 2.808198 2.723181 5.062086 5.596973 3.743709 1.481095 7.454863 5.970883 3.750558 4.221679 8.197173 8.245014 2.500560 5.671721 2.454110 7.979521 4.953740 0.000000 5.620777 7.851466 2.655634 3.410852 5.661929 6.383724 1.108503 2.135762 4.006763 4.293009 2.174543 2.177146 5.245069 2.679183 6.624695 2.792467 6.371670 7.715840 0.000000 7.551160 8.846817 4.505920 4.148667 6.544427 7.849466 2.173968 3.460094 5.596358 5.372654 1.107737 2.716743 6.956189 4.896945 7.744364 2.182179 6.799474 9.267537 2.522546 0.000000 6.884880 7.372529 3.962447 2.879724 5.097971 6.698713 2.174124 2.739592 4.680723 4.115412 1.106499 2.801694 6.060499 4.838162 6.367194 2.184409 5.182273 8.143912 3.077895 1.781373 0.000000 6.468773 7.671494 3.659985 3.359990 5.483181 6.664189 2.210267 2.785844 4.558518 4.365658 3.533659 1.104684 5.837039 4.215054 6.584240 4.792623 5.855986 8.039589 2.525211 3.734505 3.822925 0.000000 7.646217 8.818492 4.573500 4.095811 6.503692 7.878953 2.194708 3.469861 5.637012 5.354985 2.781800 1.105040 7.016398 5.022388 7.730426 4.204915 6.707602 9.310325 2.529072 2.472722 3.135929 1.791069 0.000000 7.019649 7.335925 4.060035 2.783603 5.036749 6.747478 2.189636 2.753887 4.745151 4.089719 2.831117 1.103399 6.151594 4.998121 6.351580 4.292779 5.034201 8.210879 3.093766 3.084263 2.619084 1.785715 1.795312 0.000000 3.854233 7.275894 2.131425 4.139923 5.546878 5.311431 3.188042 2.929869 3.269309 4.258349 4.417082 4.050322 3.949039 1.103607 6.028100 4.505814 6.687908 6.364495 2.507141 4.983806 5.176567 3.737459 4.659345 4.873847 0.000000 2.301634 6.385877 2.093715 4.354260 5.055389 4.177515 4.216559 3.424603 2.624073 3.959955 5.166037 5.339765 2.737738 1.101257 5.178995 4.833134 6.406893 5.021544 3.780088 5.956978 5.784693 5.150961 6.090267 5.958136 1.797079 0.000000 3.865001 7.285195 2.129604 4.135104 5.551243 5.321241 3.164071 2.920954 3.274012 4.259484 3.800169 4.527888 3.958458 1.103042 6.036579 3.296790 6.691458 6.376274 2.553682 4.469419 4.612902 4.645023 5.070331 5.253910 1.800454 1.798598 0.000000 7.158265 8.494186 4.698915 4.614256 6.467834 7.466395 3.554866 4.075907 5.527573 5.441943 2.195049 4.753493 6.645637 5.035513 7.454326 1.104806 6.850465 8.742606 3.809050 2.528851 2.525825 5.687325 4.868920 4.962720 5.596956 5.849258 4.301960 0.000000 6.241234 8.502286 3.789862 4.501297 6.464862 7.053697 2.878935 3.499288 4.909741 5.222480 2.201997 4.273556 5.964603 3.675650 7.330577 1.106961 7.154472 8.286408 2.622635 2.543566 3.112464 4.982558 4.408309 4.845497 4.120635 4.531712 2.801993 1.784097 0.000000 5.397229 6.938666 3.106327 3.354206 4.979125 5.726792 2.873149 2.774758 3.814139 3.900093 2.200654 4.325709 4.871055 3.581701 5.839356 1.105799 5.626877 6.988461 3.155283 3.110083 2.551242 5.045120 4.813066 4.561067 4.340201 4.286284 3.011321 1.782664 1.791215 0.000000 6.098289 2.312864 5.598234 4.031209 2.089300 3.933497 6.556571 5.316913 4.529104 3.367523 6.915000 6.776375 4.859894 7.008513 2.515582 7.312550 1.099561 4.844197 7.429137 7.881215 6.238652 6.886340 7.791671 6.100944 7.576613 7.142209 7.581985 7.807167 8.148509 6.559758 0.000000 6.143472 3.587155 4.855709 2.942226 2.123486 4.407675 5.303102 4.261317 4.123862 2.792207 5.376830 5.618126 4.888750 6.309388 3.224666 5.790310 1.102885 5.619395 6.267832 6.314483 4.594291 5.981872 6.546641 4.900793 6.916255 6.665907 6.681369 6.175829 6.725063 5.132191 1.807355 0.000000 6.140723 3.585388 4.853025 2.943804 2.123386 4.405513 5.307555 4.260767 4.121291 2.792290 5.816677 5.231412 4.885985 6.305487 3.222353 6.542471 1.102943 5.617336 6.239708 6.675005 5.146974 5.301285 6.222968 4.481287 6.673825 6.663758 6.913444 7.125565 7.361017 5.998691 1.807210 1.791193 0.000000 2.258056 3.801661 5.052973 6.017419 4.504831 2.090836 7.573644 6.151740 3.908414 4.698539 8.368377 8.452449 2.488463 5.374234 3.362375 8.045905 5.831113 1.099687 7.677407 9.410973 8.456570 8.203032 9.480010 8.558492 6.048175 4.559668 6.060676 8.850713 8.208230 7.074995 5.838540 6.452889 6.450499 0.000000 3.567049 2.688373 5.700483 6.062680 4.060496 2.127904 8.015874 6.531985 4.376974 4.698819 8.584254 8.879951 3.229696 6.359652 2.732473 8.252488 5.117224 1.102222 8.335254 9.679806 8.455985 8.782980 9.937597 8.779932 7.155765 5.733948 6.939458 8.908279 8.623228 7.203883 4.869089 5.658425 5.932590 1.810503 0.000000 3.567116 2.686707 5.700218 6.063990 4.060954 2.127838 8.019736 6.532759 4.376828 4.699912 8.866166 8.641724 3.229406 6.358395 2.731310 8.795956 5.116613 1.102218 8.315532 9.918567 8.767825 8.336460 9.728512 8.553635 6.924950 5.734734 7.164928 9.589893 9.127734 7.844055 4.868079 5.933601 5.655807 1.810541 1.785775 0.000000 C12H18N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:16,12,14,17,18,11,7,9,8,10,13,15,4,3,5,6,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NN2NNCC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s5;s6;s7;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7192624 0.2770047 0.2252534 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= 10440 NPrTT= 53082 LenC2= 9471 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.069260372459 -835.665151623734 0.404108748725 -836.359367215546 -0.694215591811 -836.471097882058 -0.111730666513 -836.495307113502 -0.024209231444 -836.510878806052 -0.015571692550 -836.512079696449 -0.001200890396 -836.512174024825 -0.000094328376 -836.512191226618 -0.000017201794 -836.512370587976 -0.000179361357 -836.512368414544 0.000002173432 -836.512371534566 -0.000003120022 -836.512371473862 0.000000060704 -836.512371622024 -0.000000148162 -836.512371628266 -0.000000006242 -836.512371628792 -0.000000000526 -836.512371628882 -0.000000000090 -836.512371628901 -0.000000000019 -836.512371629 18 8.325870632373e+02 -4.716937884023e+03 1.664133980683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.79D+02 1.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 2.29D+02 2.27D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 5.32D-01 6.74D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.28D-04 1.90D-03. 67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 3.17D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 4.90D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.27D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.690 -1.941 172.728 -6.655 -1.170 107.939 370.400 -6.877 372.330 -17.659 -8.824 166.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2523.500S Mon Mar 5 00:08:48 2018 -18.74531 -18.74145 -14.07963 -14.06473 -14.05706 -14.00485 -10.03823 -10.01966 -9.98173 -9.98016 -9.95137 -9.94589 -9.93034 -9.92981 -9.92068 -9.90464 -9.89392 -9.89266 -0.98346 -0.96099 -0.94956 -0.89246 -0.85628 -0.82877 -0.75665 -0.71805 -0.67416 -0.67085 -0.66081 -0.64645 -0.60610 -0.58505 -0.57565 -0.55220 -0.52812 -0.50645 -0.48706 -0.46125 -0.45401 -0.43080 -0.42890 -0.41425 -0.40376 -0.40348 -0.39521 -0.38602 -0.38030 -0.37834 -0.37494 -0.36946 -0.36494 -0.35141 -0.34513 -0.34277 -0.34083 -0.33561 -0.32471 -0.30783 -0.30292 -0.29693 -0.27970 -0.24385 -0.24276 -0.23538 -0.23019 -0.21270 -0.19392 -0.06994 -0.02563 -0.01235 0.06307 0.06454 0.07431 0.07705 0.07872 0.08608 0.09381 0.10073 0.10203 0.11084 0.11864 0.12277 0.13136 0.14050 0.14426 0.14741 0.15797 0.16192 0.16712 0.17086 0.17214 0.17845 0.17926 0.18126 0.18613 0.18759 0.19611 0.20127 0.20314 0.20512 0.21469 0.21703 0.22368 0.24044 0.24296 0.24435 0.25339 0.25736 0.26889 0.27037 0.28108 0.28407 0.30074 0.30627 0.31197 0.32039 0.32502 0.33194 0.33576 0.34310 0.35337 0.35736 0.36582 0.37929 0.38139 0.38701 0.39616 0.40964 0.41640 0.42545 0.42913 0.43661 0.45917 0.46952 0.47408 0.48018 0.48483 0.50131 0.51256 0.52245 0.54594 0.57059 0.58581 0.59700 0.61469 0.62295 0.62813 0.66181 0.68733 0.69861 0.71866 0.73562 0.78094 0.78777 0.79455 0.81961 0.82223 0.83069 0.86410 0.87308 0.87903 0.89311 0.90549 0.92592 0.94651 0.94965 0.98753 0.99519 1.00076 1.01990 1.04077 1.04378 1.05624 1.06680 1.07224 1.08278 1.08777 1.10315 1.12504 1.13234 1.14113 1.15800 1.15988 1.17065 1.18191 1.20121 1.23417 1.24966 1.27340 1.28577 1.32030 1.38922 1.43724 1.45740 1.49385 1.55405 1.68153 1.71476 22.35242 22.40367 22.47172 22.53923 22.55403 22.55913 22.57161 22.60341 22.61133 22.64416 22.67684 22.70586 31.47400 31.49868 31.50584 31.58262 41.55455 41.56417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N 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 H H H -0.290502 -0.269885 -0.193406 -0.089436 -0.165528 -0.219422 -0.166049 0.253026 0.103386 0.076356 -0.371576 -0.718139 0.141535 -0.668872 0.195620 -0.706747 -0.616825 -0.601802 0.223530 0.205185 0.225896 0.219901 0.214862 0.243063 0.238844 0.304739 0.243978 0.225260 0.200739 0.232504 0.271254 0.245334 0.245682 0.268196 0.249554 0.249743 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 O O N N N N C C C C C C C C C C C C -0.290502 -0.269885 -0.193406 -0.089436 -0.165528 -0.219422 0.057481 0.253026 0.103386 0.076356 0.059506 -0.040313 0.141535 0.118689 0.195620 -0.048244 0.145445 0.165692 0.00000 1.90429442e+00 2.10748686e-01 -1.28815512e-01 2.22689822e+02 -1.94149368e+00 1.72727605e+02 -6.65511972e+00 -1.16989368e+00 1.07938791e+02 -7.3196 -5.3705 -1.1457 0.0002 0.0004 0.0008 23.4923 45.1372 78.9871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4354 45.1133 78.9757 85.4868 89.3580 101.5377 112.2860 125.8444 127.2212 149.2926 163.8157 208.9702 217.4655 232.3278 238.7841 246.3558 271.6452 293.6552 308.0730 348.4606 354.5644 387.8714 400.9740 412.3223 447.2469 461.5369 489.4705 561.1914 608.0986 652.9912 701.6228 703.2854 723.6654 733.3301 742.1147 778.3132 805.3948 842.9607 935.4200 959.7602 961.6579 1003.6096 1022.2240 1032.8252 1052.1134 1085.5060 1099.0962 1121.4680 1128.4008 1129.2314 1131.4838 1167.5705 1195.6097 1209.7018 1227.7611 1247.8707 1264.5469 1277.8931 1301.4738 1306.8652 1326.7105 1374.7337 1383.0726 1390.2374 1395.0716 1413.0855 1425.9426 1434.4375 1456.1682 1462.9755 1470.4886 1472.5414 1474.5670 1477.9197 1478.6450 1479.4365 1481.3323 1484.5466 1492.6743 1497.2345 1504.0955 1570.7427 1612.7196 1646.2274 2973.0075 2984.0024 2987.7447 2990.4232 2995.8655 3006.7979 3011.6112 3041.4274 3071.0568 3076.4158 3082.1823 3090.0222 3095.6036 3098.5529 3103.0996 3110.8639 3138.4289 3138.9010 3.4031 3.5783 1.4495 1.8072 2.3008 1.2218 2.4698 3.5209 2.7583 2.1753 1.3970 3.2035 1.0639 1.7273 4.4009 1.7953 4.1794 2.7070 3.8010 3.6237 4.3869 7.9554 5.0252 6.6443 4.6256 4.5037 5.3469 4.7446 4.4666 10.3123 3.9918 9.1866 6.5781 4.2707 11.3685 3.4619 1.5044 2.1396 2.6793 3.5991 1.4297 1.6204 2.7208 2.8525 3.0799 1.7017 2.2581 1.8371 1.3888 1.3044 1.3005 2.2624 3.3435 4.3607 2.7395 1.5222 3.3323 1.3030 6.2889 2.3471 1.4286 2.6837 1.2545 1.2291 2.1441 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