Gaussian 09 GINC-KIMIK2070 CBGUSER 000264820 EM64L-G09RevD.01 5-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 206.13659999999993 0 1 AuxInfo=1/0/N:16,10,11,8,9,12,13,6,7,14,15,4,5,3,1,2/CRV:10.3,11.3,13.2,16.1/rA:37OO1NNN2CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s4s12;s5s13s14;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4702.inp" -scrdir="/scratch/" chk=000264820.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 000264820 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 4 37 5 6 7 16 14 36 15 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 15 33 34 35 1.4147 1.0137 1.2098 1.4983 1.499 1.4893 1.4077 1.0462 1.4128 1.5427 1.1107 1.1128 1.5419 1.1131 1.1106 1.5324 1.1088 1.1062 1.5329 1.1067 1.1081 1.5372 1.1239 1.1046 1.5363 1.1062 1.1187 1.5036 1.1109 1.1143 1.5074 1.1106 1.1112 1.3871 1.1025 1.1 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 1 1 14 2 3 3 3 8 8 17 3 3 3 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 4 4 12 5 5 13 3 3 3 33 33 34 1 3 3 3 4 4 4 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 16 16 16 16 16 16 37 7 16 16 14 36 36 15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 15 15 13 14 14 33 34 35 34 35 35 104.014 112.2607 111.7497 111.7409 113.7204 106.0543 117.6782 119.0211 109.4328 112.823 110.2822 109.277 108.8909 106.0252 109.6332 110.2506 112.6665 108.7627 109.3518 106.058 113.1442 109.2212 108.9764 108.4935 110.5217 106.2447 113.2995 108.8418 109.4014 110.2175 108.6449 106.1891 112.8885 108.3263 110.0516 109.0347 110.0933 106.2046 113.0714 109.8989 108.5601 109.602 109.5653 105.8858 110.8458 110.5114 109.4558 110.7013 109.5305 105.658 111.3025 110.1975 109.7226 109.8357 110.0156 105.6128 117.3057 119.3474 123.1863 113.018 124.9436 121.9709 108.8252 115.048 108.9743 108.3109 107.0041 108.3872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 1 1 36 36 2 2 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 31 31 32 32 4 4 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 4 4 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 14 14 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 14 36 8 17 18 8 17 18 9 19 20 9 19 20 33 34 35 33 34 35 12 15 12 15 13 14 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 4 15 4 15 4 15 5 14 5 14 5 14 5 13 5 13 103.4509 -125.6747 -136.189 101.9214 -16.4269 97.354 -24.5356 -142.8839 136.3174 16.6071 -101.6602 -97.2208 143.0689 24.8016 -174.8761 63.4081 -58.5208 58.3841 -63.3318 174.7393 -29.5727 154.8865 -154.4327 30.0265 -171.1097 11.8391 58.9857 -61.9686 -177.6376 -177.0182 62.0275 -53.6415 -61.6274 177.4183 61.7493 -61.3721 175.6351 60.0081 59.2452 -63.7476 -179.3746 174.6451 51.6524 -63.9746 66.963 -53.8853 -169.5969 -171.6716 67.4801 -48.2315 -55.5577 -176.406 67.8824 -65.086 172.0951 56.7158 57.1441 -65.6748 178.9458 173.1097 50.2908 -65.0885 -166.017 70.8685 -45.0932 -45.573 -168.6875 75.3508 70.5659 -52.5485 -168.5102 166.7351 44.627 -71.2553 -70.2812 167.6106 51.7283 45.4998 -76.6084 167.5093 -83.3913 91.9639 39.6135 -145.0314 155.729 -28.9158 101.9457 -80.9037 -135.7369 41.4138 -19.8939 157.2567 -16.3547 166.8449 168.3804 -8.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8901 LenP2D= 29483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00277 0.00297 0.00404 0.00456 0.00512 0.00778 0.00864 0.00931 0.01110 0.01438 0.01660 0.01995 0.02458 0.02902 0.03034 0.03206 0.03650 0.03737 0.03877 0.03987 0.04144 0.04373 0.04639 0.04812 0.04965 0.05119 0.05321 0.05508 0.05689 0.05961 0.06465 0.06868 0.07229 0.07351 0.08295 0.08462 0.08479 0.08622 0.09294 0.09341 0.09449 0.09598 0.09645 0.10585 0.12462 0.12498 0.12756 0.13092 0.13312 0.13897 0.15017 0.15859 0.15987 0.16003 0.16430 0.17301 0.17590 0.19899 0.20968 0.21790 0.22028 0.22447 0.23386 0.23742 0.24170 0.25417 0.27039 0.27635 0.28178 0.28969 0.29227 0.29635 0.30458 0.31164 0.31619 0.31764 0.32270 0.32305 0.32307 0.32428 0.32466 0.32489 0.32542 0.32556 0.32722 0.32773 0.32793 0.32964 0.33036 0.33075 0.33212 0.33407 0.33457 0.33507 0.34219 0.37281 0.37728 0.39876 0.43091 0.45802 0.52995 0.68407 1.36335 7.27129 RFO step: Lambda=-3.37900586D-07. 1 2 0.00125577 0.00000098 0.00000093 0.00000054 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 A68 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 2.75828 1.87499 2.67273 2.79267 2.79365 2.77839 2.52607 2.91721 2.54450 2.94067 2.11375 2.09018 2.93893 2.09056 2.11501 2.92327 2.09440 2.09716 2.92264 2.09682 2.09426 2.94730 2.08607 2.08866 2.94310 2.09130 2.08738 2.86533 2.09045 2.07842 2.87882 2.08923 2.08723 2.81119 2.08687 2.11585 2.08732 1.79435 2.04748 1.99220 1.99696 1.96613 2.47233 1.84192 2.05342 1.97066 1.95780 1.88508 1.89287 1.90360 1.84936 1.97207 1.88095 1.95727 1.90118 1.89443 1.85352 1.98333 1.91277 1.88769 1.88766 1.93429 1.85375 1.97793 1.88773 1.91012 1.93250 1.89856 1.85283 1.97270 1.87825 1.92224 1.90763 1.90012 1.88066 1.99229 1.92341 1.87387 1.88587 1.91801 1.86661 1.98144 1.89570 1.91038 1.89263 1.89633 1.88507 1.96889 1.92348 1.90524 1.92570 1.87274 1.86402 2.13178 2.00749 2.14350 1.97237 2.19738 2.11340 1.92682 1.97131 1.92372 1.88246 1.87388 1.88234 -3.10760 -0.06333 -2.47713 1.66086 -0.37078 1.40021 -0.74499 -2.77663 2.53110 0.42973 -1.60415 -1.34818 2.83362 0.79975 -2.94688 1.22717 -0.87962 0.90877 -1.20038 2.97603 0.00008 3.11157 -3.07891 0.03258 -3.09473 0.03772 0.84454 -1.26938 3.00005 3.02547 0.91155 -1.10221 -1.25122 2.91805 0.90430 -0.91211 -3.06169 1.21022 1.17767 -0.97190 -2.98318 -3.09453 1.03908 -0.97219 1.05746 -1.05055 -3.09617 -3.09781 1.07737 -0.96825 -1.07242 3.10276 1.05714 -1.21035 2.94713 0.92014 0.91437 -1.21134 3.04486 2.94404 0.81834 -1.20865 -2.89819 1.27822 -0.77615 -0.80696 -2.91374 1.31508 1.24308 -0.86370 -2.91806 2.82082 0.65987 -1.38215 -1.31613 2.80610 0.76408 0.71475 -1.44621 2.79496 -1.38563 1.78841 0.72288 -2.38626 2.76769 -0.34145 1.70406 -1.42888 -2.41940 0.73085 -0.39490 2.75534 -0.06197 3.06979 3.04930 -0.10213 0.00005 -0.00006 0.00003 0.00003 0.00005 0.00003 0.00003 0.00004 -0.00005 -0.00003 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00007 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00007 -0.00041 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00016 -0.00019 0.00003 0.00022 -0.00024 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00005 0.00002 0.00012 -0.00006 0.00005 -0.00003 0.00001 0.00001 0.00008 -0.00014 0.00001 0.00002 0.00001 -0.00001 0.00009 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00006 0.00002 0.00002 -0.00007 -0.00003 -0.00001 0.00007 0.00002 -0.00005 0.00010 -0.00002 -0.00004 0.00019 -0.00004 -0.00004 -0.00007 0.00001 -0.00003 0.00002 0.00004 -0.00005 -0.00008 -0.00011 -0.00013 0.00010 -0.00008 -0.00002 -0.00007 0.00002 0.00000 -0.00002 0.00006 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00007 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00017 -0.00011 0.00001 -0.00009 -0.00003 0.00001 -0.00005 -0.00007 0.00011 -0.00004 0.00004 0.00005 -0.00003 0.00001 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0.00081 -0.00023 -0.00077 0.00011 -0.00043 0.00012 -0.00003 0.00004 0.00015 0.00014 0.00009 0.00002 -0.00065 0.00005 -0.00012 -0.00002 -0.00002 -0.00025 0.00002 -0.00004 0.00016 0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00006 -0.00003 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00001 -0.00003 0.00011 0.00004 0.00000 0.00010 0.00001 0.00002 0.00001 0.00016 0.00009 0.00002 0.00000 -0.00007 -0.00004 -0.00001 -0.00032 -0.00009 -0.00009 0.00014 0.00006 0.00000 0.00000 -0.00018 0.00008 -0.00002 0.00000 0.00009 0.00004 0.00001 -0.00009 0.00012 -0.00012 0.00005 0.00004 0.00001 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00008 -0.00006 -0.00008 0.00020 -0.00014 0.00001 0.00013 -0.00015 0.00007 -0.00009 0.00007 -0.00004 -0.00009 0.00009 0.00020 -0.00007 -0.00013 0.00000 -0.00016 0.00022 0.00012 0.00000 -0.00025 0.00007 -0.00003 0.00012 -0.00010 0.00015 -0.00008 -0.00007 0.00005 -0.00008 0.00006 0.00002 -0.00007 0.00002 -0.00061 -0.00272 0.00019 0.00025 0.00023 0.00005 0.00011 0.00009 -0.00013 -0.00007 -0.00017 0.00001 0.00007 -0.00002 -0.00035 -0.00036 -0.00036 -0.00052 -0.00053 -0.00054 0.00039 -0.00009 0.00175 0.00127 -0.00057 0.00005 -0.00024 -0.00003 -0.00008 -0.00039 -0.00017 -0.00023 -0.00036 -0.00014 -0.00020 -0.00005 -0.00012 -0.00014 -0.00006 -0.00013 -0.00016 0.00004 -0.00004 -0.00006 0.00018 -0.00008 -0.00001 -0.00002 -0.00028 -0.00021 -0.00002 -0.00028 -0.00021 -0.00062 -0.00048 -0.00040 -0.00053 -0.00039 -0.00030 -0.00051 -0.00037 -0.00029 -0.00032 -0.00024 -0.00041 -0.00021 -0.00013 -0.00030 -0.00017 -0.00009 -0.00025 0.00023 0.00017 -0.00011 0.00005 0.00000 -0.00028 0.00000 -0.00006 -0.00034 0.00009 0.00060 0.00011 0.00061 -0.00001 0.00050 0.00175 0.00116 0.00192 0.00133 0.00187 0.00128 -0.00097 -0.00030 -0.00145 -0.00078 0.00025 -0.00009 0.00008 0.00011 0.00015 0.00010 0.00010 -0.00078 0.00005 -0.00010 -0.00002 -0.00003 -0.00016 -0.00003 -0.00002 0.00020 0.00004 0.00003 0.00011 0.00000 0.00006 -0.00013 -0.00007 0.00000 0.00002 0.00004 -0.00003 0.00006 -0.00001 -0.00007 0.00030 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00003 0.00020 0.00004 -0.00006 -0.00011 -0.00020 0.00006 -0.00010 -0.00034 -0.00017 -0.00007 0.00013 0.00004 0.00006 0.00003 -0.00022 0.00010 -0.00002 -0.00002 0.00013 0.00004 0.00002 -0.00017 0.00016 -0.00011 0.00007 0.00001 0.00004 0.00022 -0.00018 0.00003 -0.00013 -0.00001 0.00009 -0.00011 -0.00015 0.00031 -0.00019 0.00006 0.00017 -0.00019 0.00008 -0.00019 0.00015 -0.00004 0.00001 -0.00004 0.00041 -0.00007 -0.00038 0.00008 -0.00013 0.00023 0.00011 0.00003 -0.00031 0.00007 0.00003 0.00003 -0.00006 0.00005 -0.00002 -0.00003 0.00004 -0.00010 0.00008 0.00002 -0.00010 0.00006 -0.00025 -0.00435 0.00048 0.00061 0.00054 0.00069 0.00083 0.00075 -0.00085 -0.00076 -0.00086 -0.00105 -0.00096 -0.00105 -0.00062 -0.00060 -0.00066 -0.00047 -0.00046 -0.00052 -0.00031 -0.00044 0.00232 0.00218 -0.00018 -0.00006 0.00060 0.00084 0.00083 0.00041 0.00066 0.00064 0.00050 0.00074 0.00073 -0.00063 -0.00086 -0.00088 -0.00066 -0.00089 -0.00091 -0.00055 -0.00078 -0.00080 0.00005 -0.00032 -0.00024 -0.00023 -0.00060 -0.00052 -0.00023 -0.00060 -0.00052 -0.00069 -0.00042 -0.00032 -0.00034 -0.00007 0.00003 -0.00040 -0.00014 -0.00003 -0.00032 -0.00020 -0.00050 -0.00018 -0.00006 -0.00037 -0.00005 0.00007 -0.00023 0.00032 0.00020 -0.00008 0.00005 -0.00006 -0.00035 -0.00002 -0.00013 -0.00042 0.00036 0.00050 0.00025 0.00040 0.00010 0.00024 0.00205 0.00194 0.00227 0.00216 0.00220 0.00208 -0.00120 -0.00107 -0.00134 -0.00121 2.75852 1.87490 2.67282 2.79278 2.79380 2.77849 2.52617 2.91642 2.54455 2.94057 2.11373 2.09016 2.93878 2.09054 2.11499 2.92348 2.09444 2.09719 2.92275 2.09681 2.09432 2.94717 2.08601 2.08866 2.94312 2.09134 2.08735 2.86539 2.09044 2.07835 2.87912 2.08922 2.08719 2.81122 2.08689 2.11584 2.08735 1.79455 2.04752 1.99214 1.99685 1.96592 2.47239 1.84182 2.05308 1.97049 1.95772 1.88521 1.89291 1.90366 1.84938 1.97185 1.88104 1.95725 1.90116 1.89457 1.85356 1.98335 1.91260 1.88785 1.88755 1.93437 1.85376 1.97797 1.88795 1.90994 1.93253 1.89844 1.85282 1.97280 1.87814 1.92209 1.90794 1.89993 1.88071 1.99246 1.92322 1.87395 1.88568 1.91816 1.86657 1.98145 1.89566 1.91079 1.89255 1.89595 1.88515 1.96876 1.92371 1.90535 1.92573 1.87243 1.86410 2.13181 2.00752 2.14344 1.97242 2.19736 2.11337 1.92686 1.97120 1.92379 1.88247 1.87378 1.88240 -3.10786 -0.06768 -2.47665 1.66147 -0.37024 1.40090 -0.74416 -2.77587 2.53025 0.42896 -1.60500 -1.34923 2.83267 0.79870 -2.94749 1.22657 -0.88027 0.90829 -1.20083 2.97551 -0.00023 3.11113 -3.07659 0.03477 -3.09490 0.03766 0.84514 -1.26853 3.00088 3.02588 0.91221 -1.10156 -1.25072 2.91880 0.90502 -0.91274 -3.06255 1.20933 1.17702 -0.97280 -2.98409 -3.09507 1.03830 -0.97300 1.05751 -1.05087 -3.09641 -3.09803 1.07677 -0.96877 -1.07265 3.10216 1.05661 -1.21104 2.94671 0.91982 0.91403 -1.21141 3.04489 2.94364 0.81820 -1.20869 -2.89851 1.27802 -0.77665 -0.80714 -2.91380 1.31472 1.24303 -0.86363 -2.91829 2.82114 0.66007 -1.38224 -1.31607 2.80604 0.76374 0.71472 -1.44635 2.79454 -1.38528 1.78891 0.72313 -2.38586 2.76778 -0.34121 1.70610 -1.42695 -2.41712 0.73301 -0.39271 2.75743 -0.06317 3.06872 3.04796 -0.10333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000046 0.005822 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.047376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 4 37 5 6 7 16 14 36 15 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 15 33 34 35 1.4596 0.9922 1.4144 1.4778 1.4783 1.4703 1.3367 1.5437 1.3465 1.5561 1.1185 1.1061 1.5552 1.1063 1.1192 1.5469 1.1083 1.1098 1.5466 1.1096 1.1082 1.5596 1.1039 1.1053 1.5574 1.1067 1.1046 1.5163 1.1062 1.0999 1.5234 1.1056 1.1045 1.4876 1.1043 1.1197 1.1046 -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 = -0.0001|-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 = -0.0001|-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 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 4 6 6 7 1 1 14 2 3 3 3 8 8 17 3 3 3 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 4 4 12 5 5 13 3 3 3 33 33 34 1 3 3 3 4 4 4 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 16 16 16 16 16 16 37 7 16 16 14 36 36 15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 15 15 13 14 14 33 34 35 34 35 35 102.8086 117.3117 114.1447 114.4175 112.6507 141.6541 105.534 117.6522 112.9103 112.1735 108.007 108.4535 109.0685 105.9604 112.9912 107.7703 112.1434 108.9294 108.543 106.1991 113.6365 109.5936 108.1566 108.1549 110.8267 106.212 113.327 108.1589 109.4416 110.724 108.7797 106.1591 113.0274 107.616 110.1364 109.299 108.869 107.7537 114.1495 110.2031 107.3646 108.0524 109.8939 106.9489 113.5281 108.6157 109.4565 108.4394 108.6518 108.0064 112.8088 110.2075 109.1623 110.3345 107.3002 106.8007 122.1422 115.0208 122.8133 113.0083 125.9006 121.0889 110.3984 112.9475 110.2209 107.8569 107.3653 107.8501 -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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 1 1 36 36 2 2 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 31 31 32 32 4 4 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 4 4 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 14 14 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 36 8 17 18 8 17 18 9 19 20 9 19 20 33 34 35 33 34 35 12 15 12 15 13 14 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 4 15 4 15 4 15 5 14 5 14 5 14 5 13 5 -178.0525 -3.6283 -141.9293 95.1601 -21.2441 80.2259 -42.6847 -159.0889 145.0215 24.6215 -91.9108 -77.2453 162.3546 45.8223 -168.8436 70.3114 -50.3983 52.0685 -68.7765 170.5138 0.0045 178.2798 -176.4084 1.8669 -177.3147 2.1611 48.3887 -72.7298 171.8904 173.3464 52.2279 -63.1518 -71.6894 167.1921 51.8124 -52.2603 -175.4219 69.3404 67.4756 -55.686 -170.9236 -177.3034 59.535 -55.7026 60.5881 -60.1918 -177.3974 -177.4913 61.7288 -55.4768 -61.4451 177.7749 60.5694 -69.3481 168.858 52.72 52.3894 -69.4045 174.4575 168.6811 46.8872 -69.2508 -166.054 73.2364 -44.4699 -46.2354 -166.9451 75.3487 71.2233 -49.4863 -167.1926 161.6213 37.8075 -79.1915 -75.4085 160.7777 43.7788 40.9519 -82.8619 160.1392 -79.391 102.4686 41.4179 -136.7225 158.5768 -19.5636 97.6352 -81.869 -138.6212 41.8747 -22.6264 157.8695 -3.5504 175.8861 174.712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 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6.784606 6.046690 2.529864 5.875643 4.759643 3.807025 1.555217 4.758653 0.000000 3.202812 5.263704 2.978379 3.294354 4.824650 2.597079 4.027613 1.546930 4.530284 0.000000 5.571813 4.554950 3.006387 4.524581 3.333272 4.077217 2.591438 4.560711 1.546597 3.839234 0.000000 2.706282 4.389765 3.536162 2.498521 3.896720 3.133106 4.084377 2.590947 4.485386 1.559643 3.646560 0.000000 4.949785 3.714386 3.755634 3.792759 2.395273 4.386708 3.235000 4.780853 2.605458 3.917028 1.557420 3.098871 0.000000 2.328125 2.875979 4.432048 1.336740 2.524910 4.421479 4.739045 3.933753 4.642101 2.572864 3.398448 1.516268 2.621870 0.000000 3.694948 2.362438 4.557535 2.383693 1.346492 4.933859 4.444385 4.848083 3.931591 3.612912 2.566286 2.637564 1.523406 1.487618 0.000000 6.932399 7.749666 1.470262 6.624769 6.799093 2.474496 2.478741 3.226587 3.201713 3.808948 3.821789 4.739723 4.919631 5.558851 5.681865 0.000000 6.528054 8.234746 2.163985 6.583526 7.368996 1.118548 3.112970 2.185092 4.540790 3.538943 5.046771 4.170463 5.431054 5.516021 6.045977 2.662077 0.000000 5.495350 6.887016 2.101895 5.366671 5.979971 1.106078 2.548822 2.183938 3.858819 2.934318 4.107442 2.890886 4.048358 4.197812 4.648399 3.377136 1.776218 0.000000 6.372906 6.517566 2.099431 5.753171 5.306558 2.557181 1.106278 3.819306 2.181473 4.023987 2.890784 3.705030 2.959396 4.421021 4.159023 3.385963 3.211105 2.097847 0.000000 7.751767 7.829258 2.164585 7.153793 6.581349 3.088217 1.119217 4.522036 2.185965 5.000486 3.538622 5.131732 4.232885 5.850541 5.523885 2.687483 3.312391 3.146207 1.779700 0.000000 5.083308 7.384683 2.892194 5.422627 6.865862 2.192403 4.327017 1.108309 5.238883 2.165585 5.101285 3.528670 5.573831 4.725100 5.628136 3.059870 2.462867 3.090631 4.584797 4.940078 0.000000 4.523596 7.184790 3.456002 5.026622 6.703288 2.174726 4.580941 1.109772 5.661251 2.201212 5.460948 2.867657 5.444864 4.328174 5.404612 4.208418 2.513317 2.442199 4.402310 5.250512 1.773904 0.000000 7.473115 6.342158 3.459317 6.464319 4.965632 4.607636 2.173820 5.672027 1.109587 5.448449 2.199471 5.166939 2.816797 5.220878 4.299307 4.175174 5.283589 4.455735 2.463717 2.489368 6.237595 6.489175 0.000000 7.448044 6.682471 2.863246 6.565763 5.456243 4.305716 2.189573 5.211115 1.108234 5.045724 2.173411 5.273972 3.535391 5.411447 4.730474 2.995337 4.910333 4.588780 3.091747 2.483312 5.478997 6.204126 1.773083 0.000000 3.753978 5.066982 2.619295 3.511343 4.519260 2.814725 3.643287 2.155270 3.863852 1.103902 3.107270 2.188405 3.556328 2.722901 3.393528 3.252742 3.784197 3.318422 3.892299 4.632504 2.474480 3.089045 4.863715 4.224942 0.000000 2.685935 5.376381 3.999190 3.170834 5.222347 3.545994 5.114914 2.189023 5.541135 1.105271 4.716072 2.183828 4.758570 2.907396 4.157643 4.634773 4.356717 3.920923 5.126854 6.075322 2.472379 2.546888 6.476862 5.987906 1.784463 0.000000 6.074947 4.429707 3.967040 4.900390 3.253194 5.123253 3.536050 5.516002 2.190631 4.666930 1.106670 4.512980 2.172208 3.968524 2.922213 4.541975 6.071492 5.209393 3.918559 4.353426 5.959489 6.450732 2.605074 2.431835 3.822408 5.417265 0.000000 4.970240 4.598012 2.569597 4.105072 3.608504 3.570149 2.745461 3.773161 2.152165 2.972452 1.104594 3.148922 2.194644 3.056536 2.686529 3.264075 4.564875 3.828234 3.166660 3.756777 4.193511 4.745142 3.084537 2.532791 2.095121 3.784540 1.776954 0.000000 2.420563 4.846378 4.383925 2.691397 4.566401 3.661364 4.965897 2.933368 5.510627 2.181216 4.726150 1.106219 4.021650 2.140997 3.422884 5.581594 4.556181 3.294396 4.456179 5.949834 3.884142 2.781344 6.134968 6.331263 3.082209 2.433561 5.587701 4.254432 0.000000 3.744145 4.819510 3.032253 3.348927 4.037108 2.674348 3.283979 2.720592 3.831581 2.187447 3.271564 1.099855 2.633832 2.139030 2.710152 4.414371 3.710611 2.148247 2.720269 4.289561 3.762221 3.031513 4.393070 4.738105 2.619598 3.081999 4.268361 3.026737 1.784827 0.000000 5.037674 4.456867 3.414563 4.093478 3.234611 3.786576 2.815874 4.356838 2.714747 3.764561 2.199401 2.799012 1.105571 2.809006 2.171081 4.761485 4.776856 3.229911 2.206646 3.776162 5.270351 4.885567 2.868907 3.785132 3.649410 4.707237 3.074710 2.692123 3.597551 2.003024 0.000000 5.771112 3.833955 4.656889 4.501869 2.427138 5.359959 3.874134 5.861231 3.007363 5.017041 2.185131 4.114998 1.104514 3.476844 2.131071 5.769605 6.357116 4.942621 3.559258 4.724084 6.659735 6.499744 2.821521 3.893147 4.637089 5.833744 2.393988 3.078420 4.953047 3.605403 1.774303 0.000000 7.291751 7.618528 2.124391 6.810939 6.631855 3.417418 2.693133 4.092112 2.860311 4.350958 3.501993 5.216199 4.843365 5.768854 5.664883 1.104324 3.733173 4.210267 3.747403 2.881722 3.925956 5.140627 3.831174 2.312532 3.560495 5.146971 3.991760 3.037725 6.170880 4.914357 4.901717 5.581566 0.000000 7.888196 8.780733 2.167712 7.632436 7.776119 2.872512 2.865335 3.853690 3.802447 4.713933 4.706530 5.591842 5.751599 6.525905 6.636516 1.119661 2.628974 3.711029 3.730571 2.632042 3.640348 4.680049 4.611310 3.544471 4.292376 5.541618 5.435335 4.288872 6.349988 5.151899 5.465605 6.534579 1.797631 0.000000 6.628948 7.859228 2.122350 6.507405 7.073442 2.673095 3.421369 2.886981 4.087246 3.510339 4.395352 4.734308 5.449059 5.597046 5.951802 1.104563 2.812706 3.733267 4.209524 3.750342 2.375079 3.866899 5.127998 3.882389 3.000758 4.125823 5.072940 3.604581 5.493159 4.646457 5.342223 6.392684 1.779808 1.797745 0.000000 2.836882 1.051788 6.508579 1.543720 2.014558 6.676161 6.691177 6.089836 6.187194 4.599143 4.701848 3.769555 3.893837 2.296786 2.383869 7.486899 7.777411 6.482793 6.436333 7.798603 6.736211 6.470158 6.619512 6.839302 4.549460 4.565597 4.762079 4.527605 4.099598 4.392861 4.484668 4.272659 7.475142 8.527991 7.478189 0.000000 0.992201 3.937946 6.933893 1.938320 4.672007 6.564798 7.605905 5.437517 7.625971 4.127751 6.332746 3.684305 5.693313 3.107889 4.319938 7.824688 7.497682 6.487422 7.320954 8.697075 5.940953 5.434486 8.296332 8.259922 4.600030 3.497403 6.722241 5.747473 3.371560 4.705385 5.873776 6.430066 8.132768 8.804664 7.478340 2.890952 0.000000 0.7375177 0.3608474 0.2628840 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8905 LenP2D= 29409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.004693864829 -745.115785241875 -0.111091377047 -745.184753586881 -0.068968345006 -743.548443619941 1.636309966940 -745.155845688214 -1.607402068273 -745.309520333684 -0.153674645470 -745.318551832841 -0.009031499157 -745.323339868172 -0.004788035330 -745.324858944810 -0.001519076638 -745.324887521497 -0.000028576686 -745.324890411574 -0.000002890078 -745.325000122542 -0.000109710967 -745.325000459429 -0.000000336888 -745.325000339032 0.000000120397 -745.325000475597 -0.000000136565 -745.325000516064 -0.000000040467 -745.325000516608 -0.000000000543 -745.325000516686 -0.000000000078 -745.325000516664 0.000000000022 -745.325000516677 -0.000000000013 -745.325000517 20 7.423393005650e+02 -4.151914161235e+03 1.457512162394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00786205e+00 -1.47553291e+00 8.68368589e-03 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 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 1 1 1 1 0.004070248 -0.051597356 0.009205913 -0.115723619 -0.049957243 0.045261227 0.012493844 -0.000709551 -0.022643417 -0.002475364 0.026010514 -0.013288344 0.101461244 0.053701564 -0.043516772 -0.004959773 -0.001973749 0.005380887 -0.004772002 0.003543531 0.004993062 0.004657141 -0.007356720 0.001523320 0.004928085 0.006428877 0.001950656 0.004892438 0.006432862 0.012402937 0.002390096 -0.003305225 0.008884672 -0.000348551 -0.002520803 -0.014067711 -0.000983500 0.000581537 -0.010152246 -0.013947982 -0.011121986 0.008454674 0.008952318 0.018571880 -0.005672299 -0.014396341 0.000844082 0.010691047 0.002730284 0.000312699 0.000133840 0.003182553 0.000669798 0.004239221 0.003353745 -0.001068612 0.004727199 0.003013050 -0.000926654 0.000174075 0.000811042 0.000772452 -0.000609458 -0.000927334 -0.002896629 -0.001680994 -0.000538543 0.002559872 -0.001354716 0.001524042 -0.000452962 -0.000416424 -0.000269625 -0.017469528 -0.005876764 -0.001737931 -0.002425717 0.000868254 -0.001228319 0.001280020 -0.000736057 0.001473719 0.014522033 -0.004107367 -0.000441697 0.003043027 0.003075127 -0.005315258 -0.001292638 0.006625998 -0.000160079 0.002414999 0.002243687 -0.002768624 -0.003362482 0.002840848 0.000964304 0.001263301 0.000849292 0.005807335 -0.000075055 -0.008546578 0.000837486 -0.001857433 0.001067968 0.011298202 0.013165799 0.010251611 -0.007846633 0.004251495 -0.013176369 0.115723619 0.019207886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.377119384367 -745.377158034232 -0.000038649865 -745.377155250414 0.000002783818 -745.377158752312 -0.000003501898 -745.377159064732 -0.000000312420 -745.377159093411 -0.000000028679 -745.377159096432 -0.000000003021 -745.377159096615 -0.000000000183 -745.377159096727 -0.000000000112 -745.377159096715 0.000000000012 -745.377159097 10 7.417384891573e+02 -4.134160336519e+03 1.449081759943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822499 -18.778631 -14.070508 -14.046616 -13.987494 -9.969058 -9.943517 -9.923518 -9.921859 -9.913791 -9.910548 -9.900079 -9.897325 -9.896075 -9.892814 -9.887111 -1.002826 -0.976627 -0.836660 -0.825174 -0.773336 -0.725068 -0.711903 -0.666575 -0.656054 -0.628467 -0.590074 -0.585899 -0.552423 -0.520266 -0.502363 -0.499768 -0.479829 -0.454008 -0.438541 -0.424627 -0.415751 -0.405383 -0.399722 -0.393206 -0.388774 -0.374688 -0.363569 -0.358684 -0.351201 -0.349498 -0.338748 -0.333025 -0.325770 -0.318615 -0.315724 -0.299835 -0.298785 -0.292612 -0.291328 -0.286135 -0.271027 -0.269384 -0.248599 -0.203945 -0.200467 -0.158838 -0.092909 -0.004042 0.010982 0.048276 0.054200 0.074267 0.074915 0.089094 0.093910 0.096622 0.105698 0.113500 0.119003 0.128359 0.128981 0.136047 0.143962 0.147729 0.152717 0.155574 0.163552 0.168629 0.171195 0.183922 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22.692737 31.459970 31.502891 31.531054 41.435462 41.503438 29.118084 29.116732 22.046986 22.047730 22.049863 15.954618 15.954116 15.959119 15.959191 15.957746 15.955897 15.956580 15.958011 15.957934 15.957949 15.957796 2.462897 2.455016 1.730571 2.128170 2.103919 1.403348 1.501583 1.525113 1.594456 1.481165 1.541402 1.662400 1.411929 1.601277 1.523282 1.388556 1.708222 1.342047 1.083283 1.370760 1.167019 1.102818 1.410400 1.204339 1.383830 1.244396 1.312874 1.203849 1.334905 1.248440 1.443857 1.372902 1.630670 1.540685 1.337888 1.472723 1.215097 1.336597 1.417507 1.250983 1.405573 1.808449 1.934189 2.363538 2.103105 1.694861 2.120135 2.630717 1.988929 1.859073 1.536152 1.561106 2.018528 1.295038 1.010353 1.269452 1.213119 1.099045 1.255047 1.196964 1.239302 1.415509 1.027400 1.257962 1.266650 1.178440 1.322478 1.164962 1.210282 1.636904 1.309039 1.351081 1.632063 1.745204 1.637531 1.405624 1.333161 1.583056 1.431314 1.355194 1.454386 1.497866 1.187274 1.240249 1.404505 2.020169 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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 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 H H H H -0.397239 -0.269942 -0.110163 -0.328694 0.019503 -0.356568 -0.353242 -0.402860 -0.399266 -0.339817 -0.364998 -0.569313 -0.508900 0.380233 -0.042510 -0.657378 0.200422 0.195017 0.193475 0.198249 0.213796 0.190389 0.192113 0.207840 0.225569 0.189962 0.221460 0.201465 0.259324 0.214995 0.178249 0.235990 0.233287 0.205762 0.228714 0.347735 0.367342 0.00000 -9.96906 -9.94352 -9.92352 -9.92186 -9.91379 -9.91055 -9.90008 -9.89732 -9.89608 -9.89281 -9.88711 -1.00283 -0.97663 -0.83666 -0.82517 -0.77334 -0.72507 -0.71190 -0.66657 -0.65605 -0.62847 -0.59007 -0.58590 -0.55242 -0.52027 -0.50236 -0.49977 -0.47983 -0.45401 -0.43854 -0.42463 -0.41575 -0.40538 -0.39972 -0.39321 -0.38877 -0.37469 -0.36357 -0.35868 -0.35120 -0.34950 -0.33875 -0.33302 -0.32577 -0.31861 -0.31572 -0.29984 -0.29878 -0.29261 -0.29133 -0.28614 -0.27103 -0.26938 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82250 -18.77863 -14.07051 -14.04662 -13.98749 -9.96906 -9.94352 -9.92352 -9.92186 -9.91379 -9.91055 -9.90008 -9.89732 -9.89608 -9.89281 -9.88711 -1.00283 -0.97663 -0.83666 -0.82517 -0.77334 -0.72507 -0.71190 -0.66657 -0.65605 -0.62847 -0.59007 -0.58590 -0.55242 -0.52027 -0.50236 -0.49977 -0.47983 -0.45401 -0.43854 -0.42463 -0.41575 -0.40538 -0.39972 -0.39321 -0.38877 -0.37469 -0.36357 -0.35868 -0.35120 -0.34950 -0.33875 -0.33302 -0.32577 -0.31861 -0.31572 -0.29984 -0.29878 -0.29261 -0.29133 -0.28614 -0.27103 -0.26938 -0.24860 -0.20394 -0.20047 -0.15884 -0.09291 -0.00404 0.01098 0.04828 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85921 0.96663 0.93344 1.14709 0.91615 1.31189 0.35086 0.26765 0.51477 1.13254 0.85915 0.96934 0.91582 1.05329 1.10477 1.21383 0.37475 0.26611 0.49313 1.15926 0.83112 0.81787 0.71856 1.16639 0.89756 0.98038 0.34850 0.05931 0.13282 1.16002 0.83003 0.89564 0.85658 1.08424 0.76193 0.97104 0.27725 0.09852 0.33810 1.16029 0.82966 0.93616 0.82277 0.80518 1.10575 0.82719 0.04582 0.24334 0.23170 1.17436 0.81423 0.73261 0.62009 0.92067 0.82176 0.87578 0.19631 0.05640 0.14284 1.17437 0.81422 0.73319 0.61743 0.92392 0.81667 0.87604 0.19740 0.04902 0.14048 1.17433 0.81418 0.72528 0.62592 0.86172 0.88160 0.90358 0.09412 0.16039 0.18142 1.17432 0.81419 0.72550 0.62681 0.86664 0.88017 0.90174 0.09343 0.16232 0.17752 1.17430 0.81420 0.72448 0.64124 0.85602 0.92347 0.87215 0.06564 0.14335 0.14341 1.17430 0.81419 0.72426 0.63842 0.84894 0.93161 0.87250 0.05365 0.16500 0.14302 1.17422 0.81414 0.72290 0.68023 0.87326 0.92209 0.89492 0.09342 0.13289 0.16320 1.17425 0.81415 0.72194 0.69525 0.87079 0.91568 0.88926 0.07350 0.19187 0.14565 1.17450 0.81384 0.77471 0.35878 0.85862 0.90399 0.76627 -0.05987 -0.05410 0.13979 1.17439 0.81391 0.76406 0.40693 0.87620 0.86264 0.82454 -0.03546 0.13671 0.22310 1.17428 0.81435 0.73303 0.69710 0.86782 0.94980 0.86228 0.16559 0.23008 0.14905 0.51318 0.29325 0.51861 0.28194 0.51863 0.28734 0.51294 0.29456 0.51499 0.27274 0.51226 0.28540 0.51228 0.28537 0.51509 0.27654 0.51269 0.27066 0.51292 0.25832 0.51347 0.26470 0.51322 0.26719 0.50788 0.25623 0.51700 0.26431 0.51577 0.29509 0.51013 0.24795 0.51462 0.25414 0.50895 0.29379 0.51471 0.25679 0.44697 0.18477 0.48286 0.14616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H -0.400221 -0.382723 -0.111780 -0.273330 -0.007868 -0.355047 -0.342744 -0.422531 -0.422637 -0.358241 -0.365895 -0.471287 -0.492350 0.323481 -0.047017 -0.643374 0.193564 0.199443 0.194034 0.192494 0.212271 0.202343 0.202352 0.208374 0.216649 0.228753 0.221831 0.219584 0.235891 0.218687 0.189139 0.241919 0.231237 0.197259 0.228493 0.368263 0.370983 0.00000 1.55500541e+00 -1.39619021e+00 -2.79943016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9524 -3.5488 -0.7115 5.3593 -103.2008 -97.5885 -96.5767 17.0207 0.5083 -3.0662 -4.0788 1.5335 2.5453 17.0207 0.5083 -3.0662 2.5067 -5.6546 -7.1322 -8.4256 -71.5144 4.0746 -8.2352 2.3564 0.8271 13.5463 -3504.4065 -1670.8987 -359.1273 303.3625 41.1471 93.1842 -17.8193 37.9489 6.6674 -816.9159 -629.8226 -331.2169 -55.6456 -4.0140 5.5823 0 -745.3771591 3.779E-9 4.124E-5 -3.0324947,1.1401351,1.8923596,12.6544496,0.3779254,-2.2796712 C01 [X(C11H21N3O2)] 1.5550054 -1.3961902 -0.279943 @ -0.000047813 -0.000041802 0.000005612 0.000053339 -0.000145809 0.000013232 -0.000026669 -0.000015908 0.000043083 -0.000066413 0.000075147 0.000107980 -0.000012758 0.000101613 -0.000000461 -0.000024375 -0.000055397 -0.000031736 0.000003284 0.000095046 -0.000016281 0.000052057 0.000019776 -0.000042750 0.000020188 -0.000056495 -0.000069048 -0.000097330 0.000091403 0.000022291 -0.000016097 -0.000061647 -0.000018127 0.000076273 -0.000066991 0.000006323 0.000137949 0.000079988 -0.000042637 0.000059302 -0.000069764 -0.000028560 -0.000086014 0.000002769 0.000025701 0.000031505 0.000000927 0.000001461 -0.000006991 0.000014641 0.000011898 0.000002478 -0.000009491 -0.000000495 -0.000002649 0.000003297 0.000002821 -0.000001637 -0.000018233 -0.000002419 0.000004540 0.000012016 0.000027994 0.000000985 -0.000011188 0.000006675 0.000000063 0.000002578 0.000001486 0.000006422 -0.000003877 0.000012160 0.000026584 -0.000004711 0.000014511 -0.000007959 -0.000011113 -0.000011705 -0.000007334 0.000017736 -0.000004267 -0.000006219 -0.000010113 0.000018766 -0.000009987 0.000003310 0.000015588 -0.000038409 0.000017129 -0.000008066 -0.000022985 -0.000001294 -0.000012366 -0.000026331 -0.000018600 0.000010302 -0.000000071 0.000004324 0.000009840 -0.000005481 0.000001562 -0.000005602 -0.000003315 0.000003086 0.000017556 -0.000012214 0.000056862 -0.000064160 0.000054082 -0.000000777 -0.000016598 206.13659999999993 AuxInfo=1/0/N:16,10,11,8,9,12,13,6,7,14,15,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:10.3,11.3,12.2,13.2/rA:37OONN2N2CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s4s12;s5s13s14;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000264820 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,10,11,8,9,12,13,6,7,14,15,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:10.3,11.3,12.2,13.2/rA:37OONN2N2CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s4s12;s5s13s14;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26263.inp" -scrdir="/scratch/" chk=000264820-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 000264820 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000056 0.026734 0.009181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.967982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.9629534732 202 468 202 62 62 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,10,11,8,9,12,13,6,7,14,15,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:10.3,11.3,12.2,13.2/rA:37OONN2N2CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s4s12;s5s13s14;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.863923 0.000000 5.991100 6.775606 0.000000 1.459619 2.493307 5.614732 0.000000 4.300907 1.414350 5.771802 2.845994 0.000000 5.586638 7.117594 1.477817 5.524713 6.257708 0.000000 6.671211 6.756163 1.478336 6.038799 5.547177 2.524727 0.000000 4.503847 6.720707 2.529026 4.755534 6.143110 1.556133 3.791116 0.000000 6.784606 6.046690 2.529864 5.875642 4.759643 3.807024 1.555217 4.758652 0.000000 3.202812 5.263704 2.978379 3.294354 4.824650 2.597079 4.027613 1.546931 4.530283 0.000000 5.571813 4.554949 3.006387 4.524580 3.333272 4.077217 2.591438 4.560711 1.546596 3.839234 0.000000 2.706282 4.389764 3.536162 2.498521 3.896721 3.133106 4.084377 2.590947 4.485385 1.559642 3.646559 0.000000 4.949786 3.714386 3.755634 3.792759 2.395274 4.386708 3.234999 4.780853 2.605457 3.917028 1.557420 3.098871 0.000000 2.328125 2.875979 4.432048 1.336740 2.524911 4.421479 4.739045 3.933753 4.642100 2.572864 3.398449 1.516267 2.621871 0.000000 3.694948 2.362438 4.557535 2.383692 1.346493 4.933859 4.444385 4.848083 3.931590 3.612911 2.566286 2.637563 1.523406 1.487618 0.000000 6.932398 7.749666 1.470262 6.624769 6.799093 2.474495 2.478740 3.226586 3.201713 3.808947 3.821789 4.739722 4.919631 5.558850 5.681865 0.000000 6.528054 8.234746 2.163985 6.583526 7.368996 1.118549 3.112970 2.185092 4.540791 3.538944 5.046772 4.170463 5.431054 5.516021 6.045977 2.662077 0.000000 5.495350 6.887016 2.101894 5.366671 5.979971 1.106078 2.548822 2.183938 3.858819 2.934317 4.107442 2.890885 4.048358 4.197811 4.648399 3.377136 1.776219 0.000000 6.372906 6.517566 2.099432 5.753171 5.306558 2.557181 1.106278 3.819307 2.181473 4.023987 2.890784 3.705030 2.959395 4.421021 4.159022 3.385963 3.211106 2.097848 0.000000 7.751767 7.829258 2.164585 7.153793 6.581350 3.088216 1.119217 4.522036 2.185965 5.000486 3.538622 5.131732 4.232885 5.850541 5.523885 2.687483 3.312392 3.146207 1.779701 0.000000 5.083308 7.384682 2.892194 5.422626 6.865862 2.192403 4.327017 1.108309 5.238883 2.165585 5.101285 3.528670 5.573831 4.725099 5.628136 3.059870 2.462867 3.090631 4.584798 4.940078 0.000000 4.523596 7.184790 3.456001 5.026622 6.703288 2.174726 4.580940 1.109772 5.661251 2.201213 5.460948 2.867657 5.444864 4.328174 5.404612 4.208417 2.513316 2.442199 4.402310 5.250511 1.773904 0.000000 7.473115 6.342158 3.459317 6.464318 4.965632 4.607636 2.173821 5.672027 1.109587 5.448449 2.199471 5.166939 2.816796 5.220878 4.299307 4.175175 5.283590 4.455735 2.463718 2.489369 6.237595 6.489175 0.000000 7.448044 6.682470 2.863247 6.565762 5.456243 4.305715 2.189573 5.211115 1.108234 5.045724 2.173411 5.273972 3.535390 5.411447 4.730474 2.995337 4.910334 4.588780 3.091747 2.483312 5.478997 6.204125 1.773082 0.000000 3.753978 5.066981 2.619295 3.511343 4.519261 2.814725 3.643287 2.155270 3.863852 1.103901 3.107271 2.188405 3.556328 2.722901 3.393528 3.252742 3.784198 3.318422 3.892300 4.632504 2.474480 3.089044 4.863716 4.224942 0.000000 2.685935 5.376381 3.999190 3.170834 5.222348 3.545994 5.114913 2.189023 5.541134 1.105271 4.716072 2.183827 4.758570 2.907396 4.157643 4.634772 4.356717 3.920922 5.126854 6.075321 2.472379 2.546888 6.476862 5.987906 1.784463 0.000000 6.074947 4.429706 3.967040 4.900388 3.253194 5.123253 3.536050 5.516001 2.190631 4.666930 1.106670 4.512979 2.172207 3.968524 2.922213 4.541975 6.071493 5.209393 3.918558 4.353426 5.959489 6.450731 2.605074 2.431835 3.822407 5.417265 0.000000 4.970241 4.598012 2.569598 4.105072 3.608506 3.570149 2.745462 3.773161 2.152165 2.972452 1.104595 3.148922 2.194645 3.056537 2.686530 3.264074 4.564875 3.828234 3.166661 3.756777 4.193511 4.745142 3.084537 2.532790 2.095121 3.784540 1.776954 0.000000 2.420563 4.846379 4.383924 2.691397 4.566402 3.661364 4.965896 2.933368 5.510626 2.181216 4.726150 1.106219 4.021650 2.140997 3.422884 5.581594 4.556181 3.294395 4.456179 5.949833 3.884142 2.781344 6.134968 6.331262 3.082209 2.433562 5.587700 4.254433 0.000000 3.744144 4.819510 3.032253 3.348926 4.037108 2.674349 3.283980 2.720592 3.831581 2.187446 3.271564 1.099855 2.633833 2.139029 2.710151 4.414371 3.710612 2.148247 2.720270 4.289562 3.762221 3.031513 4.393071 4.738105 2.619598 3.081999 4.268360 3.026738 1.784827 0.000000 5.037674 4.456868 3.414563 4.093478 3.234611 3.786576 2.815873 4.356837 2.714746 3.764560 2.199401 2.799012 1.105571 2.809006 2.171081 4.761485 4.776856 3.229911 2.206645 3.776162 5.270351 4.885566 2.868907 3.785131 3.649410 4.707237 3.074710 2.692123 3.597550 2.003024 0.000000 5.771112 3.833954 4.656889 4.501868 2.427137 5.359959 3.874134 5.861231 3.007363 5.017040 2.185131 4.114997 1.104513 3.476844 2.131071 5.769605 6.357116 4.942621 3.559258 4.724085 6.659735 6.499743 2.821522 3.893147 4.637089 5.833743 2.393987 3.078420 4.953046 3.605403 1.774304 0.000000 7.291751 7.618528 2.124391 6.810938 6.631856 3.417418 2.693133 4.092112 2.860311 4.350958 3.501993 5.216199 4.843365 5.768854 5.664883 1.104325 3.733174 4.210267 3.747404 2.881722 3.925957 5.140627 3.831174 2.312532 3.560496 5.146971 3.991760 3.037724 6.170880 4.914358 4.901717 5.581566 0.000000 7.888196 8.780732 2.167711 7.632435 7.776119 2.872511 2.865335 3.853689 3.802446 4.713932 4.706530 5.591841 5.751598 6.525905 6.636515 1.119661 2.628974 3.711029 3.730571 2.632041 3.640348 4.680048 4.611310 3.544471 4.292376 5.541617 5.435335 4.288871 6.349987 5.151899 5.465604 6.534579 1.797631 0.000000 6.628948 7.859228 2.122350 6.507405 7.073443 2.673094 3.421369 2.886981 4.087246 3.510339 4.395352 4.734308 5.449059 5.597046 5.951802 1.104563 2.812706 3.733267 4.209525 3.750342 2.375079 3.866899 5.127999 3.882390 3.000758 4.125822 5.072941 3.604581 5.493159 4.646458 5.342223 6.392684 1.779809 1.797745 0.000000 2.836882 1.051788 6.508579 1.543720 2.014558 6.676161 6.691177 6.089837 6.187194 4.599143 4.701848 3.769555 3.893837 2.296786 2.383869 7.486899 7.777411 6.482793 6.436333 7.798604 6.736211 6.470159 6.619512 6.839302 4.549460 4.565598 4.762079 4.527605 4.099599 4.392860 4.484668 4.272658 7.475142 8.527991 7.478189 0.000000 0.992201 3.937946 6.933893 1.938320 4.672008 6.564798 7.605904 5.437516 7.625971 4.127751 6.332746 3.684305 5.693313 3.107889 4.319937 7.824687 7.497682 6.487421 7.320954 8.697074 5.940952 5.434486 8.296331 8.259922 4.600029 3.497403 6.722240 5.747473 3.371560 4.705384 5.873775 6.430065 8.132768 8.804663 7.478340 2.890952 0.000000 C11H21N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,10,11,8,9,12,13,6,7,14,15,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:10.3,11.3,12.2,13.2/rA:37OONN2N2CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s4s12;s5s13s14;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7375177 0.3608474 0.2628840 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= 9591 NPrTT= 47985 LenC2= 8905 LenP2D= 29409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.069260416208 -745.092092757558 -0.022832341350 -745.106388303048 -0.014295545491 -743.695248054488 1.411140248560 -745.345927680149 -1.650679625661 -745.360378091062 -0.014450410913 -745.375802619664 -0.015424528601 -745.376846751955 -0.001044132292 -745.376981080322 -0.000134328367 -745.377030952659 -0.000049872336 -745.377034683396 -0.000003730737 -745.377037830493 -0.000003147097 -745.377163591770 -0.000125761277 -745.377163985650 -0.000000393880 -745.377163890485 0.000000095165 -745.377164047611 -0.000000157126 -745.377164103540 -0.000000055929 -745.377164106001 -0.000000002460 -745.377164106207 -0.000000000206 -745.377164106244 -0.000000000038 -745.377164106233 0.000000000011 -745.377164106 21 7.417384269135e+02 -4.134160313128e+03 1.449081768635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390128. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.39D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.94D+02 3.61D+00. 111 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 4.06D-01 8.75D-02. 111 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.24D-04 1.24D-03. 52 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.37D-08 9.94D-06. 5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.25D-12 7.81D-08. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 4.36D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.064 1.428 169.980 8.387 0.873 105.562 297.016 -9.718 333.381 29.712 0.471 187.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.800S Mon Mar 5 23:42:13 2018 -18.82250 -18.77863 -14.07051 -14.04661 -13.98750 -9.96906 -9.94351 -9.92352 -9.92187 -9.91379 -9.91055 -9.90008 -9.89733 -9.89608 -9.89282 -9.88711 -1.00282 -0.97662 -0.83666 -0.82517 -0.77333 -0.72507 -0.71190 -0.66657 -0.65605 -0.62847 -0.59007 -0.58590 -0.55242 -0.52027 -0.50236 -0.49977 -0.47983 -0.45401 -0.43854 -0.42463 -0.41575 -0.40538 -0.39972 -0.39321 -0.38877 -0.37469 -0.36357 -0.35868 -0.35120 -0.34950 -0.33875 -0.33303 -0.32577 -0.31862 -0.31573 -0.29984 -0.29878 -0.29261 -0.29133 -0.28614 -0.27103 -0.26938 -0.24860 -0.20394 -0.20047 -0.15884 -0.09291 -0.00404 0.01098 0.04827 0.05420 0.07427 0.07492 0.08909 0.09390 0.09662 0.10570 0.11350 0.11901 0.12836 0.12898 0.13604 0.14397 0.14773 0.15272 0.15557 0.16355 0.16863 0.17119 0.18392 0.18482 0.19416 0.20388 0.21298 0.21375 0.21557 0.22199 0.22542 0.22732 0.25006 0.25264 0.26108 0.26942 0.27151 0.27974 0.29697 0.30041 0.31286 0.31979 0.33024 0.34048 0.34416 0.35144 0.36004 0.36090 0.36758 0.37746 0.38538 0.41060 0.41692 0.41987 0.42935 0.43818 0.44416 0.45509 0.46038 0.46634 0.47584 0.48290 0.48690 0.50161 0.51173 0.52462 0.54197 0.55142 0.57030 0.58013 0.58336 0.60162 0.62248 0.63244 0.65304 0.67529 0.68361 0.70615 0.73430 0.75654 0.79646 0.81797 0.84270 0.84537 0.85267 0.86322 0.89605 0.91682 0.92454 0.95888 0.96746 0.97642 0.98725 1.00367 1.01533 1.03694 1.05793 1.06132 1.07968 1.08199 1.10166 1.11037 1.12572 1.14137 1.14650 1.15603 1.17381 1.17829 1.19931 1.23063 1.26696 1.28850 1.32909 1.34699 1.37582 1.39506 1.40844 1.43958 1.48138 1.53377 1.57125 1.61141 1.67633 22.40599 22.50366 22.55603 22.56915 22.62150 22.62341 22.65634 22.65855 22.67267 22.68742 22.69274 31.45997 31.50289 31.53105 41.43546 41.50344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H -0.400210 -0.382723 -0.111711 -0.273302 -0.007858 -0.354891 -0.343234 -0.422658 -0.422414 -0.358035 -0.365973 -0.471302 -0.492347 0.323338 -0.047001 -0.643322 0.193542 0.199419 0.194170 0.192541 0.212279 0.202343 0.202326 0.208351 0.216603 0.228748 0.221840 0.219591 0.235894 0.218711 0.189159 0.241926 0.231226 0.197240 0.228491 0.368263 0.370982 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 -0.029228 -0.014460 -0.111711 -0.273302 -0.007858 0.038070 0.043477 -0.008036 -0.011737 0.087316 0.075458 -0.016697 -0.061262 0.323338 -0.047001 0.013635 0.00000 -1.50466581e+00 1.45591985e+00 -2.49677689e-01 1.80064315e+02 1.42809721e+00 1.69979636e+02 8.38701032e+00 8.72590582e-01 1.05561582e+02 -7.5166 0.0006 0.0007 0.0009 7.2191 14.1344 43.7106 49.8142 67.7099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6986 49.8027 67.6196 107.0103 145.5903 162.5929 173.6760 184.7362 188.7955 203.1557 224.3142 243.6829 282.8049 300.8915 338.1072 346.4963 352.2575 373.2862 378.1159 390.1071 394.6103 433.9513 488.2131 515.1599 535.7785 554.5161 642.4044 700.8388 707.5490 718.8880 760.8824 802.0766 813.1294 829.4072 864.1544 871.4104 888.9686 915.9791 940.4412 945.4345 974.6278 1003.9994 1030.4726 1053.1443 1057.7072 1060.1367 1081.1555 1088.1402 1107.2720 1121.3840 1134.7874 1158.7527 1171.8945 1180.5592 1231.4316 1244.4408 1250.7926 1268.4522 1275.3846 1287.7566 1298.0603 1299.7788 1303.0591 1331.5791 1340.2079 1343.7773 1346.5351 1349.0239 1353.2079 1374.8156 1416.9454 1431.3182 1448.5135 1457.0132 1460.6430 1461.7598 1464.4339 1469.3754 1475.3685 1478.8493 1484.5683 1489.1775 1537.4682 1600.6169 2524.7324 2854.8380 2859.3297 2874.8369 2971.0899 2974.1873 3000.0344 3006.7047 3007.4937 3011.9143 3014.3931 3017.6773 3021.1045 3031.8573 3038.1015 3051.5370 3071.2695 3074.4080 3074.8172 3103.6429 3561.4627 4.8288 3.5387 4.0125 4.8016 1.5169 3.1894 2.0970 2.8440 2.8671 2.1049 5.6033 3.7108 2.6427 2.4008 2.7242 2.9367 3.7274 2.0579 1.7621 1.8289 1.8890 3.5342 2.6867 5.0026 3.0933 3.9810 4.8507 3.1507 1.5007 1.5364 2.0170 2.4866 2.0146 2.2596 1.3369 2.0199 5.6700 2.2652 2.0779 2.1228 3.0219 2.1696 2.1323 2.0034 2.3703 2.4036 2.2376 2.3427 1.3950 2.1103 1.7251 1.4673 1.3038 1.6768 1.3558 1.4014 1.6245 1.5957 1.3815 1.3930 1.4251 1.3040 1.2360 1.4534 1.3444 1.3351 1.5266 1.7845 1.5396 1.2881 4.7151 1.1593 1.0792 1.0902 1.0934 1.0885 1.0869 1.0771 1.0537 1.0557 1.1091 1.0981 3.6497 1.2895 1.0688 1.0602 1.0689 1.0704 1.0602 1.0605 1.0650 1.0816 1.0627 1.0708 1.0804 1.0721 1.0746 1.0960 1.0930 1.0982 1.0993 1.1006 1.1011 1.0965 1.0674 0.0054 0.0052 0.0108 0.0324 0.0189 0.0497 0.0373 0.0572 0.0602 0.0512 0.1661 0.1298 0.1245 0.1281 0.1835 0.2077 0.2725 0.1690 0.1484 0.1640 0.1733 0.3921 0.3773 0.7822 0.5232 0.7212 1.1794 0.9118 0.4427 0.4678 0.6880 0.9425 0.7848 0.9158 0.5882 0.9037 2.6400 1.1197 1.0828 1.1180 1.6912 1.2885 1.3340 1.3092 1.5624 1.5916 1.5410 1.6343 1.0077 1.5635 1.3088 1.1608 1.0550 1.3769 1.2113 1.2787 1.4974 1.5127 1.3239 1.3610 1.4147 1.2979 1.2365 1.5183 1.4227 1.4204 1.6308 1.9134 1.6610 1.4344 5.5775 1.3994 1.3341 1.3636 1.3744 1.3703 1.3733 1.3701 1.3514 1.3603 1.4403 1.4347 5.0830 1.9465 4.0140 5.0909 5.1488 5.2124 5.5142 5.5272 5.6473 5.7608 5.6631 5.7232 5.7842 5.7524 5.7788 5.9357 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