Gaussian 09 GINC-KIMIK2019 CBGUSER 000125099 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.1848999999998 0 1 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21631.inp" -scrdir="/scratch/" chk=000125099.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125099 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 19 21 22 22 22 23 23 23 3 9 14 41 20 9 11 13 10 12 17 14 20 22 10 20 10 14 12 15 16 19 24 25 21 26 18 27 28 29 30 21 23 31 32 33 34 35 36 37 38 39 40 1.4519 1.4348 1.2325 0.9725 1.2338 1.4667 1.4136 1.4625 1.4001 1.4204 1.462 1.3962 1.4111 1.4595 1.2988 1.3743 1.5086 1.5002 1.42 1.4067 1.4071 1.5147 1.0969 1.0947 1.3919 1.0876 1.397 1.0872 1.0957 1.0956 1.0952 1.3891 1.4938 1.0934 1.0941 1.0955 1.0866 1.0943 1.0946 1.093 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 1 9 9 11 10 10 12 14 14 20 10 1 1 1 5 5 10 6 6 8 5 5 12 6 6 11 5 5 5 19 19 24 2 2 7 11 11 21 12 12 18 6 6 6 28 28 29 16 16 21 13 13 13 31 31 32 4 4 7 15 15 18 7 7 7 35 35 36 18 18 18 38 38 39 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 41 11 13 13 12 17 17 20 22 22 20 5 10 14 10 14 14 8 9 9 12 15 15 11 16 16 19 24 25 24 25 25 7 9 9 21 26 26 18 27 27 28 29 30 29 30 30 21 23 23 31 32 33 32 33 33 7 8 8 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 104.955 95.9443 114.0833 120.2683 113.658 120.2928 121.845 117.7826 124.5319 117.9934 117.3189 122.9208 111.3251 104.5448 101.3416 109.3953 111.8065 117.8532 123.3913 115.9794 120.6096 119.9493 120.1708 119.8746 118.6666 123.239 118.0697 111.4933 110.3408 111.2325 109.3986 109.1756 104.9858 124.6879 121.1442 114.1113 120.7918 120.3805 118.8208 121.2884 120.7573 117.9536 110.9969 110.8119 112.0141 109.6333 106.7861 106.4138 120.2148 119.9681 119.8155 112.0248 112.8762 109.4402 108.3757 106.9652 106.8645 120.9451 119.7138 119.3411 119.7548 119.3468 120.8984 109.8855 108.1523 111.6992 108.6382 109.1903 109.2179 110.9472 111.323 110.0404 106.9896 108.8424 108.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 9 3 3 3 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 12 12 17 17 10 10 17 17 10 10 10 12 12 12 20 20 22 22 14 14 22 22 14 14 14 20 20 20 20 20 10 10 1 1 5 5 14 14 1 1 5 5 10 10 5 5 15 15 5 5 12 12 6 6 11 11 5 5 5 24 24 24 25 25 25 11 11 26 26 12 12 27 27 16 16 23 23 16 16 16 21 21 21 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 3 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 17 17 17 17 17 17 14 14 14 14 20 20 20 20 22 22 22 22 22 22 10 10 20 20 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 21 23 23 23 23 23 23 41 5 10 14 1 10 14 1 10 14 12 15 12 15 19 24 25 19 24 25 8 9 8 9 11 16 11 16 28 29 30 28 29 30 2 9 2 9 4 8 4 8 35 36 37 35 36 37 6 9 4 7 6 8 6 8 6 8 2 7 2 7 2 7 6 16 6 16 21 26 21 26 18 27 18 27 31 32 33 31 32 33 31 32 33 18 34 18 34 21 23 21 23 15 34 15 34 38 39 40 38 39 40 -109.5255 178.0062 59.999 -62.9799 -62.7168 52.3236 -175.2724 156.9498 -88.0098 44.3942 -30.1964 150.6372 112.7986 -66.3677 78.8884 -159.3301 -43.2329 -61.6007 60.1808 176.278 -165.4084 16.2003 11.2737 -167.1176 8.7569 -173.0905 -168.0575 10.0951 -120.274 117.6596 -1.0095 56.4879 -65.5785 175.7524 172.9912 -4.2902 -2.339 -179.6204 -171.5135 8.578 3.8454 -176.0631 -141.1743 100.3852 -19.8325 43.1551 -75.2854 164.4969 179.1356 -2.5446 175.3043 -4.786 73.413 -105.0264 -45.9044 135.6561 -175.0629 6.4977 -67.0381 110.3502 51.6303 -130.9815 179.6529 -2.9589 -1.7698 179.9813 177.399 -0.8499 179.9963 -0.9717 0.8293 179.8614 -177.8273 1.8771 0.3356 -179.9599 -61.123 61.5453 -179.5845 176.5516 -60.78 58.0902 62.1769 -175.1547 -56.2845 -0.2643 179.7393 -179.3112 0.6924 0.2216 179.7647 -179.4909 0.0522 -0.2623 179.7341 -179.8061 0.1903 35.4893 154.5211 -85.0246 -144.9658 -25.934 94.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13642 LenP2D= 43839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00454 0.00610 0.00778 0.00859 0.00889 0.00961 0.01053 0.01278 0.01413 0.01446 0.01481 0.01580 0.01628 0.01647 0.01749 0.01858 0.01985 0.02048 0.02075 0.02095 0.02186 0.02222 0.02846 0.03389 0.04451 0.05206 0.05529 0.05716 0.05879 0.06117 0.07153 0.07242 0.07480 0.07668 0.07736 0.07762 0.09289 0.09665 0.10846 0.13701 0.15378 0.15629 0.15765 0.15889 0.15987 0.16000 0.16001 0.16004 0.16007 0.16014 0.16027 0.16072 0.16183 0.16233 0.16393 0.16448 0.19018 0.19684 0.21334 0.22429 0.23169 0.23533 0.23803 0.24501 0.24648 0.24823 0.24903 0.25038 0.25087 0.26038 0.27497 0.29233 0.29552 0.31084 0.31251 0.33086 0.33537 0.33935 0.34148 0.34183 0.34199 0.34203 0.34227 0.34240 0.34285 0.34320 0.34343 0.34385 0.34425 0.34471 0.34771 0.35085 0.35203 0.35258 0.36102 0.36698 0.37143 0.37804 0.38465 0.40995 0.41300 0.42314 0.42745 0.43491 0.44828 0.45470 0.46158 0.46886 0.48349 0.48566 0.52833 0.53595 0.59335 0.64253 0.88540 0.89363 RFO step: Lambda=-6.16353980D-07. 1 2 3 0.00180555 0.00000329 0.00000000 0.00000314 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.87724 3.03316 2.38704 1.89403 2.37725 2.69799 2.68353 2.83750 2.60659 2.68515 2.79833 2.63123 2.72941 2.79803 2.51294 2.63932 2.85723 2.94306 2.70194 2.68185 2.67479 2.91086 2.09035 2.07209 2.65977 2.06092 2.66839 2.06575 2.08554 2.08612 2.07604 2.67489 2.86855 2.08026 2.08581 2.08970 2.07075 2.07851 2.08506 2.07716 2.08693 2.08611 2.09290 1.98299 1.77215 2.09764 2.08661 2.05897 2.12424 2.06740 2.09152 2.15571 2.07647 2.04701 2.11939 1.76448 1.82165 1.86360 2.02954 2.02128 1.93429 2.07886 2.08633 2.11178 2.10607 2.12482 2.05223 2.08002 2.10314 2.10001 1.97990 1.87401 1.87962 1.94741 1.90967 1.86873 2.12853 2.14708 2.00693 2.11827 2.09814 2.06677 2.12588 2.08814 2.06916 1.92242 1.92269 1.87281 1.91210 1.91866 1.91487 2.05281 2.11084 2.11936 1.91234 1.96584 1.90898 1.90002 1.88827 1.88673 2.08502 2.14752 2.04735 2.11713 2.07695 2.08911 1.90542 1.91764 1.88957 1.89469 1.94104 1.91551 1.94919 1.94369 1.94101 1.88283 1.87204 1.87141 -1.71105 -2.94878 1.22131 -0.82815 -1.63850 0.32101 2.63868 1.19715 -3.12653 -0.80885 -0.19094 2.96310 -3.03134 0.12269 2.00456 -2.11867 -0.11150 -1.43626 0.72369 2.73087 3.13175 0.10847 -0.01809 -3.04137 0.03407 -3.11419 -3.09916 0.03576 -2.09546 2.07649 -0.00728 1.03804 -1.07319 3.12623 -3.09567 0.08340 0.14461 -2.95951 -2.91629 0.30971 0.12816 -2.92902 -2.49218 1.71503 -0.37668 0.74198 -1.33400 2.85748 2.99861 -0.26308 3.00678 -0.22249 1.64341 -1.37758 -0.28299 2.97920 -2.63964 0.62255 -1.63715 1.46653 0.31170 -2.86781 2.67237 -0.50714 0.00280 -3.13213 3.13246 -0.00248 3.13354 -0.01130 0.00402 -3.14082 -3.13124 0.01214 0.00360 -3.13620 -1.16436 0.95326 3.05168 2.99948 -1.16608 0.93234 0.93474 3.05237 -1.13240 -0.00669 3.13606 3.13809 -0.00234 -0.00593 3.11661 3.13388 -0.02676 0.00743 -3.13533 -3.11501 0.02541 0.54507 2.65135 -1.54562 -2.61631 -0.51002 1.57619 -0.00002 0.00037 -0.00006 0.00003 -0.00007 -0.00002 -0.00006 0.00004 -0.00009 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00007 0.00002 0.00000 -0.00015 0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00001 0.00004 -0.00017 0.00013 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00218 -0.00227 -0.00200 -0.00038 -0.00032 0.00019 0.00025 -0.00014 -0.00025 -0.00069 -0.00080 0.00353 0.00351 0.00340 0.00406 0.00403 0.00392 -0.00063 -0.00074 0.00072 0.00084 0.00039 0.00050 0.00075 0.00087 0.00012 0.00023 0.00020 0.00014 -0.00024 -0.00030 0.00035 0.00030 -0.00066 -0.00056 -0.00104 -0.00095 0.00024 0.00047 0.00063 0.00086 0.00069 0.00073 0.00059 0.00063 0.00075 0.00093 0.00096 0.00087 0.00105 0.00108 0.00068 0.00086 0.00090 0.00007 0.00003 -0.00016 -0.00020 0.00012 -0.00002 0.00008 -0.00006 -0.00045 -0.00041 -0.00031 -0.00028 -0.00146 -0.00152 -0.00150 -0.00160 -0.00166 -0.00164 -0.00043 0.00169 -0.00005 0.00007 -0.00001 -0.00044 -0.00005 0.00018 -0.00012 0.00004 0.00001 0.00009 -0.00030 0.00012 0.00024 0.00030 -0.00031 -0.00054 -0.00003 -0.00004 0.00004 -0.00017 0.00001 0.00007 -0.00004 0.00002 -0.00003 0.00001 -0.00013 0.00013 0.00004 0.00010 0.00004 0.00007 0.00003 0.00003 0.00002 0.00006 -0.00005 0.00001 0.00002 0.00004 0.00000 0.00033 0.00002 0.00020 -0.00023 0.00020 -0.00003 0.00000 0.00004 0.00010 0.00008 -0.00015 -0.00018 -0.00046 -0.00011 -0.00068 0.00015 0.00048 0.00034 -0.00014 0.00012 0.00009 -0.00010 0.00001 0.00009 -0.00003 0.00001 0.00002 0.00005 -0.00029 -0.00008 0.00015 0.00008 0.00007 0.00012 -0.00011 0.00000 -0.00009 -0.00020 0.00029 -0.00011 -0.00001 0.00012 -0.00007 0.00011 -0.00015 0.00014 0.00039 -0.00042 0.00006 0.00010 -0.00016 0.00005 0.00018 -0.00013 0.00008 -0.00025 0.00004 0.00002 -0.00026 0.00024 0.00002 0.00012 -0.00014 0.00016 -0.00021 -0.00032 0.00005 -0.00008 0.00039 -0.00003 -0.00003 0.00008 -0.00005 0.00002 0.00000 -0.00067 -0.00234 -0.00227 -0.00230 -0.00063 -0.00099 0.00026 0.00002 -0.00033 0.00091 0.00070 0.00091 0.00013 0.00034 -0.00063 -0.00061 -0.00071 0.00002 0.00003 -0.00007 -0.00069 -0.00135 -0.00033 -0.00100 0.00099 0.00093 0.00063 0.00057 -0.00362 -0.00382 -0.00328 -0.00327 -0.00347 -0.00293 0.00139 0.00095 0.00109 0.00066 -0.00161 -0.00164 -0.00130 -0.00134 0.00506 0.00502 0.00487 0.00477 0.00473 0.00457 -0.00066 0.00002 0.00106 0.00112 0.00078 0.00011 0.00133 0.00067 0.00008 -0.00058 -0.00070 -0.00025 -0.00145 -0.00100 -0.00037 0.00008 -0.00065 -0.00059 -0.00085 -0.00079 0.00026 0.00053 0.00047 0.00073 0.00059 0.00074 0.00053 0.00068 0.00107 0.00133 0.00142 0.00129 0.00156 0.00164 0.00106 0.00133 0.00141 0.00013 0.00012 -0.00013 -0.00014 0.00008 0.00008 -0.00007 -0.00007 -0.00041 -0.00039 -0.00041 -0.00040 -0.00215 -0.00226 -0.00222 -0.00214 -0.00225 -0.00221 2.87681 3.03485 2.38699 1.89411 2.37723 2.69755 2.68348 2.83768 2.60647 2.68519 2.79834 2.63132 2.72910 2.79814 2.51318 2.63961 2.85693 2.94252 2.70191 2.68181 2.67483 2.91070 2.09036 2.07216 2.65972 2.06094 2.66836 2.06576 2.08542 2.08624 2.07608 2.67498 2.86859 2.08032 2.08584 2.08973 2.07077 2.07857 2.08501 2.07716 2.08695 2.08615 2.09290 1.98332 1.77216 2.09784 2.08637 2.05917 2.12420 2.06739 2.09156 2.15581 2.07655 2.04685 2.11921 1.76402 1.82153 1.86292 2.02969 2.02176 1.93463 2.07872 2.08645 2.11188 2.10596 2.12483 2.05233 2.07999 2.10315 2.10003 1.97995 1.87372 1.87954 1.94756 1.90975 1.86880 2.12865 2.14697 2.00693 2.11819 2.09794 2.06706 2.12578 2.08813 2.06927 1.92234 1.92280 1.87266 1.91225 1.91905 1.91444 2.05288 2.11094 2.11921 1.91240 1.96602 1.90885 1.90010 1.88802 1.88677 2.08504 2.14726 2.04760 2.11715 2.07707 2.08897 1.90559 1.91743 1.88924 1.89475 1.94096 1.91590 1.94916 1.94366 1.94109 1.88277 1.87206 1.87142 -1.71172 -2.95112 1.21905 -0.83045 -1.63913 0.32002 2.63894 1.19717 -3.12686 -0.80794 -0.19024 2.96401 -3.03121 0.12303 2.00393 -2.11928 -0.11221 -1.43625 0.72373 2.73080 3.13106 0.10712 -0.01842 -3.04237 0.03507 -3.11326 -3.09853 0.03634 -2.09908 2.07267 -0.01055 1.03477 -1.07666 3.12330 -3.09428 0.08435 0.14571 -2.95885 -2.91790 0.30807 0.12686 -2.93036 -2.48712 1.72005 -0.37182 0.74675 -1.32927 2.86205 2.99795 -0.26306 3.00785 -0.22137 1.64419 -1.37746 -0.28166 2.97987 -2.63956 0.62197 -1.63785 1.46627 0.31025 -2.86881 2.67200 -0.50706 0.00216 -3.13272 3.13161 -0.00327 3.13380 -0.01078 0.00449 -3.14009 -3.13065 0.01288 0.00413 -3.13552 -1.16329 0.95459 3.05310 3.00077 -1.16453 0.93398 0.93580 3.05369 -1.13099 -0.00656 3.13618 3.13797 -0.00248 -0.00586 3.11669 3.13382 -0.02683 0.00702 -3.13573 -3.11543 0.02501 0.54292 2.64910 -1.54784 -2.61845 -0.51228 1.57397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000038 0.009894 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120742e-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 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 19 21 22 22 22 23 23 23 3 9 14 41 20 9 11 13 10 12 17 14 20 22 10 20 10 14 12 15 16 19 24 25 21 26 18 27 28 29 30 21 23 31 32 33 34 35 36 37 38 39 40 1.5226 1.6051 1.2632 1.0023 1.258 1.4277 1.4201 1.5015 1.3793 1.4209 1.4808 1.3924 1.4443 1.4807 1.3298 1.3967 1.512 1.5574 1.4298 1.4192 1.4154 1.5404 1.1062 1.0965 1.4075 1.0906 1.4121 1.0931 1.1036 1.1039 1.0986 1.4155 1.518 1.1008 1.1038 1.1058 1.0958 1.0999 1.1034 1.0992 1.1044 1.1039 1.1075 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 3 1 9 9 11 10 10 12 14 14 20 10 1 1 1 5 5 10 6 6 8 5 5 12 6 6 11 5 5 5 19 19 24 2 2 7 11 11 21 12 12 18 6 6 6 28 28 29 16 16 21 13 13 13 31 31 32 4 4 7 15 15 18 7 7 7 35 35 36 18 18 18 38 38 39 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 41 11 13 13 12 17 17 20 22 22 20 5 10 14 10 14 14 8 9 9 12 15 15 11 16 16 19 24 25 24 25 25 7 9 9 21 26 26 18 27 27 28 29 30 29 30 30 21 23 23 31 32 33 32 33 33 7 8 8 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.6171 101.5364 120.1861 119.5537 117.9701 121.7098 118.4532 119.8354 123.5131 118.973 117.2849 121.4323 101.0972 104.3726 106.7763 116.2842 115.8108 110.8266 119.1097 119.5381 120.9963 120.6688 121.7432 117.5844 119.1764 120.5009 120.3215 113.4401 107.373 107.6944 111.5784 109.4158 107.0702 121.9558 123.0187 114.9886 121.3682 120.2143 118.4172 121.8041 119.6419 118.5539 110.1463 110.1621 107.3039 109.5555 109.9311 109.7138 117.6176 120.9425 121.4306 109.5693 112.6343 109.3764 108.8629 108.1899 108.1015 119.463 123.0439 117.3046 121.3026 119.0003 119.697 109.1727 109.8727 108.2642 108.5578 111.2131 109.7505 111.6803 111.365 111.2117 107.8782 107.2598 107.2242 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 3 3 3 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 12 12 17 17 10 10 17 17 10 10 10 12 12 12 20 20 22 22 14 14 22 22 14 14 14 20 20 20 20 20 10 10 1 1 5 5 14 14 1 1 5 5 10 10 5 5 15 15 5 5 12 12 6 6 11 11 5 5 5 24 24 24 25 25 25 11 11 26 26 12 12 27 27 16 16 23 23 16 16 16 21 21 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 3 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 17 17 17 17 17 17 14 14 14 14 20 20 20 20 22 22 22 22 22 22 10 10 20 20 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 21 23 23 23 23 23 41 5 10 14 1 10 14 1 10 14 12 15 12 15 19 24 25 19 24 25 8 9 8 9 11 16 11 16 28 29 30 28 29 30 2 9 2 9 4 8 4 8 35 36 37 35 36 37 6 9 4 7 6 8 6 8 6 8 2 7 2 7 2 7 6 16 6 16 21 26 21 26 18 27 18 27 31 32 33 31 32 33 31 32 33 18 34 18 34 21 23 21 23 15 34 15 34 38 39 40 38 39 -98.0359 -168.9527 69.9762 -47.4493 -93.8792 18.3923 151.1855 68.5917 -179.1367 -46.3436 -10.9399 169.773 -173.6831 7.0298 114.8526 -121.3911 -6.3883 -82.2917 41.4646 156.4674 179.4359 6.2149 -1.0367 -174.2577 1.9523 -178.43 -177.5687 2.049 -120.061 118.9741 -0.4169 59.4755 -61.4894 179.1196 -177.3687 4.7784 8.2857 -169.5673 -167.0912 17.745 7.343 -167.8207 -142.7912 98.264 -21.5823 42.5123 -76.4325 163.7213 171.8076 -15.0733 172.2761 -12.7477 94.1607 -78.9293 -16.2142 170.6958 -151.2403 35.6698 -93.8016 84.0258 17.8593 -164.3133 153.1156 -29.057 0.1606 -179.4579 179.4766 -0.1419 179.5386 -0.6476 0.2304 -179.9558 -179.407 0.6958 0.2064 -179.6908 -66.7129 54.6179 174.8485 171.8575 -66.8117 53.4189 53.5569 174.8877 -64.8817 -0.3834 179.6831 179.7995 -0.134 -0.34 178.5685 179.5583 -1.5332 0.4257 -179.6413 -178.4772 1.4559 31.2301 151.9113 -88.5576 -149.9033 -29.2221 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.1848999999998 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0.24416 0.51799 0.22022 0.51733 0.22838 0.51990 0.22477 0.51303 0.23936 0.51459 0.25149 0.50497 0.19083 0.51614 0.24293 0.51363 0.24874 0.51291 0.25583 0.51966 0.23414 0.51000 0.23609 0.51170 0.23018 0.50896 0.23392 0.51406 0.25967 0.51368 0.25784 0.51209 0.24919 0.49574 0.12571 6.0988 0.6775 -1.9728 6.4456 -132.0034 -133.2186 -137.0296 12.0048 -0.3641 14.5039 2.0804 0.8653 -2.9457 12.0048 -0.3641 14.5039 65.7963 11.1324 9.0467 58.5305 -54.2089 16.6163 -4.6512 9.9419 3.1800 -26.5762 -5692.0228 -1635.0181 -926.3801 177.7708 -27.6734 -18.5848 39.4215 0.1873 24.8384 -1355.2867 -1204.7523 -421.8046 52.5395 -13.6523 -12.1742 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 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322343 0.000000 1.522568 3.786912 0.000000 4.418759 4.654182 3.571309 0.000000 2.344524 2.898962 3.734287 5.494750 0.000000 3.292230 4.789363 4.124494 4.669776 2.846909 0.000000 3.218220 2.322949 2.950923 2.335814 3.745075 4.125279 0.000000 3.125930 4.129050 3.071947 2.334375 3.717714 2.335720 2.426419 0.000000 1.605079 2.482952 2.617750 4.090819 1.427716 2.499010 2.489246 2.474935 0.000000 2.463167 3.679083 3.066288 3.532339 2.497258 1.379346 2.769693 1.329789 1.511983 0.000000 3.202342 4.270469 4.636795 6.285856 1.420064 2.458496 4.856975 4.173848 2.468562 2.844245 0.000000 3.607826 5.062326 4.811114 5.952828 2.476338 1.420920 5.020555 3.648284 2.876847 2.445805 1.429805 0.000000 2.970172 2.797508 4.297032 6.449880 1.501540 4.342975 4.417534 4.996221 2.531359 3.890825 2.504263 3.828348 0.000000 2.538662 1.263167 2.907943 3.611882 2.529844 3.763087 1.392386 2.878829 1.557399 2.527057 3.799959 4.292902 3.040645 0.000000 4.312337 5.213564 5.816388 7.694641 2.480162 3.737492 6.159195 5.591081 3.772525 4.262003 1.419174 2.436720 2.877608 4.988721 0.000000 4.886400 6.439690 6.068331 7.132093 3.768152 2.462535 6.389736 4.797781 4.289662 3.732271 2.468045 1.415438 4.969639 5.701852 2.801780 0.000000 4.494825 6.063154 5.023028 4.877490 4.327005 1.480812 4.986705 2.735465 3.852804 2.457988 3.816022 2.511066 5.823745 4.950991 4.947167 2.877129 0.000000 5.689353 7.108249 7.020163 8.405951 4.301664 3.765140 7.435017 6.082820 5.166318 4.915806 2.881660 2.470633 5.183620 6.563590 2.460660 1.412053 4.287930 0.000000 4.400452 3.094059 5.636574 7.279296 2.543118 5.221565 5.082758 5.910515 3.599856 4.835773 3.290118 4.615639 1.540363 3.720359 3.330193 5.625021 6.659819 5.662843 0.000000 3.397449 3.653460 2.898609 1.257985 4.246644 3.628202 1.444339 1.396666 2.857361 2.378258 5.057061 4.821002 5.245916 2.499120 6.459164 6.072627 4.120001 7.289616 6.081024 0.000000 5.420805 6.554676 6.883444 8.626388 3.769483 4.235558 7.308670 6.389023 4.928728 5.100508 2.464668 2.814666 4.283467 6.235529 1.407488 2.418804 5.132162 1.415489 4.635144 7.428403 0.000000 4.436743 2.792338 3.913775 2.755002 5.000782 5.589274 1.480652 3.755392 3.863458 4.244268 6.212294 6.469874 5.391057 2.475555 7.446191 7.841077 6.380277 8.855021 5.852062 2.497828 8.654496 0.000000 7.126709 8.611244 8.408947 9.679731 5.819324 5.011291 8.865054 7.345526 6.649598 6.267914 4.399432 3.861118 6.664561 8.049924 3.856417 2.549974 5.199910 1.517973 7.062675 8.619191 2.559056 10.294462 0.000000 3.256260 3.834706 4.660609 7.220709 2.114266 4.729797 5.328452 5.654142 3.233320 4.486004 2.634843 3.995646 1.106168 3.994855 2.599703 4.947193 6.180325 4.946636 2.202186 6.028735 3.914173 6.347558 6.360045 0.000000 2.682606 2.253097 3.746377 6.053558 2.111347 4.791334 3.968125 4.953014 2.549835 4.052420 3.364645 4.547099 1.096505 2.649719 3.914188 5.793678 6.246980 6.140870 2.167480 4.936591 5.311611 4.765395 7.637274 1.771445 0.000000 4.589603 5.121252 6.106292 8.198138 2.728061 4.633015 6.441376 6.249428 4.137671 4.931564 2.182018 3.435132 2.512469 5.150038 1.090592 3.891944 5.932637 3.433471 2.737384 6.948700 2.152066 7.607420 4.710394 2.056658 3.565231 0.000000 5.494491 7.163800 6.499551 7.203176 4.647807 2.691311 6.799465 4.906249 4.928699 4.067333 3.455783 2.174611 5.946797 6.305386 3.894921 1.093147 2.494445 2.159741 6.628010 6.265681 3.408136 8.253431 2.736656 5.970019 6.704218 4.985040 0.000000 5.379388 6.545180 6.002277 5.562142 4.800912 2.129911 5.593329 3.499340 4.512215 3.184940 4.141764 2.808791 6.284581 5.522873 5.122828 2.848412 1.103622 4.172336 6.908367 4.815457 5.135307 6.935584 4.911763 6.676689 6.821949 6.138476 2.304246 0.000000 4.769479 6.822044 5.285047 5.546019 4.841815 2.130340 5.780431 3.477338 4.454946 3.178822 4.174396 2.823046 6.289878 5.702005 5.160395 2.848448 1.103926 4.186664 7.256090 4.858125 5.164226 7.195778 4.926814 6.472335 6.725987 6.181948 2.268266 1.803392 0.000000 4.578991 6.014489 4.780776 4.015445 4.767324 2.089847 4.552203 2.173292 3.977916 2.470206 4.547825 3.395210 6.244989 4.820822 5.801392 3.952580 1.098592 5.364135 7.107046 3.462094 6.132140 5.846348 6.298044 6.710790 6.503455 6.720712 3.585120 1.803191 1.801038 0.000000 4.584899 2.460027 5.631272 6.787488 2.850584 5.308454 4.523664 5.652473 3.559511 4.741372 3.791705 4.949431 2.172659 3.264103 4.113931 6.059245 6.692612 6.277444 1.100824 5.644732 5.401154 5.123904 7.691998 3.099957 2.457667 3.699266 6.979587 6.903711 7.420866 7.005409 0.000000 4.979134 3.948923 6.320652 7.808194 2.806517 5.159729 5.721009 6.213302 4.045701 5.048343 3.076270 4.346629 2.213515 4.399465 2.809064 5.143398 6.527167 5.006233 1.103764 6.577360 3.941159 6.599952 6.314731 2.626198 3.103751 2.236199 6.162039 6.625214 7.108387 7.103285 1.793257 0.000000 5.066699 3.705524 6.249762 8.122941 3.481588 6.250900 5.872250 6.882926 4.504678 5.833642 4.211414 5.595072 2.173894 4.515780 4.033619 6.548446 7.706215 6.447805 1.105821 6.959816 5.285141 6.491243 7.795897 2.494438 2.530345 3.210448 7.585175 7.984949 8.252807 8.154045 1.787363 1.788742 0.000000 6.318286 7.335989 7.807889 9.684154 4.641068 5.331232 8.279437 7.467848 5.891651 6.168589 3.446502 3.910328 4.890843 7.140494 2.162697 3.417716 6.202687 2.177436 5.067458 8.474081 1.095794 9.584925 2.771429 4.382558 5.937124 2.457746 4.320439 6.158699 6.188906 7.216653 5.925331 4.287483 5.541489 0.000000 5.271824 3.710428 4.689750 2.545753 5.754086 5.929530 2.114663 3.936734 4.580099 4.653207 6.853314 6.938474 6.292973 3.303164 8.132491 8.248618 6.509679 9.342241 6.674957 2.651590 9.264692 1.099898 10.726350 7.275487 5.760121 8.379238 8.548056 6.976675 7.380814 5.851060 5.882713 7.329772 7.376148 10.229100 0.000000 4.510578 3.344610 3.682328 2.913048 5.514085 6.155399 2.126135 4.225356 4.326659 4.778361 6.766583 7.049588 5.797198 3.053817 7.992846 8.434060 6.935344 9.449714 6.417828 2.904994 9.226913 1.103368 10.902222 6.654223 5.022605 8.116963 8.845161 7.609318 7.641285 6.360041 5.784842 7.256402 6.956055 10.149612 1.788765 0.000000 4.787412 2.336250 4.515080 3.815616 4.978974 6.025331 2.102536 4.492031 4.085998 4.727159 6.264920 6.720360 5.120532 2.541002 7.374824 8.101208 6.961179 8.991161 5.333896 3.390569 8.643783 1.099184 10.455332 6.132201 4.477885 7.401174 8.619795 7.435312 7.816782 6.550626 4.499267 6.126878 5.874927 9.502768 1.814635 1.801472 0.000000 7.332423 9.101038 8.492996 9.654151 6.316447 5.060148 9.097052 7.341426 6.961571 6.388456 4.920183 4.120941 7.294739 8.410232 4.610101 2.725337 4.970686 2.182301 7.843591 8.679742 3.428410 10.556287 1.104354 7.002224 8.197198 5.540513 2.506362 4.706355 4.506679 6.043971 8.432958 7.175210 8.621763 3.759432 10.937228 11.122814 10.825310 0.000000 7.611746 9.158933 8.948005 10.516115 6.316633 5.861445 9.592762 8.187307 7.267920 7.051745 4.917781 4.618967 6.966734 8.683917 4.111821 3.423863 6.165748 2.178039 7.345403 9.425671 2.723005 11.013360 1.103924 6.506013 7.954847 4.787983 3.734564 5.961961 5.833921 7.261755 8.089360 6.581597 7.952690 2.524980 11.518440 11.578636 11.127297 1.785153 0.000000 7.805533 8.947854 9.089243 10.060381 6.288780 5.442447 9.224101 7.745618 7.131696 6.700906 4.897815 4.352142 7.140845 8.430952 4.356810 3.076433 5.551739 2.178849 7.336452 9.004748 3.097889 10.614783 1.107516 6.946544 8.152576 5.169334 3.164015 5.053481 5.423336 6.629699 7.882796 6.486411 8.093861 3.219589 10.977143 11.308864 10.729074 1.781005 1.780253 0.000000 1.983222 4.602512 1.002280 3.502953 4.148568 3.874757 3.454355 2.853992 3.021447 3.004670 4.796528 4.691270 4.936502 3.576976 6.011024 5.826907 4.531980 6.871374 6.312144 2.962338 6.923438 4.509307 8.171637 5.219799 4.541322 6.448910 6.111517 5.580819 4.655953 4.236183 6.349615 6.882629 6.996436 7.887112 5.125147 4.310334 5.238040 8.128561 8.749516 8.882962 0.000000 0.4716159 0.1968880 0.1559639 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13470 LenP2D= 42821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1100.28100247305 -1100.28091217108 0.000090301971 -1100.14744630792 0.133465863157 -1100.15710282644 -0.009656518514 -1100.76361639469 -0.606513568251 -1100.76977508625 -0.006158691558 -1100.80416067151 -0.034385585262 -1100.80863942966 -0.004478758148 -1100.80906638794 -0.000426958281 -1100.80913586840 -0.000069480463 -1100.80915118435 -0.000015315953 -1100.80931113171 -0.000159947353 -1100.80930655607 0.000004575641 -1100.80931237514 -0.000005819074 -1100.80931239174 -0.000000016602 -1100.80931250198 -0.000000110241 -1100.80931251832 -0.000000016337 -1100.80931251971 -0.000000001386 -1100.80931251987 -0.000000000168 -1100.80931251981 0.000000000062 -1100.80931251986 -0.000000000044 -1100.80931252 21 1.097239437731e+03 -6.813111625559e+03 2.493718196646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39945212e+00 2.66544557e-01 -7.76153382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052242640 -0.039561296 0.036548991 -0.007488774 -0.030962245 0.008744930 -0.028150986 0.009923693 0.014041926 -0.038295146 0.015614661 -0.009834921 -0.004716593 0.002044649 0.024128633 -0.009387073 -0.004146748 0.000288472 -0.000234074 -0.024441713 -0.002060644 0.017405374 0.028729322 -0.012128606 0.022092776 -0.004074377 -0.034949462 0.007097521 -0.003811930 -0.007017983 0.005472628 -0.001541037 0.006760986 -0.001056294 -0.005817089 0.004230965 -0.010403734 -0.011110330 -0.005850932 -0.015392941 0.023166033 -0.028825456 -0.006104443 -0.004117366 -0.002180339 -0.005763917 0.009661178 0.000777817 -0.006864196 0.009803661 -0.003433847 0.008474377 0.010006378 0.002066818 -0.001021398 0.001593452 -0.016745466 0.016033098 0.001946465 0.005794741 -0.001704616 -0.013690538 -0.001827487 -0.011719637 0.001637719 0.001449876 0.005171424 0.003484080 0.003896273 0.004674511 -0.002727053 0.004189523 -0.005457035 -0.001728286 0.005317511 -0.004953256 -0.004296517 0.000838772 -0.000217214 0.005057040 0.000408680 0.005117796 -0.000536839 -0.003510314 0.005775433 0.000896178 0.004692406 -0.007667855 -0.005676734 -0.000361138 -0.004552897 0.005701851 0.000191544 0.006067393 0.002269988 0.001296738 -0.001284606 -0.003012715 -0.006495101 0.005277838 -0.002546679 0.001215235 -0.001694966 0.003386879 -0.002985929 -0.007256025 0.000088897 0.003297285 0.005259531 -0.003968835 0.002248432 0.002066131 0.006433569 0.000923614 0.004226263 -0.003669738 0.000478250 0.006172206 0.002879452 -0.005582739 0.002760734 0.027112921 0.009961943 0.052242640 0.012499454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.85860926342 -1100.85864165300 -0.000032389577 -1100.85863508291 0.000006570083 -1100.85864278561 -0.000007702694 -1100.85864298913 -0.000000203519 -1100.85864302374 -0.000000034613 -1100.85864303007 -0.000000006329 -1100.85864303030 -0.000000000234 -1100.85864303030 0.000000000003 -1100.85864303037 -0.000000000067 -1100.85864303 10 1.095795628020e+03 -6.692856562526e+03 2.434682811213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825267 -18.818401 -18.761658 -18.746478 -14.086886 -14.065721 -14.058546 -14.007418 -10.033730 -10.033708 -10.028376 -10.018334 -9.974382 -9.973187 -9.944678 -9.938067 -9.929676 -9.924338 -9.923307 -9.921486 -9.917961 -9.905185 -9.885994 -1.007881 -0.983038 -0.964123 -0.947422 -0.902189 -0.877851 -0.845737 -0.819464 -0.790577 -0.723465 -0.721437 -0.704226 -0.679454 -0.676806 -0.649023 -0.626532 -0.610107 -0.590717 -0.576545 -0.550547 -0.534012 -0.532341 -0.517507 -0.491971 -0.465072 -0.460092 -0.447947 -0.443401 -0.432706 -0.432133 -0.422988 -0.417473 -0.407608 -0.403474 -0.391709 -0.386805 -0.376478 -0.372543 -0.371457 -0.369370 -0.367264 -0.355455 -0.353429 -0.351588 -0.349029 -0.341552 -0.337847 -0.333521 -0.324296 -0.317719 -0.306874 -0.279860 -0.269093 -0.257760 -0.245808 -0.242299 -0.232549 -0.227597 -0.220027 -0.215152 -0.189914 -0.109513 -0.076601 -0.057279 -0.045365 -0.027309 -0.000724 0.042179 0.049953 0.071872 0.073387 0.080358 0.082877 0.088538 0.092038 0.098907 0.105536 0.110010 0.115713 0.117654 0.123373 0.130389 0.139390 0.140439 0.144906 0.146145 0.154432 0.161807 0.163947 0.166339 0.170246 0.179945 0.180590 0.184583 0.190426 0.194019 0.203071 0.209306 0.218761 0.225806 0.232069 0.236596 0.239899 0.242176 0.244936 0.251016 0.257120 0.264770 0.268376 0.277640 0.283212 0.293090 0.301214 0.305042 0.308915 0.317589 0.322434 0.324179 0.333769 0.337065 0.347928 0.352365 0.353626 0.363259 0.365090 0.373041 0.382422 0.385599 0.396601 0.399836 0.406367 0.412390 0.418126 0.425084 0.436574 0.439199 0.446126 0.455639 0.457845 0.473292 0.480796 0.483570 0.497577 0.503944 0.516797 0.520657 0.524845 0.557624 0.569885 0.582061 0.591483 0.598591 0.614231 0.618021 0.630560 0.633978 0.654475 0.659534 0.671738 0.709778 0.714869 0.719064 0.723390 0.746762 0.766849 0.773224 0.783901 0.801740 0.812924 0.829238 0.837720 0.843605 0.858218 0.877483 0.893312 0.899535 0.902912 0.916403 0.924331 0.943063 0.956987 0.968822 0.975651 0.979879 0.997691 0.999767 1.013700 1.028839 1.035899 1.053685 1.063402 1.072005 1.075205 1.094353 1.096315 1.101375 1.117449 1.131361 1.142314 1.144701 1.172273 1.191635 1.196919 1.211100 1.231399 1.250038 1.260321 1.277601 1.306244 1.341217 1.393053 1.418458 1.441847 1.468911 1.521328 1.587184 1.640525 1.685621 1.704786 1.755523 22.281492 22.387065 22.441507 22.504589 22.541224 22.544394 22.555072 22.560007 22.578413 22.610861 22.631598 22.656554 22.681176 22.700642 22.784932 31.493822 31.500561 31.556570 31.568690 41.403500 41.473129 41.545406 41.553422 29.118069 29.119078 29.116761 29.117083 22.045121 22.046038 22.044257 22.043888 15.958048 15.957625 15.956193 15.954816 15.954604 15.954629 15.956254 15.958274 15.955753 15.957010 15.953120 15.953792 15.954402 15.956007 15.956563 2.409161 2.411099 2.541300 1.951214 2.002466 2.239057 2.085474 2.616309 1.708460 1.587460 1.776916 1.675870 1.555849 1.585905 1.569144 1.771232 1.646435 1.691019 1.631867 1.446539 1.465588 1.724705 1.508580 1.723404 1.665500 1.386185 1.411453 1.500265 1.395413 1.377756 1.264764 1.439979 1.406493 1.795966 1.429907 0.994958 1.608419 1.337395 1.714782 1.542767 1.677209 1.238575 1.885815 1.621328 1.283326 1.600593 1.537797 1.301938 1.394385 1.411349 1.232290 1.567696 1.457190 2.365203 2.208502 2.148828 2.081700 2.270001 1.688790 2.498646 1.842213 2.158091 3.149286 1.974476 1.693135 1.917454 2.353410 1.696267 1.599410 1.959570 1.510771 1.803615 1.189295 1.625572 1.532897 1.658627 1.609679 1.260903 1.541092 1.819750 1.813283 1.668809 1.334003 1.460609 1.292679 1.253099 1.266779 1.935015 1.361993 1.198216 1.512077 1.273970 1.200567 1.715488 1.401869 1.602171 1.620518 1.568193 1.407607 1.634272 1.351953 1.407811 1.333588 1.442145 1.820201 1.340144 1.931961 2.003385 1.450877 1.646175 1.671846 2.126449 1.714278 1.847402 1.444196 1.879395 1.609029 1.794589 1.875950 1.843115 1.999625 1.888805 1.956977 2.015253 1.816021 1.808281 2.348499 1.848843 1.920770 2.027662 2.119525 2.469405 2.099761 2.338052 1.941940 1.631032 2.196069 1.872578 2.023543 2.857224 3.072755 2.413821 3.048722 1.954082 2.226740 2.249560 1.778747 2.175561 2.327100 2.404458 2.080489 2.428385 2.362292 3.092719 2.379645 2.571686 2.493914 2.103403 2.512410 2.241785 2.398657 2.446633 2.389265 2.495642 2.563161 2.516037 2.614261 2.451452 2.535730 2.594396 2.715681 2.702769 2.737814 3.117550 2.963704 2.853850 2.622765 2.911668 2.782551 2.896230 2.747370 2.884353 2.872561 3.003452 2.826780 2.882589 2.903455 2.783317 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.96998 1.26535 0.98371 0.28881 0.44451 0.28337 1.13251 0.85916 0.97240 0.86988 1.28613 1.06334 1.02937 0.43599 0.27245 0.33229 1.13273 0.85900 0.98666 0.94336 0.95634 1.15753 1.18775 0.34327 0.36884 0.40715 1.13254 0.85915 0.97795 0.85165 1.15602 1.16829 1.04813 0.29263 0.35607 0.36925 1.15915 0.83102 0.80978 0.77580 0.94098 0.96860 1.16798 0.01724 0.09815 0.39699 1.15916 0.83102 0.82240 0.72908 0.97455 0.98190 1.13009 0.06002 0.10334 0.39908 1.15925 0.83092 0.82934 0.71524 0.97567 0.99807 1.09902 0.11472 0.13990 0.33472 1.15958 0.83042 0.86762 0.74248 0.91099 1.11691 0.95251 -0.09747 0.28720 0.32100 1.17447 0.81364 0.73889 0.64168 0.87836 0.87093 0.75371 0.05105 0.05456 0.05249 1.17434 0.81410 0.76943 0.28133 0.86651 0.90084 0.79429 -0.04496 0.07090 0.18217 1.17430 0.81396 0.76126 0.32011 0.84755 0.91350 0.83722 -0.04539 -0.05264 0.18031 1.17428 0.81396 0.75887 0.30489 0.87433 0.87835 0.85245 -0.07001 -0.07331 0.20170 1.17432 0.81420 0.73736 0.64770 0.99165 0.72378 0.91542 0.19428 0.06698 0.08926 1.17450 0.81403 0.78745 0.22275 0.87420 0.82929 0.78725 0.05596 0.05043 0.12873 1.17430 0.81405 0.74883 0.53902 0.90799 0.93334 0.79881 0.00485 0.14831 0.25966 1.17430 0.81396 0.74393 0.58715 0.90306 0.93340 0.80546 0.09951 0.20528 0.26822 1.17421 0.81431 0.73315 0.73426 1.00246 0.74925 0.94834 0.24031 0.08871 0.18969 1.17439 0.81400 0.75513 0.39570 0.90169 0.90712 0.77231 -0.16576 -0.22603 0.18104 1.17423 0.81435 0.72519 0.69226 0.93902 0.91650 0.86051 0.24029 0.20852 0.12510 1.17448 0.81426 0.79186 0.23419 0.88497 0.82289 0.78580 0.09684 0.18088 0.18289 1.17437 0.81401 0.74881 0.57730 0.92774 0.91478 0.77490 0.19195 0.08978 0.24106 1.17424 0.81435 0.73658 0.70280 0.76170 0.97690 0.95451 0.08075 0.19200 0.21098 1.17419 0.81432 0.72291 0.73292 0.87899 0.92728 0.92692 0.16256 0.24137 0.23348 0.51627 0.26142 0.51107 0.20717 0.51695 0.23078 0.51735 0.22402 0.50946 0.24795 0.50972 0.25020 0.49953 0.18177 0.50674 0.22194 0.51261 0.26549 0.50864 0.27547 0.51576 0.24656 0.50793 0.24142 0.50777 0.23421 0.50573 0.23572 0.51023 0.26451 0.50990 0.26200 0.50689 0.25449 0.48237 0.14517 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 38 39 40 41 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.171350 -0.253520 -0.342620 -0.211671 -0.165703 -0.190634 -0.196860 -0.091253 -0.029784 0.191042 0.249805 0.284494 -0.354951 0.275414 -0.329168 -0.534263 -0.674700 0.490410 -0.695977 0.030941 -0.454708 -0.604811 -0.814939 0.222317 0.281756 0.252267 0.258631 0.242589 0.240088 0.318695 0.271319 0.221909 0.215898 0.237677 0.250643 0.258025 0.258550 0.225261 0.228092 0.238625 0.372465 0.00000 2.53138706e+00 5.24631530e-02 -4.29007192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4341 0.1333 -1.0904 6.5273 -131.4968 -133.8885 -136.7212 10.3138 4.2941 1.5715 2.5387 0.1470 -2.6857 10.3138 4.2941 1.5715 75.2795 -65.5906 63.5344 73.1841 -44.9056 -18.4500 -11.9815 1.7853 6.8506 19.1586 -5867.8152 -2196.5754 -770.7143 224.5148 213.1908 153.5628 -285.8439 97.4860 -258.8358 -1544.0851 -1214.0264 -524.9014 -137.3530 64.8862 -12.6658 0 -1100.858643 7.948E-9 7.86E-5 1.8874439,0.1093121,-1.996756,7.6680459,3.1925748,1.1684007 C01 [X(C15H18N4O4)] 2.5313871 0.0524632 -0.4290072 @ 0.000002191 -0.000153587 0.000382502 0.000032558 0.000046210 0.000023811 -0.000011913 0.000017712 -0.000071404 0.000049696 -0.000037075 -0.000051494 0.000220976 0.000143214 0.000092762 -0.000098042 0.000041344 -0.000016740 -0.000024745 0.000003349 -0.000125576 -0.000023212 0.000043713 0.000035339 -0.000205954 0.000008989 -0.000514765 0.000153087 -0.000041719 0.000019094 -0.000119180 -0.000098524 0.000003801 0.000046296 0.000006763 -0.000016226 -0.000067698 -0.000056348 -0.000046586 0.000111125 -0.000037414 0.000102040 0.000047982 0.000035062 0.000010934 0.000007143 0.000012574 0.000015000 0.000037253 -0.000063675 -0.000088765 -0.000028594 0.000034829 0.000020273 0.000009712 0.000054152 0.000064322 -0.000087978 0.000027977 0.000090823 -0.000025046 -0.000012857 -0.000017971 0.000008940 -0.000014394 0.000081204 0.000010679 -0.000005700 -0.000037002 -0.000008964 0.000010594 -0.000027806 -0.000021125 0.000004076 0.000019682 -0.000005585 0.000006719 -0.000016498 -0.000013077 0.000004247 0.000004848 -0.000012814 -0.000002552 0.000021921 -0.000015259 0.000010849 0.000049796 -0.000021041 0.000011972 0.000001825 -0.000003263 -0.000016851 -0.000036459 0.000017772 -0.000000632 -0.000002256 -0.000012088 -0.000024858 0.000013424 0.000018517 0.000009478 0.000004844 -0.000012784 -0.000001212 -0.000057140 -0.000002208 0.000032525 -0.000000995 0.000018594 -0.000013994 -0.000008759 -0.000000477 0.000017625 0.000011654 0.000004025 -0.000004543 0.000025808 0.000006795 -0.000004171 0.000006863 0.000017707 0.000006131 0.000033871 300.1848999999998 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000125099 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30348.inp" -scrdir="/scratch/" chk=000125099-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125099 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000473 0.000092 0.119385 0.026916 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.539398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.5194992145 266 624 266 84 84 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 41 41 41 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 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322343 0.000000 1.522569 3.786913 0.000000 4.418758 4.654182 3.571309 0.000000 2.344525 2.898962 3.734288 5.494750 0.000000 3.292230 4.789363 4.124494 4.669776 2.846910 0.000000 3.218220 2.322949 2.950924 2.335814 3.745075 4.125279 0.000000 3.125930 4.129050 3.071947 2.334375 3.717715 2.335719 2.426419 0.000000 1.605079 2.482952 2.617750 4.090818 1.427717 2.499009 2.489246 2.474934 0.000000 2.463167 3.679083 3.066288 3.532338 2.497259 1.379346 2.769692 1.329788 1.511983 0.000000 3.202342 4.270469 4.636796 6.285857 1.420065 2.458496 4.856976 4.173848 2.468562 2.844246 0.000000 3.607826 5.062325 4.811114 5.952828 2.476338 1.420920 5.020555 3.648283 2.876847 2.445805 1.429804 0.000000 2.970171 2.797508 4.297033 6.449879 1.501539 4.342975 4.417534 4.996220 2.531359 3.890825 2.504263 3.828347 0.000000 2.538661 1.263168 2.907943 3.611882 2.529844 3.763087 1.392386 2.878829 1.557399 2.527057 3.799959 4.292902 3.040645 0.000000 4.312338 5.213564 5.816389 7.694642 2.480162 3.737492 6.159195 5.591081 3.772526 4.262004 1.419174 2.436720 2.877607 4.988722 0.000000 4.886400 6.439689 6.068331 7.132093 3.768152 2.462535 6.389736 4.797781 4.289662 3.732271 2.468044 1.415438 4.969638 5.701852 2.801780 0.000000 4.494825 6.063154 5.023029 4.877491 4.327005 1.480812 4.986706 2.735466 3.852804 2.457989 3.816021 2.511066 5.823745 4.950992 4.947167 2.877129 0.000000 5.689352 7.108248 7.020163 8.405951 4.301664 3.765140 7.435017 6.082820 5.166318 4.915806 2.881659 2.470633 5.183619 6.563589 2.460660 1.412053 4.287929 0.000000 4.400452 3.094058 5.636574 7.279296 2.543117 5.221565 5.082757 5.910515 3.599857 4.835773 3.290119 4.615639 1.540363 3.720359 3.330193 5.625020 6.659819 5.662843 0.000000 3.397449 3.653460 2.898610 1.257985 4.246644 3.628202 1.444340 1.396665 2.857360 2.378257 5.057061 4.821001 5.245916 2.499120 6.459165 6.072627 4.120001 7.289616 6.081024 0.000000 5.420804 6.554675 6.883444 8.626388 3.769482 4.235558 7.308669 6.389023 4.928728 5.100509 2.464667 2.814666 4.283466 6.235529 1.407488 2.418804 5.132162 1.415489 4.635144 7.428403 0.000000 4.436743 2.792338 3.913775 2.755002 5.000782 5.589274 1.480651 3.755392 3.863457 4.244267 6.212294 6.469873 5.391057 2.475554 7.446190 7.841076 6.380278 8.855020 5.852061 2.497828 8.654495 0.000000 7.126710 8.611245 8.408948 9.679732 5.819325 5.011292 8.865054 7.345526 6.649598 6.267915 4.399432 3.861119 6.664561 8.049925 3.856418 2.549975 5.199910 1.517974 7.062676 8.619191 2.559057 10.294462 0.000000 3.256260 3.834705 4.660610 7.220709 2.114266 4.729798 5.328452 5.654142 3.233320 4.486005 2.634844 3.995646 1.106167 3.994855 2.599704 4.947193 6.180325 4.946636 2.202186 6.028735 3.914173 6.347558 6.360046 0.000000 2.682605 2.253097 3.746377 6.053558 2.111346 4.791334 3.968125 4.953013 2.549836 4.052420 3.364645 4.547098 1.096505 2.649719 3.914188 5.793677 6.246980 6.140870 2.167481 4.936591 5.311611 4.765394 7.637275 1.771445 0.000000 4.589602 5.121251 6.106292 8.198137 2.728060 4.633015 6.441376 6.249427 4.137671 4.931564 2.182017 3.435131 2.512468 5.150037 1.090591 3.891943 5.932637 3.433471 2.737384 6.948699 2.152065 7.607419 4.710394 2.056658 3.565231 0.000000 5.494490 7.163799 6.499551 7.203176 4.647806 2.691311 6.799465 4.906249 4.928699 4.067333 3.455782 2.174611 5.946796 6.305386 3.894921 1.093147 2.494445 2.159741 6.628010 6.265681 3.408136 8.253430 2.736657 5.970019 6.704217 4.985039 0.000000 5.379388 6.545180 6.002277 5.562142 4.800913 2.129912 5.593329 3.499340 4.512215 3.184940 4.141764 2.808791 6.284580 5.522873 5.122829 2.848413 1.103621 4.172336 6.908367 4.815457 5.135307 6.935584 4.911763 6.676690 6.821949 6.138476 2.304247 0.000000 4.769479 6.822043 5.285046 5.546019 4.841815 2.130339 5.780432 3.477338 4.454945 3.178822 4.174395 2.823046 6.289877 5.702005 5.160395 2.848448 1.103926 4.186664 7.256090 4.858125 5.164226 7.195778 4.926814 6.472335 6.725986 6.181948 2.268266 1.803392 0.000000 4.578991 6.014489 4.780775 4.015445 4.767324 2.089847 4.552203 2.173292 3.977916 2.470206 4.547825 3.395210 6.244988 4.820822 5.801393 3.952580 1.098592 5.364134 7.107046 3.462093 6.132140 5.846348 6.298044 6.710790 6.503455 6.720711 3.585120 1.803190 1.801039 0.000000 4.584898 2.460026 5.631272 6.787488 2.850583 5.308454 4.523663 5.652472 3.559511 4.741372 3.791705 4.949431 2.172659 3.264103 4.113931 6.059244 6.692612 6.277443 1.100824 5.644731 5.401154 5.123903 7.691998 3.099957 2.457667 3.699266 6.979586 6.903711 7.420865 7.005409 0.000000 4.979134 3.948922 6.320653 7.808194 2.806516 5.159730 5.721009 6.213301 4.045701 5.048343 3.076270 4.346629 2.213515 4.399465 2.809064 5.143398 6.527167 5.006233 1.103764 6.577360 3.941159 6.599951 6.314732 2.626198 3.103751 2.236199 6.162039 6.625214 7.108387 7.103285 1.793257 0.000000 5.066698 3.705523 6.249762 8.122941 3.481587 6.250900 5.872250 6.882925 4.504678 5.833642 4.211415 5.595071 2.173895 4.515780 4.033619 6.548445 7.706215 6.447804 1.105821 6.959816 5.285140 6.491242 7.795898 2.494438 2.530345 3.210448 7.585174 7.984949 8.252807 8.154045 1.787363 1.788741 0.000000 6.318286 7.335988 7.807889 9.684154 4.641068 5.331232 8.279437 7.467847 5.891651 6.168589 3.446501 3.910328 4.890842 7.140494 2.162697 3.417716 6.202686 2.177436 5.067458 8.474081 1.095794 9.584924 2.771430 4.382558 5.937124 2.457746 4.320439 6.158700 6.188906 7.216653 5.925331 4.287483 5.541488 0.000000 5.271823 3.710428 4.689750 2.545753 5.754086 5.929530 2.114663 3.936734 4.580099 4.653206 6.853314 6.938473 6.292973 3.303164 8.132491 8.248617 6.509679 9.342241 6.674956 2.651590 9.264692 1.099898 10.726350 7.275487 5.760120 8.379237 8.548056 6.976675 7.380814 5.851059 5.882713 7.329772 7.376148 10.229099 0.000000 4.510578 3.344611 3.682328 2.913047 5.514085 6.155398 2.126134 4.225355 4.326658 4.778360 6.766583 7.049587 5.797198 3.053817 7.992846 8.434059 6.935343 9.449713 6.417827 2.904994 9.226912 1.103369 10.902222 6.654223 5.022605 8.116962 8.845161 7.609318 7.641284 6.360040 5.784841 7.256402 6.956054 10.149611 1.788764 0.000000 4.787412 2.336251 4.515081 3.815616 4.978975 6.025332 2.102536 4.492032 4.085998 4.727159 6.264921 6.720360 5.120533 2.541002 7.374825 8.101208 6.961179 8.991161 5.333896 3.390569 8.643783 1.099184 10.455333 6.132201 4.477884 7.401173 8.619795 7.435313 7.816783 6.550626 4.499267 6.126878 5.874927 9.502768 1.814635 1.801472 0.000000 7.332423 9.101037 8.492996 9.654151 6.316447 5.060148 9.097052 7.341426 6.961571 6.388456 4.920182 4.120941 7.294738 8.410231 4.610101 2.725337 4.970685 2.182301 7.843591 8.679741 3.428410 10.556286 1.104353 7.002224 8.197198 5.540512 2.506362 4.706355 4.506679 6.043971 8.432957 7.175210 8.621762 3.759432 10.937227 11.122813 10.825310 0.000000 7.611746 9.158933 8.948005 10.516115 6.316633 5.861445 9.592762 8.187307 7.267920 7.051745 4.917781 4.618967 6.966733 8.683917 4.111821 3.423863 6.165747 2.178039 7.345403 9.425670 2.723006 11.013360 1.103924 6.506014 7.954847 4.787983 3.734564 5.961961 5.833921 7.261755 8.089361 6.581597 7.952690 2.524981 11.518440 11.578635 11.127297 1.785153 0.000000 7.805533 8.947853 9.089242 10.060381 6.288779 5.442446 9.224100 7.745618 7.131696 6.700906 4.897815 4.352142 7.140844 8.430951 4.356810 3.076432 5.551738 2.178849 7.336452 9.004748 3.097890 10.614782 1.107515 6.946544 8.152575 5.169333 3.164014 5.053481 5.423335 6.629699 7.882796 6.486411 8.093860 3.219589 10.977143 11.308863 10.729074 1.781005 1.780252 0.000000 1.983222 4.602512 1.002279 3.502952 4.148569 3.874757 3.454355 2.853992 3.021447 3.004670 4.796528 4.691270 4.936502 3.576975 6.011024 5.826907 4.531981 6.871374 6.312144 2.962338 6.923438 4.509306 8.171638 5.219799 4.541322 6.448909 6.111517 5.580820 4.655954 4.236183 6.349615 6.882628 6.996436 7.887112 5.125146 4.310333 5.238040 8.128561 8.749516 8.882962 0.000000 C15H18N4O4 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 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:19,23,17,22,13,21,15,16,18,11,12,10,14,20,9,8,6,7,5,2,4,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:41OO1OO1NNNN2CC3C3C3CC3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s5;s6s8s9;s5;s6s11;s5;s2s7s9;s11;s12;s6;s16;s13;s4s7s8;s15s18;s7;s18;s13;s13;s15;s16;s17;s17;s17;s19;s19;s19;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716159 0.1968880 0.1559639 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= 15225 NPrTT= 78352 LenC2= 13470 LenP2D= 42821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1100.32348702467 -1100.31005473423 0.013432290440 -1100.29632044980 0.013734284433 -1098.22379511045 2.072525339346 -1098.22411185031 -0.000316739853 -1097.97033939892 0.253772451385 -1098.60882110693 -0.638481708006 -1088.42504957185 10.183771535082 -1100.10952502226 -11.684475450418 -1100.08877926573 0.020745756536 -1100.19050974299 -0.101730477265 -1100.71311926809 -0.522609525096 -1100.80745215762 -0.094332889527 -1100.85274169549 -0.045289537878 -1100.85803041903 -0.005288723541 -1100.85854700354 -0.000516584507 -1100.85865962440 -0.000112620855 -1100.85869269320 -0.000033068808 -1100.85869616122 -0.000003468012 -1100.85869641757 -0.000000256356 -1100.85869650670 -0.000000089123 -1100.85869652095 -0.000000014258 -1100.85869652227 -0.000000001316 -1100.85869652295 -0.000000000682 -1100.85869652305 -0.000000000103 -1100.85869652306 -0.000000000006 -1100.85869652 26 1.095795299921e+03 -6.692856642577e+03 2.434683146919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062442. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.30D+03 2.58D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.79D+02 2.95D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.83D+00 1.08D-01. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.74D-04 2.38D-03. 91 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.66D-07 3.66D-05. 18 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.25D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.46D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.632 -15.429 219.010 7.654 0.547 125.649 741.794 -96.664 463.840 43.047 -1.463 230.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4992.600S 2017-07-18T11:48:40.000+02:00 -18.82526 -18.81841 -18.76164 -18.74647 -14.08689 -14.06571 -14.05854 -14.00743 -10.03373 -10.03371 -10.02837 -10.01835 -9.97439 -9.97319 -9.94468 -9.93807 -9.92967 -9.92434 -9.92331 -9.92148 -9.91796 -9.90518 -9.88600 -1.00788 -0.98303 -0.96412 -0.94742 -0.90218 -0.87785 -0.84574 -0.81946 -0.79058 -0.72347 -0.72144 -0.70422 -0.67945 -0.67680 -0.64902 -0.62653 -0.61011 -0.59071 -0.57654 -0.55055 -0.53401 -0.53234 -0.51750 -0.49197 -0.46507 -0.46009 -0.44795 -0.44340 -0.43270 -0.43213 -0.42299 -0.41747 -0.40761 -0.40347 -0.39171 -0.38680 -0.37648 -0.37254 -0.37146 -0.36937 -0.36726 -0.35545 -0.35343 -0.35159 -0.34903 -0.34155 -0.33785 -0.33352 -0.32429 -0.31772 -0.30687 -0.27986 -0.26910 -0.25775 -0.24581 -0.24230 -0.23254 -0.22759 -0.22003 -0.21514 -0.18991 -0.10951 -0.07660 -0.05728 -0.04536 -0.02730 -0.00073 0.04217 0.04994 0.07188 0.07339 0.08035 0.08288 0.08854 0.09204 0.09891 0.10554 0.11001 0.11571 0.11766 0.12339 0.13038 0.13939 0.14044 0.14491 0.14615 0.15440 0.16181 0.16394 0.16634 0.17025 0.17994 0.18061 0.18458 0.19043 0.19402 0.20306 0.20928 0.21876 0.22582 0.23208 0.23662 0.23991 0.24216 0.24494 0.25098 0.25712 0.26476 0.26839 0.27765 0.28322 0.29311 0.30120 0.30505 0.30891 0.31762 0.32243 0.32418 0.33379 0.33709 0.34793 0.35235 0.35363 0.36324 0.36510 0.37305 0.38241 0.38565 0.39658 0.39985 0.40641 0.41239 0.41813 0.42508 0.43652 0.43919 0.44614 0.45559 0.45775 0.47331 0.48076 0.48355 0.49757 0.50392 0.51673 0.52064 0.52484 0.55763 0.56988 0.58206 0.59147 0.59856 0.61423 0.61803 0.63056 0.63398 0.65446 0.65950 0.67175 0.70978 0.71484 0.71905 0.72336 0.74677 0.76683 0.77317 0.78391 0.80177 0.81292 0.82920 0.83774 0.84364 0.85822 0.87748 0.89332 0.89955 0.90289 0.91641 0.92433 0.94308 0.95703 0.96883 0.97568 0.97986 0.99770 0.99979 1.01373 1.02886 1.03588 1.05367 1.06341 1.07200 1.07522 1.09435 1.09631 1.10137 1.11746 1.13137 1.14232 1.14469 1.17232 1.19164 1.19695 1.21114 1.23141 1.25008 1.26033 1.27761 1.30624 1.34123 1.39308 1.41847 1.44183 1.46891 1.52134 1.58716 1.64049 1.68565 1.70480 1.75554 22.28149 22.38706 22.44151 22.50459 22.54122 22.54439 22.55507 22.56000 22.57841 22.61086 22.63160 22.65655 22.68117 22.70064 22.78493 31.49382 31.50057 31.55658 31.56868 41.40350 41.47314 41.54541 41.55343 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 38 39 40 41 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.171350 -0.253584 -0.342581 -0.211741 -0.165888 -0.190574 -0.196702 -0.090870 -0.029925 0.190650 0.249751 0.284561 -0.355072 0.275650 -0.329298 -0.534332 -0.674753 0.490570 -0.695912 0.030989 -0.454683 -0.604917 -0.814950 0.222334 0.281769 0.252311 0.258617 0.242604 0.240106 0.318711 0.271309 0.221906 0.215892 0.237669 0.250660 0.258059 0.258570 0.225254 0.228086 0.238616 0.372492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N N C C C C C C C C C C C C C C C -0.171350 -0.253584 0.029910 -0.211741 -0.165888 -0.190574 -0.196702 -0.090870 -0.029925 0.190650 0.249751 0.284561 0.149031 0.275650 -0.076987 -0.275714 0.126669 0.490570 0.013195 0.030989 -0.217014 0.162371 -0.122994 0.00000 -2.54795247e+00 4.69689696e-03 -3.20891048e-01 3.54632489e+02 -1.54287988e+01 2.19010432e+02 7.65361172e+00 5.47253277e-01 1.25649361e+02 -48.3200 -2.0829 -0.0006 -0.0005 -0.0001 6.6677 13.2506 24.8173 40.1142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.3100 24.7454 40.1113 49.0979 77.9656 81.6213 92.1629 123.6792 127.3571 158.8454 161.1682 171.1729 187.9800 201.7883 210.7461 236.7995 256.2024 258.9394 281.3169 296.4933 308.7312 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